LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.98826 3.98826 3.98826 Created orthogonal box = (0 0 0) to (4.88461 2.82013 133.552) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.51281 5.64026 6.90788 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.3344 ghost atom cutoff = 12.3344 binsize = 6.1672, 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 -1562.7365 -1562.7365 122437.31 -9663.3742 -9663.3742 386638.68 -1562.7365 0 100 -1586.8015 -1586.8015 -2744.0209 -5933.535 -1068.4333 -1230.0945 -1586.8015 0 200 -1587.0007 -1587.0007 984.61479 2898.5805 -1119.9112 1175.1751 -1587.0007 0 300 -1587.0215 -1587.0215 160.00537 -218.70432 234.48594 464.23449 -1587.0215 0 400 -1587.0384 -1587.0384 -108.78777 104.4444 -400.69524 -30.112466 -1587.0384 0 500 -1590.8171 -1590.8171 1101.4044 2046.6882 -2438.992 3696.517 -1590.8171 0 600 -1592.1075 -1592.1075 879.03089 1317.6351 509.57479 809.88278 -1592.1075 0 700 -1592.2831 -1592.2831 79.044133 936.31961 -73.127941 -626.05927 -1592.2831 0 800 -1592.367 -1592.367 -198.66193 1051.5367 -459.78641 -1187.7361 -1592.367 0 900 -1592.7195 -1592.7195 356.51707 1858.4808 -982.33908 193.40948 -1592.7195 0 1000 -1592.7882 -1592.7882 -317.33853 361.37213 -96.597373 -1216.7904 -1592.7882 0 1100 -1592.7933 -1592.7933 -8.5712321 31.92006 323.62696 -381.26072 -1592.7933 0 1200 -1592.8079 -1592.8079 58.520557 8.3793031 112.47907 54.703297 -1592.8079 0 1300 -1592.811 -1592.811 180.51505 -544.42398 817.63399 268.33516 -1592.811 0 1400 -1592.8121 -1592.8121 139.24219 124.04406 318.5506 -24.868082 -1592.8121 0 1500 -1592.8141 -1592.8141 -9.7204206 48.433339 -48.361054 -29.233547 -1592.8141 0 1600 -1592.8142 -1592.8142 12.585945 28.310204 38.929378 -29.481747 -1592.8142 0 1700 -1592.8143 -1592.8143 12.893701 -3.7639895 21.914335 20.530757 -1592.8143 0 1800 -1592.8143 -1592.8143 -17.66864 -13.727793 -14.612762 -24.665367 -1592.8143 0 1900 -1592.8144 -1592.8144 6.267274 28.641377 18.006126 -27.845681 -1592.8144 0 2000 -1592.8144 -1592.8144 -3.4556166 0.43572917 -4.2680907 -6.5344883 -1592.8144 0 2100 -1592.8144 -1592.8144 2.0218947 2.0409892 -0.028746528 4.0534414 -1592.8144 0 2200 -1592.8144 -1592.8144 1.0686825 1.4014907 1.2376711 0.56688585 -1592.8144 0 2300 -1592.8144 -1592.8144 0.14801602 0.34432084 0.33967459 -0.23994737 -1592.8144 0 2400 -1592.8144 -1592.8144 0.03018702 0.086584516 -0.033242684 0.03721923 -1592.8144 0 2500 -1592.8144 -1592.8144 -0.037438175 -0.047570156 -0.025995013 -0.038749356 -1592.8144 0 2600 -1592.8144 -1592.8144 -0.034266896 -0.06684346 -0.036969362 0.0010121345 -1592.8144 0 2700 -1592.8144 -1592.8144 -0.011483709 -0.02816507 -0.035521247 0.029235188 -1592.8144 0 2800 -1592.8144 -1592.8144 -0.0059678927 -0.028713876 -0.011852989 0.022663187 -1592.8144 0 2900 -1592.8144 -1592.8144 -0.00011835607 -0.00025961227 0.00012333301 -0.00021878896 -1592.8144 0 2955 -1592.8144 -1592.8144 4.9961209e-05 -0.00062324417 0.00040202926 0.00037109853 -1592.8144 0 Loop time of 9.7983 on 1 procs for 2955 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 = -1562.7364932 -1592.81442007 -1592.81442007 Force two-norm initial, final = 484.212 1.73711e-06 Force max component initial, final = 443.961 7.17348e-07 Final line search alpha, max atom move = 1 7.17348e-07 Iterations, force evaluations = 2955 5905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2864 | 6.2864 | 6.2864 | 0.0 | 64.16 Neigh | 2.209 | 2.209 | 2.209 | 0.0 | 22.54 Comm | 0.5111 | 0.5111 | 0.5111 | 0.0 | 5.22 Output | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.791 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58794 ave 58794 max 58794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58794 Ave neighs/atom = 506.845 Neighbor list builds = 1406 Dangerous builds = 880 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2955 -1562.5592 -1562.5592 121813.43 25407.418 -43712.722 383745.6 -1562.5592 0 3000 -1585.7895 -1585.7895 5079.4219 1408.8751 9647.3786 4182.0119 -1585.7895 0 3100 -1586.453 -1586.453 1174.1997 2334.8736 127.34955 1060.376 -1586.453 0 3200 -1586.5686 -1586.5686 442.05087 -1165.9992 3029.9593 -537.80752 -1586.5686 0 3300 -1588.1248 -1588.1248 -29130.67 -55501.474 -22621.952 -9268.5857 -1588.1248 0 3400 -1591.5693 -1591.5693 -5465.607 -10813.17 -2794.5688 -2789.0824 -1591.5693 0 3500 -1592.4637 -1592.4637 -1845.5993 -2467.8368 -2178.2258 -890.73514 -1592.4637 0 3600 -1592.7694 -1592.7694 -604.89505 -171.15428 -225.0231 -1418.5078 -1592.7694 0 3700 -1592.926 -1592.926 -1571.1881 -5694.853 2307.9234 -1326.6348 -1592.926 0 3800 -1593.0518 -1593.0518 881.28783 1756.9724 2254.0779 -1367.1869 -1593.0518 0 3900 -1593.1448 -1593.1448 -580.8906 1222.8261 -2046.9496 -918.54836 -1593.1448 0 4000 -1593.1655 -1593.1655 -690.57533 -299.50722 -913.92551 -858.29326 -1593.1655 0 4100 -1593.1698 -1593.1698 -99.284967 -103.12345 -185.49611 -9.2353473 -1593.1698 0 4200 -1593.1726 -1593.1726 88.897431 127.73254 -1.5078942 140.46765 -1593.1726 0 4300 -1593.1737 -1593.1737 -64.505246 -109.83826 5.3664797 -89.043955 -1593.1737 0 4400 -1593.174 -1593.174 -84.197248 -106.75879 -135.06966 -10.763297 -1593.174 0 4500 -1593.1742 -1593.1742 -63.073045 -78.846825 -54.757396 -55.614914 -1593.1742 0 4600 -1593.1742 -1593.1742 8.6280418 9.0338582 2.4101776 14.44009 -1593.1742 0 4700 -1593.1742 -1593.1742 1.3154974 -10.104052 9.913181 4.1373632 -1593.1742 0 4800 -1593.1742 -1593.1742 -28.421854 -15.297831 12.045621 -82.013352 -1593.1742 0 4900 -1593.1742 -1593.1742 0.7652945 0.2521665 0.16501604 1.878701 -1593.1742 0 5000 -1593.1742 -1593.1742 -2.0755586 -7.4547285 6.3982722 -5.1702195 -1593.1742 0 5100 -1593.1742 -1593.1742 3.0085471 1.1001086 2.779626 5.1459067 -1593.1742 0 5200 -1593.1742 -1593.1742 -1.0818945 -0.30528175 -1.8367367 -1.103665 -1593.1742 0 5300 -1593.1742 -1593.1742 0.13916783 -0.26324999 0.43838563 0.24236785 -1593.1742 0 5400 -1593.1742 -1593.1742 0.36443552 0.077729148 1.2410842 -0.22550677 -1593.1742 0 5500 -1593.1742 -1593.1742 0.47511954 -0.024953201 -0.056059444 1.5063713 -1593.1742 0 5600 -1593.1742 -1593.1742 0.17272052 0.72425611 -0.20671222 0.00061766807 -1593.1742 0 5700 -1593.1742 -1593.1742 0.16946605 0.13737209 0.70023421 -0.32920816 -1593.1742 0 5800 -1593.1742 -1593.1742 0.060193803 -0.21340414 0.19645662 0.19752892 -1593.1742 0 5900 -1593.1742 -1593.1742 0.0024127757 -0.041445321 0.034330965 0.014352684 -1593.1742 0 6000 -1593.1742 -1593.1742 -0.038324708 -0.059897401 0.042902635 -0.097979359 -1593.1742 0 6100 -1593.1742 -1593.1742 -0.0061084374 -0.042900697 0.03814515 -0.013569765 -1593.1742 0 6200 -1593.1742 -1593.1742 0.00010797781 -0.00025698857 -0.00053615103 0.001117073 -1593.1742 0 6300 -1593.1742 -1593.1742 0.00019380544 0.00032653306 2.8427132e-05 0.00022645612 -1593.1742 0 6330 -1593.1742 -1593.1742 -0.00018171709 -0.00011382521 -0.00073386595 0.0003025399 -1593.1742 0 Loop time of 8.92363 on 1 procs for 3375 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 = -1562.55922081 -1593.17421418 -1593.17421418 Force two-norm initial, final = 483.379 9.34973e-07 Force max component initial, final = 440.7 8.44567e-07 Final line search alpha, max atom move = 1 8.44567e-07 Iterations, force evaluations = 3375 6745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3108 | 6.3108 | 6.3108 | 0.0 | 70.72 Neigh | 1.6314 | 1.6314 | 1.6314 | 0.0 | 18.28 Comm | 0.29456 | 0.29456 | 0.29456 | 0.0 | 3.30 Output | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.686 | | | 7.69 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 = 1145 Dangerous builds = 676 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6330 -1593.1742 -1593.1742 -0.00018171763 -0.00011382451 -0.00073386699 0.00030253861 -1593.1742 0 6400 -1593.1742 -1593.1742 -2.0367576e-07 -7.73793e-07 4.1431003e-08 1.2133473e-07 -1593.1742 0 6412 -1593.1742 -1593.1742 -3.9433949e-08 -2.1329043e-07 1.3181736e-07 -3.6828784e-08 -1593.1742 0 Loop time of 0.1627 on 1 procs for 82 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 = -1593.17421418 -1593.17421418 -1593.17421418 Force two-norm initial, final = 9.29359e-07 2.92311e-10 Force max component initial, final = 8.42682e-07 2.44916e-10 Final line search alpha, max atom move = 1 2.44916e-10 Iterations, force evaluations = 82 164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13638 | 0.13638 | 0.13638 | 0.0 | 83.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057557 | 0.0057557 | 0.0057557 | 0.0 | 3.54 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.02 Modify | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.07 Other | | 0.02042 | | | 12.55 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 = 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 : 6412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6412 -1592.9976 -1592.9976 755.8944 -3831.2941 4100.2582 1998.7192 -1592.9976 0 6500 -1593.0014 -1593.0014 -6.3022134 -14.158406 94.376964 -99.125199 -1593.0014 0 6600 -1593.0014 -1593.0014 -1.8329174 -6.1849016 -7.3062337 7.992383 -1593.0014 0 6700 -1593.0014 -1593.0014 0.31465634 0.5795438 2.5477447 -2.1833194 -1593.0014 0 6706 -1593.0014 -1593.0014 0.28346382 0.63381878 0.077182589 0.1393901 -1593.0014 0 Loop time of 0.873228 on 1 procs for 294 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 = -1592.99756138 -1593.00140421 -1593.00140421 Force two-norm initial, final = 6.87648 0.000898812 Force max component initial, final = 4.70823 0.000728051 Final line search alpha, max atom move = 1 0.000728051 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60774 | 0.60774 | 0.60774 | 0.0 | 69.60 Neigh | 0.17381 | 0.17381 | 0.17381 | 0.0 | 19.90 Comm | 0.039562 | 0.039562 | 0.039562 | 0.0 | 4.53 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.04 Other | | 0.05168 | | | 5.92 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: 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 = 106 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6706 -1592.5617 -1592.5617 1912.2148 -3379.6721 4136.7962 4979.5202 -1592.5617 0 6800 -1592.5784 -1592.5784 4.8663333 -20.7488 11.70275 23.645049 -1592.5784 0 6900 -1592.5784 -1592.5784 7.2659701 18.756146 10.776183 -7.734419 -1592.5784 0 7000 -1592.5785 -1592.5785 -1.1630777 -3.3338186 1.7602498 -1.9156644 -1592.5785 0 7100 -1592.5785 -1592.5785 -0.2148239 -0.1954062 -0.2314942 -0.2175713 -1592.5785 0 7200 -1592.5785 -1592.5785 0.00084107178 0.0022762815 0.0024492984 -0.0022023646 -1592.5785 0 7300 -1592.5785 -1592.5785 1.0788468e-05 -2.1551238e-05 7.6984364e-05 -2.3067721e-05 -1592.5785 0 7400 -1592.5785 -1592.5785 3.1060621e-06 5.2614098e-06 2.7656581e-06 1.2911183e-06 -1592.5785 0 7500 -1592.5785 -1592.5785 4.2056906e-07 5.5583965e-07 -6.0257281e-08 7.6612481e-07 -1592.5785 0 Loop time of 1.75008 on 1 procs for 794 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 = -1592.5616839 -1592.57845188 -1592.57845188 Force two-norm initial, final = 8.56719 1.09713e-09 Force max component initial, final = 5.71824 8.79738e-10 Final line search alpha, max atom move = 1 8.79738e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2897 | 1.2897 | 1.2897 | 0.0 | 73.69 Neigh | 0.25553 | 0.25553 | 0.25553 | 0.0 | 14.60 Comm | 0.059614 | 0.059614 | 0.059614 | 0.0 | 3.41 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.06 Other | | 0.1441 | | | 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: 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 = 203 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 : 7500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7500 -1592.0203 -1592.0203 2532.5835 -2740.3674 3852.6418 6485.4761 -1592.0203 0 7600 -1592.0466 -1592.0466 -349.01423 -353.5959 -521.33723 -172.10956 -1592.0466 0 7700 -1592.0467 -1592.0467 2.6426731 2.9624994 2.3015154 2.6640044 -1592.0467 0 7800 -1592.0467 -1592.0467 -8.3665421 -8.0525186 -8.1810291 -8.8660787 -1592.0467 0 7900 -1592.0467 -1592.0467 1.8888768 2.8768852 0.90522577 1.8845195 -1592.0467 0 8000 -1592.0467 -1592.0467 0.18912889 0.41129692 0.17087071 -0.014780966 -1592.0467 0 8100 -1592.0467 -1592.0467 0.0031772215 0.0045531512 0.0014195991 0.0035589142 -1592.0467 0 8200 -1592.0467 -1592.0467 0.0002587147 -7.0087665e-05 0.00048126513 0.00036496665 -1592.0467 0 8300 -1592.0467 -1592.0467 4.1577965e-07 -2.0561138e-06 2.0694953e-06 1.2339575e-06 -1592.0467 0 8389 -1592.0467 -1592.0467 -1.5966929e-08 -2.9096144e-09 -3.3869051e-08 -1.1122123e-08 -1592.0467 0 Loop time of 2.3859 on 1 procs for 889 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 = -1592.02034125 -1592.04673453 -1592.04673453 Force two-norm initial, final = 9.48515 4.31758e-11 Force max component initial, final = 7.44884 3.89034e-11 Final line search alpha, max atom move = 1 3.89034e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7822 | 1.7822 | 1.7822 | 0.0 | 74.70 Neigh | 0.30819 | 0.30819 | 0.30819 | 0.0 | 12.92 Comm | 0.092248 | 0.092248 | 0.092248 | 0.0 | 3.87 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.04 Other | | 0.202 | | | 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: 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 = 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 : 8389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8389 -1591.488 -1591.488 2539.423 -2261.574 3216.2589 6663.5842 -1591.488 0 8400 -1591.5091 -1591.5091 276.0159 -793.87059 412.26347 1209.6548 -1591.5091 0 8500 -1591.5144 -1591.5144 -23.382148 -23.787687 -21.378727 -24.980029 -1591.5144 0 8600 -1591.5145 -1591.5145 -4.0037805 -0.95634575 -7.6322885 -3.4227072 -1591.5145 0 8700 -1591.5145 -1591.5145 7.6651418 7.8655449 4.1877022 10.942178 -1591.5145 0 8800 -1591.5145 -1591.5145 -0.26945506 -0.29683154 0.074447954 -0.58598158 -1591.5145 0 8900 -1591.5145 -1591.5145 -0.030163049 -0.022518589 -0.018940264 -0.049030295 -1591.5145 0 9000 -1591.5145 -1591.5145 0.0062843745 0.02049457 0.00063438789 -0.0022758346 -1591.5145 0 9100 -1591.5145 -1591.5145 4.3109881e-07 4.288994e-06 -1.3175945e-06 -1.6781031e-06 -1591.5145 0 9163 -1591.5145 -1591.5145 2.5015962e-07 2.8924871e-07 2.3399868e-07 2.2723147e-07 -1591.5145 0 Loop time of 1.65118 on 1 procs for 774 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 = -1591.48799095 -1591.51451044 -1591.51451044 Force two-norm initial, final = 9.1687 9.42124e-10 Force max component initial, final = 7.65515 3.32411e-10 Final line search alpha, max atom move = 1 3.32411e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2144 | 1.2144 | 1.2144 | 0.0 | 73.55 Neigh | 0.23224 | 0.23224 | 0.23224 | 0.0 | 14.06 Comm | 0.058244 | 0.058244 | 0.058244 | 0.0 | 3.53 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.05 Other | | 0.1452 | | | 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: 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 = 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 : 9163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9163 -1591.0287 -1591.0287 2261.1448 -1714.7909 2716.6517 5781.5736 -1591.0287 0 9200 -1591.0477 -1591.0477 36.520976 635.5488 -333.35495 -192.63092 -1591.0477 0 9300 -1591.049 -1591.049 -4.7981596 -13.528158 -11.814857 10.948536 -1591.049 0 9400 -1591.049 -1591.049 -1.9265212 -4.907047 -4.7961588 3.9236423 -1591.049 0 9500 -1591.049 -1591.049 -5.2165436 -1.2178473 -3.995244 -10.43654 -1591.049 0 9600 -1591.049 -1591.049 0.058142153 0.0388288 0.055384719 0.08021294 -1591.049 0 9700 -1591.049 -1591.049 0.0062776073 -0.0048087602 0.01238249 0.011259093 -1591.049 0 9800 -1591.049 -1591.049 0.00027588128 0.00013322761 0.00027211034 0.00042230589 -1591.049 0 9900 -1591.049 -1591.049 3.6393574e-07 -7.8121586e-07 -4.3260541e-07 2.3056285e-06 -1591.049 0 9979 -1591.049 -1591.049 3.7434479e-08 -9.9637595e-09 4.0856265e-09 1.1818157e-07 -1591.049 0 Loop time of 2.13657 on 1 procs for 816 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.02871382 -1591.04901204 -1591.04901204 Force two-norm initial, final = 7.85004 1.42303e-10 Force max component initial, final = 6.6434 1.35794e-10 Final line search alpha, max atom move = 1 1.35794e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4799 | 1.4799 | 1.4799 | 0.0 | 69.27 Neigh | 0.38459 | 0.38459 | 0.38459 | 0.0 | 18.00 Comm | 0.070231 | 0.070231 | 0.070231 | 0.0 | 3.29 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.05 Other | | 0.2006 | | | 9.39 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: 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 = 238 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 : 9979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9979 -1590.6782 -1590.6782 1653.7875 -1223.2604 1822.5248 4362.098 -1590.6782 0 10000 -1590.6886 -1590.6886 52.559812 -194.01207 298.97304 52.718457 -1590.6886 0 10100 -1590.69 -1590.69 15.847344 40.054035 3.3157844 4.1722114 -1590.69 0 10200 -1590.6901 -1590.6901 6.200002 6.9795729 5.4574951 6.1629379 -1590.6901 0 10300 -1590.6901 -1590.6901 -0.19623959 0.0063617912 -0.55052552 -0.044555039 -1590.6901 0 10400 -1590.6901 -1590.6901 0.39070347 -0.22830707 0.86131819 0.53909929 -1590.6901 0 10500 -1590.6901 -1590.6901 0.01386231 0.064076149 -0.077925377 0.055436159 -1590.6901 0 10600 -1590.6901 -1590.6901 -0.040265541 -0.057793209 -0.023937681 -0.039065732 -1590.6901 0 10700 -1590.6901 -1590.6901 -0.019977339 -0.01770048 -0.020362214 -0.021869324 -1590.6901 0 10800 -1590.6901 -1590.6901 -7.1474067e-05 -0.00016583321 2.3649162e-05 -7.223815e-05 -1590.6901 0 10900 -1590.6901 -1590.6901 3.6221433e-07 3.1481605e-07 2.9311755e-07 4.7870938e-07 -1590.6901 0 10910 -1590.6901 -1590.6901 -1.9094753e-09 3.185401e-08 1.6711396e-08 -5.4293832e-08 -1590.6901 0 Loop time of 3.24979 on 1 procs for 931 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 = -1590.67821297 -1590.69008537 -1590.69008537 Force two-norm initial, final = 5.80963 2.19618e-10 Force max component initial, final = 5.01336 6.23983e-11 Final line search alpha, max atom move = 1 6.23983e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4794 | 2.4794 | 2.4794 | 0.0 | 76.29 Neigh | 0.36729 | 0.36729 | 0.36729 | 0.0 | 11.30 Comm | 0.073451 | 0.073451 | 0.073451 | 0.0 | 2.26 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.03 Other | | 0.3284 | | | 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: 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 = 188 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10910 -1590.4553 -1590.4553 1079.9973 -707.74318 1129.8233 2817.9117 -1590.4553 0 11000 -1590.4601 -1590.4601 -38.349777 -63.479403 -69.164061 17.594134 -1590.4601 0 11100 -1590.4602 -1590.4602 5.7549891 12.982645 4.4038243 -0.12150229 -1590.4602 0 11200 -1590.4602 -1590.4602 0.3172964 0.62113829 -0.44010043 0.77085134 -1590.4602 0 11300 -1590.4602 -1590.4602 -0.14470554 -0.56923044 0.11145369 0.023660139 -1590.4602 0 11400 -1590.4602 -1590.4602 -0.76012136 -0.44885036 -1.0597543 -0.77175945 -1590.4602 0 11500 -1590.4602 -1590.4602 0.094681384 -0.068023547 0.15473111 0.19733659 -1590.4602 0 11536 -1590.4602 -1590.4602 -0.12371345 -0.16656677 -0.097703473 -0.10687011 -1590.4602 0 Loop time of 1.96646 on 1 procs for 626 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 = -1590.4552579 -1590.46020801 -1590.46020801 Force two-norm initial, final = 3.70968 0.000274614 Force max component initial, final = 3.23913 0.000191491 Final line search alpha, max atom move = 1 0.000191491 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3798 | 1.3798 | 1.3798 | 0.0 | 70.17 Neigh | 0.29711 | 0.29711 | 0.29711 | 0.0 | 15.11 Comm | 0.11287 | 0.11287 | 0.11287 | 0.0 | 5.74 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.03 Other | | 0.1759 | | | 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: 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 = 126 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11536 -1590.3685 -1590.3685 375.31169 -371.82339 415.29776 1082.4607 -1590.3685 0 11600 -1590.3693 -1590.3693 -3.234486 -5.6462777 -6.6061466 2.5489663 -1590.3693 0 11700 -1590.3693 -1590.3693 -0.80653626 0.23820947 -1.6045471 -1.0532711 -1590.3693 0 11800 -1590.3693 -1590.3693 0.20791069 -0.58932852 0.23700093 0.97605966 -1590.3693 0 11900 -1590.3693 -1590.3693 -0.27061572 -0.24061349 -0.5896753 0.018441642 -1590.3693 0 12000 -1590.3693 -1590.3693 0.1588604 0.62662242 -0.72848065 0.57843942 -1590.3693 0 12100 -1590.3693 -1590.3693 -0.036811353 -0.2507388 0.14528861 -0.004983873 -1590.3693 0 12200 -1590.3693 -1590.3693 -0.0010433664 -0.018770396 0.013874825 0.0017654721 -1590.3693 0 12300 -1590.3693 -1590.3693 -0.00024859853 -0.0011977716 -0.00077089346 0.0012228695 -1590.3693 0 12364 -1590.3693 -1590.3693 -1.4385983e-06 -1.2316422e-05 -2.8105329e-06 1.081116e-05 -1590.3693 0 Loop time of 2.69293 on 1 procs for 828 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 = -1590.36849719 -1590.36926964 -1590.36926964 Force two-norm initial, final = 1.45033 3.85316e-08 Force max component initial, final = 1.24439 1.41597e-08 Final line search alpha, max atom move = 1 1.41597e-08 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0444 | 2.0444 | 2.0444 | 0.0 | 75.92 Neigh | 0.24555 | 0.24555 | 0.24555 | 0.0 | 9.12 Comm | 0.17685 | 0.17685 | 0.17685 | 0.0 | 6.57 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.03 Other | | 0.2251 | | | 8.36 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: 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 = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12364 -1590.4206 -1590.4206 -221.07803 148.97921 -225.45076 -586.76255 -1590.4206 0 12400 -1590.4208 -1590.4208 9.9794119 13.358663 13.554013 3.0255595 -1590.4208 0 12500 -1590.4208 -1590.4208 0.16260431 -0.69925207 1.4987934 -0.31172842 -1590.4208 0 12600 -1590.4208 -1590.4208 -0.72700003 -2.0394837 -0.42313144 0.28161504 -1590.4208 0 12700 -1590.4208 -1590.4208 0.065161677 -0.039948449 -0.068761182 0.30419466 -1590.4208 0 12702 -1590.4208 -1590.4208 -0.014310241 -0.045166511 0.012913297 -0.010677507 -1590.4208 0 Loop time of 0.986572 on 1 procs for 338 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 = -1590.42056803 -1590.42078339 -1590.42078339 Force two-norm initial, final = 0.768026 6.52265e-05 Force max component initial, final = 0.674566 5.19238e-05 Final line search alpha, max atom move = 1 5.19238e-05 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64441 | 0.64441 | 0.64441 | 0.0 | 65.32 Neigh | 0.25047 | 0.25047 | 0.25047 | 0.0 | 25.39 Comm | 0.040436 | 0.040436 | 0.040436 | 0.0 | 4.10 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.04 Other | | 0.05082 | | | 5.15 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: 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 = 108 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12702 -1590.609 -1590.609 -837.20443 579.67074 -871.86789 -2219.4161 -1590.609 0 12800 -1590.6122 -1590.6122 75.825822 2.899574 150.80459 73.773307 -1590.6122 0 12900 -1590.6122 -1590.6122 -1.2383674 -1.4139741 -1.6255611 -0.67556695 -1590.6122 0 13000 -1590.6122 -1590.6122 -0.93535208 -0.1202692 -0.84474771 -1.8410393 -1590.6122 0 13100 -1590.6122 -1590.6122 0.1988802 0.16164823 0.10196606 0.33302629 -1590.6122 0 13200 -1590.6122 -1590.6122 -0.093065513 -0.046341282 -0.070254681 -0.16260058 -1590.6122 0 13300 -1590.6122 -1590.6122 -0.0097436141 0.00093800352 -0.0090861423 -0.021082703 -1590.6122 0 13400 -1590.6122 -1590.6122 -0.0031398146 -0.0014141943 -0.00041472055 -0.0075905289 -1590.6122 0 13500 -1590.6122 -1590.6122 6.6127149e-08 2.1510742e-07 -8.0401551e-08 6.3675578e-08 -1590.6122 0 13600 -1590.6122 -1590.6122 -6.3981799e-08 1.1115953e-07 -2.3606422e-07 -6.704071e-08 -1590.6122 0 Loop time of 2.14422 on 1 procs for 898 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 = -1590.60898252 -1590.61220888 -1590.61220888 Force two-norm initial, final = 2.91968 3.3119e-10 Force max component initial, final = 2.55147 2.71362e-10 Final line search alpha, max atom move = 1 2.71362e-10 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6994 | 1.6994 | 1.6994 | 0.0 | 79.26 Neigh | 0.18041 | 0.18041 | 0.18041 | 0.0 | 8.41 Comm | 0.066462 | 0.066462 | 0.066462 | 0.0 | 3.10 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.04 Other | | 0.1967 | | | 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: 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 = 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 : 13600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13600 -1590.9288 -1590.9288 -1360.0747 1126.1756 -1507.3055 -3699.0942 -1590.9288 0 13700 -1590.9378 -1590.9378 11.170982 30.014901 10.923931 -7.4258869 -1590.9378 0 13800 -1590.9379 -1590.9379 -4.0546987 0.42041091 -4.3827516 -8.2017554 -1590.9379 0 13900 -1590.9379 -1590.9379 0.46412962 0.61851304 -0.044402851 0.81827868 -1590.9379 0 14000 -1590.9379 -1590.9379 -0.25658586 -0.3249916 -0.190855 -0.25391099 -1590.9379 0 14100 -1590.9379 -1590.9379 0.0095070571 0.0029994945 0.015587135 0.0099345413 -1590.9379 0 14121 -1590.9379 -1590.9379 -0.00016080938 -0.0010304782 0.00012349237 0.00042455765 -1590.9379 0 Loop time of 1.30112 on 1 procs for 521 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 = -1590.92877932 -1590.93787856 -1590.93787856 Force two-norm initial, final = 4.93466 1.38524e-06 Force max component initial, final = 4.25216 1.18432e-06 Final line search alpha, max atom move = 1 1.18432e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88335 | 0.88335 | 0.88335 | 0.0 | 67.89 Neigh | 0.20812 | 0.20812 | 0.20812 | 0.0 | 16.00 Comm | 0.057765 | 0.057765 | 0.057765 | 0.0 | 4.44 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.05 Other | | 0.1512 | | | 11.62 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: 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 = 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 : 14121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14121 -1591.3622 -1591.3622 -1877.32 1459.1237 -2130.0767 -4961.007 -1591.3622 0 14200 -1591.3787 -1591.3787 -13.816069 -0.29237976 -6.1632823 -34.992545 -1591.3787 0 14300 -1591.3789 -1591.3789 -8.826937 -19.932148 -22.971824 16.42316 -1591.3789 0 14400 -1591.3789 -1591.3789 13.81153 28.136401 15.267306 -1.9691171 -1591.3789 0 14500 -1591.3789 -1591.3789 -1.3836218 -1.5015495 -0.68013764 -1.9691782 -1591.3789 0 14600 -1591.3789 -1591.3789 0.659177 0.40372898 1.2254929 0.34830914 -1591.3789 0 14664 -1591.3789 -1591.3789 0.3297377 0.13794764 0.64523674 0.20602871 -1591.3789 0 Loop time of 2.10401 on 1 procs for 543 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 = -1591.36222865 -1591.37888218 -1591.37888218 Force two-norm initial, final = 6.64802 0.00102269 Force max component initial, final = 5.70197 0.000741504 Final line search alpha, max atom move = 1 0.000741504 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4543 | 1.4543 | 1.4543 | 0.0 | 69.12 Neigh | 0.37539 | 0.37539 | 0.37539 | 0.0 | 17.84 Comm | 0.095887 | 0.095887 | 0.095887 | 0.0 | 4.56 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.03 Other | | 0.1777 | | | 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: 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 = 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 : 14664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14664 -1591.8779 -1591.8779 -2195.4191 1939.9834 -2727.9681 -5798.2726 -1591.8779 0 14700 -1591.8998 -1591.8998 61.672266 94.916937 182.61838 -92.518523 -1591.8998 0 14800 -1591.9011 -1591.9011 8.6563959 -56.100645 54.106802 27.963031 -1591.9011 0 14900 -1591.9011 -1591.9011 1.5673278 0.37792483 0.19622317 4.1278354 -1591.9011 0 15000 -1591.9011 -1591.9011 5.0025758 1.9359832 6.8854835 6.1862608 -1591.9011 0 15100 -1591.9011 -1591.9011 -0.17668734 -0.88529372 0.046210997 0.30902071 -1591.9011 0 15200 -1591.9011 -1591.9011 0.07252448 -0.10054028 0.14250734 0.17560638 -1591.9011 0 15300 -1591.9011 -1591.9011 0.073674364 0.24391392 0.0075809928 -0.030471825 -1591.9011 0 15400 -1591.9011 -1591.9011 4.1035305e-05 0.0007121572 -0.00016475275 -0.00042429854 -1591.9011 0 15500 -1591.9011 -1591.9011 -2.3621943e-06 -8.9345468e-06 2.5126778e-06 -6.6471393e-07 -1591.9011 0 15600 -1591.9011 -1591.9011 -7.9043129e-08 -9.6248162e-08 1.1076964e-07 -2.5165086e-07 -1591.9011 0 15650 -1591.9011 -1591.9011 3.1514549e-07 5.025162e-07 -8.1151185e-08 5.2407144e-07 -1591.9011 0 Loop time of 2.66791 on 1 procs for 986 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 = -1591.87785954 -1591.90111174 -1591.90111174 Force two-norm initial, final = 7.94813 8.44093e-10 Force max component initial, final = 6.66305 6.02262e-10 Final line search alpha, max atom move = 1 6.02262e-10 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9681 | 1.9681 | 1.9681 | 0.0 | 73.77 Neigh | 0.34283 | 0.34283 | 0.34283 | 0.0 | 12.85 Comm | 0.097924 | 0.097924 | 0.097924 | 0.0 | 3.67 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.01 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.04 Other | | 0.2577 | | | 9.66 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: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 216 Dangerous builds = 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 : 15650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15650 -1592.4211 -1592.4211 -2358.5988 2410.9701 -3280.2549 -6206.5117 -1592.4211 0 15700 -1592.4451 -1592.4451 -54.089207 -596.72882 307.75843 126.70276 -1592.4451 0 15800 -1592.4469 -1592.4469 5.6352329 27.564469 48.463534 -59.122305 -1592.4469 0 15900 -1592.4469 -1592.4469 6.9448948 16.350235 25.422316 -20.937867 -1592.4469 0 16000 -1592.4469 -1592.4469 -0.92220946 -3.1113226 -0.20560634 0.55030062 -1592.4469 0 16100 -1592.4469 -1592.4469 -0.21833824 -0.53529387 0.22508671 -0.34480756 -1592.4469 0 16200 -1592.4469 -1592.4469 -0.08866244 -0.10892194 0.017494358 -0.17455974 -1592.4469 0 16300 -1592.4469 -1592.4469 -0.074779847 0.12066143 -0.26039333 -0.084607638 -1592.4469 0 Loop time of 1.74091 on 1 procs for 650 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 = -1592.42111103 -1592.44691676 -1592.44691676 Force two-norm initial, final = 8.77747 0.000382735 Force max component initial, final = 7.13064 0.000299133 Final line search alpha, max atom move = 1 0.000299133 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.274 | 1.274 | 1.274 | 0.0 | 73.18 Neigh | 0.28564 | 0.28564 | 0.28564 | 0.0 | 16.41 Comm | 0.052229 | 0.052229 | 0.052229 | 0.0 | 3.00 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.04 Other | | 0.1282 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 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 : 16300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16300 -1592.9009 -1592.9009 -1985.5842 2961.0137 -3727.9812 -5189.785 -1592.9009 0 16400 -1592.9201 -1592.9201 -94.961226 -42.028047 -90.1191 -152.73653 -1592.9201 0 16500 -1592.9204 -1592.9204 -2.0441551 2.6384819 -6.7696869 -2.0012603 -1592.9204 0 16600 -1592.9204 -1592.9204 -0.11883582 0.59430238 1.3784566 -2.3292665 -1592.9204 0 16700 -1592.9204 -1592.9204 0.00029108962 0.42166452 -0.054338644 -0.36645261 -1592.9204 0 16745 -1592.9204 -1592.9204 0.13637793 -0.16269678 0.31351568 0.25831489 -1592.9204 0 Loop time of 0.959587 on 1 procs for 445 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 = -1592.90088575 -1592.92041672 -1592.92041672 Force two-norm initial, final = 8.28946 0.000669432 Force max component initial, final = 5.96117 0.000360113 Final line search alpha, max atom move = 1 0.000360113 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58702 | 0.58702 | 0.58702 | 0.0 | 61.17 Neigh | 0.24487 | 0.24487 | 0.24487 | 0.0 | 25.52 Comm | 0.03492 | 0.03492 | 0.03492 | 0.0 | 3.64 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.05 Other | | 0.09225 | | | 9.61 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: 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 = 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 : 16745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16745 -1593.1828 -1593.1828 -1124.6518 3559.1181 -3954.2764 -2978.7971 -1593.1828 0 16800 -1593.1897 -1593.1897 69.021748 28.582712 118.99897 59.483559 -1593.1897 0 16900 -1593.19 -1593.19 46.311488 71.2256 37.69683 30.012035 -1593.19 0 17000 -1593.19 -1593.19 0.42411075 1.0247725 -2.2791854 2.5267452 -1593.19 0 17100 -1593.19 -1593.19 -0.13792264 -0.23390905 0.4652773 -0.64513617 -1593.19 0 17200 -1593.19 -1593.19 0.065757916 0.065178508 0.18138999 -0.049294754 -1593.19 0 17300 -1593.19 -1593.19 0.0091724783 -0.0030779736 0.045914203 -0.015318795 -1593.19 0 17400 -1593.19 -1593.19 0.01123753 -0.021307592 -0.011536902 0.066557083 -1593.19 0 17500 -1593.19 -1593.19 -0.0055336642 -0.0088879199 -0.012000435 0.0042873625 -1593.19 0 17600 -1593.19 -1593.19 -5.940192e-08 3.0080325e-09 -3.1847564e-08 -1.4936623e-07 -1593.19 0 17698 -1593.19 -1593.19 -3.1400764e-08 -4.6413097e-08 -4.5218886e-08 -2.570308e-09 -1593.19 0 Loop time of 2.45157 on 1 procs for 953 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 = -1593.18276865 -1593.19001843 -1593.19001843 Force two-norm initial, final = 7.07987 8.45651e-11 Force max component initial, final = 4.54118 5.32816e-11 Final line search alpha, max atom move = 1 5.32816e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8217 | 1.8217 | 1.8217 | 0.0 | 74.31 Neigh | 0.33571 | 0.33571 | 0.33571 | 0.0 | 13.69 Comm | 0.060638 | 0.060638 | 0.060638 | 0.0 | 2.47 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.04 Other | | 0.2322 | | | 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: 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 = 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 : 17698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17698 -1593.113 -1593.113 327.95347 3993.7613 -3886.9691 877.06817 -1593.113 0 17700 -1593.1143 -1593.1143 62.027282 206.30589 -37.482846 17.258807 -1593.1143 0 17800 -1593.1147 -1593.1147 9.4569733 58.731157 -30.177783 -0.18245454 -1593.1147 0 17900 -1593.1147 -1593.1147 -1.1715317 -2.0357507 -0.12343824 -1.3554063 -1593.1147 0 18000 -1593.1147 -1593.1147 0.10626435 -0.5307663 0.64842152 0.20113783 -1593.1147 0 18100 -1593.1147 -1593.1147 0.094141767 0.13813012 0.013074257 0.13122093 -1593.1147 0 18200 -1593.1147 -1593.1147 -0.0041893239 -0.010215179 -0.0063276803 0.0039748871 -1593.1147 0 18300 -1593.1147 -1593.1147 -0.00050026186 -0.0015590519 -0.00080407945 0.00086234577 -1593.1147 0 18400 -1593.1147 -1593.1147 2.5839218e-06 1.357353e-05 -4.8805074e-06 -9.4125672e-07 -1593.1147 0 18495 -1593.1147 -1593.1147 1.4816193e-07 1.2556239e-07 2.7414547e-07 4.477792e-08 -1593.1147 0 Loop time of 2.49856 on 1 procs for 797 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 = -1593.11301009 -1593.11474947 -1593.11474947 Force two-norm initial, final = 6.48566 3.60795e-10 Force max component initial, final = 4.58605 3.14899e-10 Final line search alpha, max atom move = 1 3.14899e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0427 | 2.0427 | 2.0427 | 0.0 | 81.75 Neigh | 0.12974 | 0.12974 | 0.12974 | 0.0 | 5.19 Comm | 0.063772 | 0.063772 | 0.063772 | 0.0 | 2.55 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.04 Other | | 0.2613 | | | 10.46 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: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 104 Dangerous builds = 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 : 18495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18495 -1592.5815 -1592.5815 2262.7165 4141.3438 -3460.7316 6107.5372 -1592.5815 0 18500 -1592.5971 -1592.5971 -3219.2042 697.30054 -6243.5472 -4111.3659 -1592.5971 0 18600 -1592.606 -1592.606 -36.779491 -23.388819 5.3934372 -92.343092 -1592.606 0 18700 -1592.6061 -1592.6061 13.070852 -9.0688974 22.312934 25.968518 -1592.6061 0 18800 -1592.6061 -1592.6061 0.70264823 -7.9241909 0.34653604 9.6855996 -1592.6061 0 18900 -1592.6061 -1592.6061 0.23362317 0.3261193 -0.19259855 0.56734878 -1592.6061 0 19000 -1592.6061 -1592.6061 0.079361568 0.008408056 0.15464536 0.075031289 -1592.6061 0 19100 -1592.6061 -1592.6061 -0.17128808 -0.00014404334 -0.24924245 -0.26447776 -1592.6061 0 19200 -1592.6061 -1592.6061 -0.035464081 -0.03168482 -0.040228864 -0.034478559 -1592.6061 0 19300 -1592.6061 -1592.6061 2.6805748e-05 -0.0002539395 -5.2021816e-05 0.00038637856 -1592.6061 0 19400 -1592.6061 -1592.6061 1.3394927e-05 8.8661455e-06 4.7674551e-06 2.655118e-05 -1592.6061 0 19500 -1592.6061 -1592.6061 1.4881827e-07 2.4648505e-07 -2.0328054e-07 4.0325029e-07 -1592.6061 0 19561 -1592.6061 -1592.6061 2.0460933e-08 9.966419e-08 5.2127767e-08 -9.0409159e-08 -1592.6061 0 Loop time of 3.96997 on 1 procs for 1066 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 = -1592.58147858 -1592.60605825 -1592.60605825 Force two-norm initial, final = 9.60306 1.66452e-10 Force max component initial, final = 7.01351 1.14448e-10 Final line search alpha, max atom move = 1 1.14448e-10 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1007 | 3.1007 | 3.1007 | 0.0 | 78.10 Neigh | 0.39289 | 0.39289 | 0.39289 | 0.0 | 9.90 Comm | 0.11377 | 0.11377 | 0.11377 | 0.0 | 2.87 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.01 Modify | 0.0012879 | 0.0012879 | 0.0012879 | 0.0 | 0.03 Other | | 0.3611 | | | 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: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 192 Dangerous builds = 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 : 19561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19561 -1591.6032 -1591.6032 4279.8159 3890.9689 -2735.4278 11683.907 -1591.6032 0 19600 -1591.6794 -1591.6794 -236.06663 13.057276 82.616855 -803.87403 -1591.6794 0 19700 -1591.6847 -1591.6847 -20.5227 -20.365363 -28.215279 -12.987458 -1591.6847 0 19800 -1591.6848 -1591.6848 3.0464387 -0.59331266 6.7939422 2.9386867 -1591.6848 0 19900 -1591.6848 -1591.6848 -3.2386864 -2.0238058 -4.1459014 -3.5463521 -1591.6848 0 20000 -1591.6848 -1591.6848 0.35238758 2.1283328 -1.8445179 0.77334787 -1591.6848 0 20100 -1591.6848 -1591.6848 0.070846887 -0.18139433 0.39920199 -0.0052669925 -1591.6848 0 20133 -1591.6848 -1591.6848 -0.33717793 -0.093117106 -0.73583626 -0.18258042 -1591.6848 0 Loop time of 2.48357 on 1 procs for 572 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 = -1591.6032195 -1591.68477654 -1591.68477654 Force two-norm initial, final = 15.0538 0.00100279 Force max component initial, final = 13.4197 0.000845619 Final line search alpha, max atom move = 1 0.000845619 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6708 | 1.6708 | 1.6708 | 0.0 | 67.27 Neigh | 0.52692 | 0.52692 | 0.52692 | 0.0 | 21.22 Comm | 0.10665 | 0.10665 | 0.10665 | 0.0 | 4.29 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.03 Other | | 0.1783 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 221 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 : 20133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20133 -1590.3243 -1590.3243 5891.432 3160.7586 -1945.8531 16459.391 -1590.3243 0 20200 -1590.4672 -1590.4672 33.35953 459.64622 1596.0761 -1955.6438 -1590.4672 0 20300 -1590.4725 -1590.4725 -27.776906 -14.946533 -55.139586 -13.244599 -1590.4725 0 20400 -1590.4726 -1590.4726 84.922613 169.22138 -5.1929701 90.739427 -1590.4726 0 20500 -1590.4726 -1590.4726 0.28465337 -2.4851253 -1.6771528 5.0162383 -1590.4726 0 20600 -1590.4726 -1590.4726 0.85468592 2.9869525 -1.0774286 0.65453385 -1590.4726 0 20700 -1590.4726 -1590.4726 -0.20913891 -1.2780499 0.46621282 0.1844203 -1590.4726 0 20800 -1590.4726 -1590.4726 -0.10039818 -0.16461312 -0.055685626 -0.0808958 -1590.4726 0 20900 -1590.4726 -1590.4726 -0.006703854 -0.0070928796 -0.0048800169 -0.0081386657 -1590.4726 0 21000 -1590.4726 -1590.4726 -5.0916963e-05 -0.0001435375 -1.3357296e-05 4.1439038e-06 -1590.4726 0 21100 -1590.4726 -1590.4726 -9.7134155e-07 -4.0539758e-06 -4.4469727e-06 5.5869238e-06 -1590.4726 0 21200 -1590.4726 -1590.4726 -5.7692457e-08 3.6719387e-07 -1.5111802e-07 -3.8915322e-07 -1590.4726 0 21244 -1590.4726 -1590.4726 -7.0239755e-07 -3.3419478e-07 -8.4700415e-07 -9.2599371e-07 -1590.4726 0 Loop time of 4.3586 on 1 procs for 1111 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 = -1590.32429485 -1590.47257501 -1590.47257501 Force two-norm initial, final = 20.1835 1.50346e-09 Force max component initial, final = 18.9115 1.06381e-09 Final line search alpha, max atom move = 1 1.06381e-09 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.12 | 3.12 | 3.12 | 0.0 | 71.58 Neigh | 0.62929 | 0.62929 | 0.62929 | 0.0 | 14.44 Comm | 0.13478 | 0.13478 | 0.13478 | 0.0 | 3.09 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.01 Modify | 0.0013368 | 0.0013368 | 0.0013368 | 0.0 | 0.03 Other | | 0.4729 | | | 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 = 271 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 : 21244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21244 -1588.9337 -1588.9337 6619.3004 2185.024 -1272.8863 18945.763 -1588.9337 0 21300 -1589.1177 -1589.1177 61.086493 318.61047 338.43766 -473.78866 -1589.1177 0 21400 -1589.1236 -1589.1236 206.9365 -12.201474 222.03304 410.97793 -1589.1236 0 21500 -1589.1241 -1589.1241 -8.6601074 7.9678112 -21.982507 -11.965627 -1589.1241 0 21600 -1589.1241 -1589.1241 -2.133207 -1.162255 -2.4430716 -2.7942945 -1589.1241 0 21700 -1589.1241 -1589.1241 2.7564372 3.631131 -1.9654902 6.6036709 -1589.1241 0 21800 -1589.1241 -1589.1241 0.13041649 -0.68544864 0.36302051 0.7136776 -1589.1241 0 21900 -1589.1241 -1589.1241 -1.1526689 -0.47366333 -0.61544344 -2.3689 -1589.1241 0 22000 -1589.1241 -1589.1241 -0.15431953 -0.25734077 -0.26367489 0.058057078 -1589.1241 0 22100 -1589.1241 -1589.1241 -0.0093804738 -0.0020084025 -0.0066224664 -0.019510552 -1589.1241 0 22200 -1589.1241 -1589.1241 -0.025421831 -0.063042454 -0.018135494 0.0049124556 -1589.1241 0 22300 -1589.1241 -1589.1241 -0.00091809098 0.014780947 -0.015964713 -0.0015705071 -1589.1241 0 22400 -1589.1241 -1589.1241 -1.0276812e-05 7.1112693e-06 -1.6737908e-05 -2.1203799e-05 -1589.1241 0 22500 -1589.1241 -1589.1241 1.8916688e-07 1.4440387e-06 1.2032063e-06 -2.0797444e-06 -1589.1241 0 22596 -1589.1241 -1589.1241 3.0566817e-07 9.1133332e-09 2.9317707e-07 6.147141e-07 -1589.1241 0 Loop time of 5.02975 on 1 procs for 1352 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 = -1588.93371308 -1589.12411529 -1589.12411529 Force two-norm initial, final = 22.8981 7.857e-10 Force max component initial, final = 21.7795 7.06575e-10 Final line search alpha, max atom move = 1 7.06575e-10 Iterations, force evaluations = 1352 2704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6223 | 3.6223 | 3.6223 | 0.0 | 72.02 Neigh | 0.6638 | 0.6638 | 0.6638 | 0.0 | 13.20 Comm | 0.22899 | 0.22899 | 0.22899 | 0.0 | 4.55 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.01 Modify | 0.0015938 | 0.0015938 | 0.0015938 | 0.0 | 0.03 Other | | 0.5128 | | | 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: 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 = 287 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 : 22596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22596 -1587.5697 -1587.5697 6830.2524 1351.2896 -745.64997 19885.118 -1587.5697 0 22600 -1587.6332 -1587.6332 -15188.734 -24285.932 -25594.963 4314.6926 -1587.6332 0 22700 -1587.7695 -1587.7695 230.38103 122.80905 24.912303 543.42174 -1587.7695 0 22800 -1587.771 -1587.771 3.8715186 13.96569 -0.20930461 -2.1418297 -1587.771 0 22900 -1587.771 -1587.771 -11.906295 -17.47697 4.8283909 -23.070306 -1587.771 0 23000 -1587.771 -1587.771 -3.3666281 0.0048940808 -5.3076333 -4.7971451 -1587.771 0 23100 -1587.771 -1587.771 -0.15093517 -0.56733064 -0.14029058 0.25481571 -1587.771 0 23200 -1587.771 -1587.771 -0.031004467 0.0075288298 -0.083143096 -0.017399136 -1587.771 0 23244 -1587.771 -1587.771 -0.00077672552 -0.0055876621 0.0013892049 0.0018682806 -1587.771 0 Loop time of 1.80849 on 1 procs for 648 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 = -1587.56965151 -1587.77101776 -1587.77101776 Force two-norm initial, final = 23.8777 7.28224e-06 Force max component initial, final = 22.8731 6.43214e-06 Final line search alpha, max atom move = 1 6.43214e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1351 | 1.1351 | 1.1351 | 0.0 | 62.77 Neigh | 0.44701 | 0.44701 | 0.44701 | 0.0 | 24.72 Comm | 0.051072 | 0.051072 | 0.051072 | 0.0 | 2.82 Output | 0.020212 | 0.020212 | 0.020212 | 0.0 | 1.12 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.04 Other | | 0.1544 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 259 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 : 23244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23244 -1586.3094 -1586.3094 6386.8633 390.19797 -419.58138 19189.973 -1586.3094 0 23300 -1586.4892 -1586.4892 238.57233 -358.06802 -14.935577 1088.7206 -1586.4892 0 23400 -1586.495 -1586.495 -113.32343 -213.54165 -10.279133 -116.14949 -1586.495 0 23500 -1586.495 -1586.495 -43.603146 -54.984958 -24.653995 -51.170486 -1586.495 0 23600 -1586.495 -1586.495 -1.3837327 -1.0136313 -4.5104932 1.3729265 -1586.495 0 23700 -1586.495 -1586.495 -1.0107445 -0.92005058 -1.3062937 -0.8058892 -1586.495 0 23800 -1586.495 -1586.495 0.30893929 -0.29032749 0.23701118 0.98013419 -1586.495 0 23900 -1586.495 -1586.495 0.1421703 0.56153977 -0.19511135 0.060082483 -1586.495 0 24000 -1586.495 -1586.495 -0.01613311 -0.014305413 -0.016438751 -0.017655167 -1586.495 0 24040 -1586.495 -1586.495 -0.0031021816 0.01554593 -0.0144167 -0.010435774 -1586.495 0 Loop time of 2.7739 on 1 procs for 796 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 = -1586.30939163 -1586.49502896 -1586.49502896 Force two-norm initial, final = 22.9834 2.89755e-05 Force max component initial, final = 22.0877 1.79068e-05 Final line search alpha, max atom move = 1 1.79068e-05 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9525 | 1.9525 | 1.9525 | 0.0 | 70.39 Neigh | 0.48365 | 0.48365 | 0.48365 | 0.0 | 17.44 Comm | 0.12059 | 0.12059 | 0.12059 | 0.0 | 4.35 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.03 Other | | 0.2161 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 259 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24040 -1585.1826 -1585.1826 5853.8684 -70.882393 -208.061 17840.549 -1585.1826 0 24100 -1585.3379 -1585.3379 -970.03559 -1373.8757 -725.5566 -810.67449 -1585.3379 0 24200 -1585.3412 -1585.3412 -8.5989056 -35.691899 -0.8571545 10.752337 -1585.3412 0 24300 -1585.3413 -1585.3413 18.107 -31.485041 35.688336 50.117706 -1585.3413 0 24400 -1585.3413 -1585.3413 -3.7896934 -0.61223634 -10.396122 -0.36072144 -1585.3413 0 24500 -1585.3413 -1585.3413 0.090160707 -3.5123542 6.8393994 -3.0565631 -1585.3413 0 24600 -1585.3413 -1585.3413 3.3972785 -0.66939327 9.5125431 1.3486856 -1585.3413 0 24700 -1585.3413 -1585.3413 -0.022595804 0.011251312 -0.022621417 -0.056417306 -1585.3413 0 24721 -1585.3413 -1585.3413 0.021228425 -0.017284319 0.049276095 0.031693498 -1585.3413 0 Loop time of 2.19289 on 1 procs for 681 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 = -1585.18259686 -1585.34130402 -1585.34130402 Force two-norm initial, final = 21.3428 7.58536e-05 Force max component initial, final = 20.5474 5.67834e-05 Final line search alpha, max atom move = 1 5.67834e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5457 | 1.5457 | 1.5457 | 0.0 | 70.49 Neigh | 0.33994 | 0.33994 | 0.33994 | 0.0 | 15.50 Comm | 0.10083 | 0.10083 | 0.10083 | 0.0 | 4.60 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.03 Other | | 0.2055 | | | 9.37 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: 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 = 270 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24721 -1584.2019 -1584.2019 5209.4306 -385.93341 -84.752154 16098.977 -1584.2019 0 24800 -1584.3268 -1584.3268 78.862868 411.23598 -528.35011 353.70274 -1584.3268 0 24900 -1584.3294 -1584.3294 -68.943978 -159.8361 -62.299611 15.303781 -1584.3294 0 25000 -1584.3294 -1584.3294 -0.51749302 0.72260714 3.2616787 -5.5367649 -1584.3294 0 25100 -1584.3294 -1584.3294 -8.3214397 -28.106303 26.623415 -23.481431 -1584.3294 0 25200 -1584.3294 -1584.3294 -3.9112328 -2.3265406 1.5186173 -10.925775 -1584.3294 0 25300 -1584.3294 -1584.3294 -0.18908272 -0.27928412 -0.24407742 -0.043886615 -1584.3294 0 25352 -1584.3294 -1584.3294 -0.023771396 -0.37616341 0.25799253 0.04685669 -1584.3294 0 Loop time of 1.38733 on 1 procs for 631 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 = -1584.20186742 -1584.32943965 -1584.32943965 Force two-norm initial, final = 19.2428 0.000586769 Force max component initial, final = 18.5529 0.000433779 Final line search alpha, max atom move = 1 0.000433779 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94644 | 0.94644 | 0.94644 | 0.0 | 68.22 Neigh | 0.25246 | 0.25246 | 0.25246 | 0.0 | 18.20 Comm | 0.079211 | 0.079211 | 0.079211 | 0.0 | 5.71 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.04 Other | | 0.1085 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59572 ave 59572 max 59572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59572 Ave neighs/atom = 513.552 Neighbor list builds = 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 : 25352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25352 -1583.3659 -1583.3659 4462.5314 -547.33774 -15.886051 13950.818 -1583.3659 0 25400 -1583.4586 -1583.4586 -50.899755 -378.84748 115.82627 110.32194 -1583.4586 0 25500 -1583.4626 -1583.4626 -68.535842 -485.99667 222.17963 58.209511 -1583.4626 0 25600 -1583.4627 -1583.4627 -11.233524 1.3337252 -23.341898 -11.692398 -1583.4627 0 25700 -1583.4627 -1583.4627 3.771873 6.9602601 9.717745 -5.3623861 -1583.4627 0 25800 -1583.4627 -1583.4627 -0.067140907 -0.15112544 0.040453004 -0.090750285 -1583.4627 0 25900 -1583.4627 -1583.4627 0.023167947 -0.085292844 0.11602477 0.038771911 -1583.4627 0 25907 -1583.4627 -1583.4627 0.0067717874 0.10181333 0.014262192 -0.095760164 -1583.4627 0 Loop time of 2.1635 on 1 procs for 555 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 = -1583.36588349 -1583.46274903 -1583.46274903 Force two-norm initial, final = 16.6796 0.000183321 Force max component initial, final = 16.0863 0.000117464 Final line search alpha, max atom move = 1 0.000117464 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.444 | 1.444 | 1.444 | 0.0 | 66.74 Neigh | 0.50835 | 0.50835 | 0.50835 | 0.0 | 23.50 Comm | 0.08329 | 0.08329 | 0.08329 | 0.0 | 3.85 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.03 Other | | 0.1271 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 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 : 25907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25907 -1582.666 -1582.666 3708.1177 -669.12323 19.467599 11774.009 -1582.666 0 26000 -1582.7355 -1582.7355 -39.069153 -135.3395 -63.413252 81.545289 -1582.7355 0 26100 -1582.7359 -1582.7359 -7.3393139 -1.3320545 -15.046416 -5.6394707 -1582.7359 0 26200 -1582.7359 -1582.7359 -0.45114012 7.5709031 -13.504082 4.5797588 -1582.7359 0 26300 -1582.7359 -1582.7359 0.76601145 1.1233935 -1.2209704 2.3956112 -1582.7359 0 26400 -1582.7359 -1582.7359 -0.17928101 -0.23568324 -0.54568821 0.24352842 -1582.7359 0 26500 -1582.7359 -1582.7359 1.2029834 2.0542495 -0.049023508 1.6037243 -1582.7359 0 26600 -1582.7359 -1582.7359 -0.074174139 0.40686623 -0.43022489 -0.19916376 -1582.7359 0 26700 -1582.7359 -1582.7359 -0.13375879 -0.46003097 -0.051357777 0.11011239 -1582.7359 0 26800 -1582.7359 -1582.7359 -0.046318516 -0.041040999 -0.052305966 -0.045608583 -1582.7359 0 26900 -1582.7359 -1582.7359 -0.022203497 0.046797348 -0.039725819 -0.07368202 -1582.7359 0 27000 -1582.7359 -1582.7359 -0.0022585938 -0.002375304 -0.0023918386 -0.0020086389 -1582.7359 0 27100 -1582.7359 -1582.7359 2.4598291e-05 0.00013867203 -4.802405e-05 -1.6853109e-05 -1582.7359 0 27200 -1582.7359 -1582.7359 1.7715988e-06 1.3180928e-06 2.4587902e-06 1.5379135e-06 -1582.7359 0 27236 -1582.7359 -1582.7359 -8.9720281e-08 -9.6642689e-08 -6.0105586e-08 -1.1241257e-07 -1582.7359 0 Loop time of 4.39293 on 1 procs for 1329 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 = -1582.66602288 -1582.73594289 -1582.73594289 Force two-norm initial, final = 14.0862 2.17731e-10 Force max component initial, final = 13.5831 1.29685e-10 Final line search alpha, max atom move = 1 1.29685e-10 Iterations, force evaluations = 1329 2658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3671 | 3.3671 | 3.3671 | 0.0 | 76.65 Neigh | 0.47938 | 0.47938 | 0.47938 | 0.0 | 10.91 Comm | 0.22196 | 0.22196 | 0.22196 | 0.0 | 5.05 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.01 Modify | 0.0014277 | 0.0014277 | 0.0014277 | 0.0 | 0.03 Other | | 0.3228 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59444 ave 59444 max 59444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59444 Ave neighs/atom = 512.448 Neighbor list builds = 202 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27236 -1582.0942 -1582.0942 2975.1301 -746.52876 24.891864 9647.0272 -1582.0942 0 27300 -1582.1402 -1582.1402 90.719322 591.17364 215.77403 -534.7897 -1582.1402 0 27400 -1582.1419 -1582.1419 -6.4004134 -4.5474171 -14.004389 -0.64943382 -1582.1419 0 27500 -1582.1419 -1582.1419 4.0356845 5.0609439 3.1334469 3.9126625 -1582.1419 0 27600 -1582.1419 -1582.1419 -1.5440675 -2.7118233 -2.3209968 0.40061762 -1582.1419 0 27700 -1582.1419 -1582.1419 0.31277271 0.041713105 -0.92344753 1.8200525 -1582.1419 0 27800 -1582.1419 -1582.1419 -0.03124841 -0.07728844 0.050904124 -0.067360913 -1582.1419 0 27900 -1582.1419 -1582.1419 -0.0045486431 -0.0033377674 -0.0077122153 -0.0025959466 -1582.1419 0 28000 -1582.1419 -1582.1419 -0.00011121465 0.0060236028 -0.003269796 -0.0030874507 -1582.1419 0 28100 -1582.1419 -1582.1419 -3.0495318e-05 -6.3742832e-06 -3.4975987e-05 -5.0135683e-05 -1582.1419 0 28137 -1582.1419 -1582.1419 2.3277836e-05 3.312984e-05 3.8516614e-05 -1.8129457e-06 -1582.1419 0 Loop time of 3.2028 on 1 procs for 901 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 = -1582.09421426 -1582.1418954 -1582.1418954 Force two-norm initial, final = 11.5549 6.04676e-08 Force max component initial, final = 11.1341 4.44684e-08 Final line search alpha, max atom move = 1 4.44684e-08 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3015 | 2.3015 | 2.3015 | 0.0 | 71.86 Neigh | 0.47193 | 0.47193 | 0.47193 | 0.0 | 14.74 Comm | 0.10058 | 0.10058 | 0.10058 | 0.0 | 3.14 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.03 Other | | 0.3275 | | | 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: 59412 ave 59412 max 59412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59412 Ave neighs/atom = 512.172 Neighbor list builds = 216 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28137 -1581.6442 -1581.6442 2300.2255 -691.18216 -17.718551 7609.5771 -1581.6442 0 28200 -1581.6731 -1581.6731 -23.309765 -386.08068 -15.458767 331.61016 -1581.6731 0 28300 -1581.6741 -1581.6741 -406.93767 -544.71666 -279.57812 -396.51822 -1581.6741 0 28400 -1581.6742 -1581.6742 -1.583769 0.63179981 -1.0376313 -4.3454756 -1581.6742 0 28500 -1581.6742 -1581.6742 0.14497995 -0.075646223 0.41296527 0.09762079 -1581.6742 0 28600 -1581.6742 -1581.6742 -0.0025623887 -0.038762998 -0.014469506 0.045545338 -1581.6742 0 28700 -1581.6742 -1581.6742 -0.0053125953 -0.0056250105 -0.011074005 0.00076122918 -1581.6742 0 28800 -1581.6742 -1581.6742 4.3400513e-05 0.00030685353 -0.00010641955 -7.0232441e-05 -1581.6742 0 28900 -1581.6742 -1581.6742 -5.6839238e-05 -5.8390913e-05 -5.4537846e-05 -5.7588956e-05 -1581.6742 0 28944 -1581.6742 -1581.6742 -1.4130221e-07 -3.0538445e-07 2.5908347e-08 -1.4443052e-07 -1581.6742 0 Loop time of 2.71397 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 = -1581.64419133 -1581.67423934 -1581.67423934 Force two-norm initial, final = 9.12254 4.00397e-10 Force max component initial, final = 8.7858 3.527e-10 Final line search alpha, max atom move = 1 3.527e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0358 | 2.0358 | 2.0358 | 0.0 | 75.01 Neigh | 0.29908 | 0.29908 | 0.29908 | 0.0 | 11.02 Comm | 0.089962 | 0.089962 | 0.089962 | 0.0 | 3.31 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.03 Other | | 0.288 | | | 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: 59460 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59460 Ave neighs/atom = 512.586 Neighbor list builds = 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 : 28944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28944 -1581.3082 -1581.3082 1776.3577 -434.54805 64.219574 5699.4016 -1581.3082 0 29000 -1581.3245 -1581.3245 190.22158 409.04791 191.065 -29.448177 -1581.3245 0 29100 -1581.3252 -1581.3252 3.6090246 10.515938 -13.792949 14.104085 -1581.3252 0 29200 -1581.3252 -1581.3252 -3.8376968 -7.5076978 2.4870268 -6.4924194 -1581.3252 0 29300 -1581.3252 -1581.3252 0.077197971 0.87123081 0.78813837 -1.4277753 -1581.3252 0 29400 -1581.3252 -1581.3252 -0.0059300078 0.094073855 -0.12744667 0.015582789 -1581.3252 0 29500 -1581.3252 -1581.3252 -0.00010355071 -7.4274182e-05 -0.00010908315 -0.00012729481 -1581.3252 0 29600 -1581.3252 -1581.3252 -6.4449814e-06 1.51076e-05 4.7958239e-06 -3.9238368e-05 -1581.3252 0 29700 -1581.3252 -1581.3252 -4.9356114e-08 -1.2540596e-07 -3.5825579e-08 1.3163199e-08 -1581.3252 0 29800 -1581.3252 -1581.3252 6.766327e-09 -3.4466154e-10 3.2021354e-08 -1.1377712e-08 -1581.3252 0 29805 -1581.3252 -1581.3252 1.5707064e-07 1.7276474e-08 1.7325002e-07 2.8068543e-07 -1581.3252 0 Loop time of 2.94024 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 = -1581.30819384 -1581.32522897 -1581.32522897 Force two-norm initial, final = 6.82272 3.9403e-10 Force max component initial, final = 6.58226 3.24167e-10 Final line search alpha, max atom move = 1 3.24167e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1822 | 2.1822 | 2.1822 | 0.0 | 74.22 Neigh | 0.37266 | 0.37266 | 0.37266 | 0.0 | 12.67 Comm | 0.1 | 0.1 | 0.1 | 0.0 | 3.40 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.03 Other | | 0.2843 | | | 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: 59381 ave 59381 max 59381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59381 Ave neighs/atom = 511.905 Neighbor list builds = 184 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29805 -1581.0827 -1581.0827 1115.2478 -387.39782 14.383952 3718.7573 -1581.0827 0 29900 -1581.0902 -1581.0902 55.233401 77.12509 48.468148 40.106966 -1581.0902 0 30000 -1581.0903 -1581.0903 -1.400006 -1.117576 -7.9048883 4.8224465 -1581.0903 0 30100 -1581.0903 -1581.0903 -2.012676 0.14874145 -6.6670824 0.48031288 -1581.0903 0 30200 -1581.0903 -1581.0903 -4.8016338 -9.0290706 -1.4167094 -3.9591214 -1581.0903 0 30300 -1581.0903 -1581.0903 -0.45920914 -0.44495515 -0.67466182 -0.25801046 -1581.0903 0 30400 -1581.0903 -1581.0903 -0.44881801 -0.5329939 -0.53185085 -0.28160929 -1581.0903 0 30500 -1581.0903 -1581.0903 0.072007124 -0.15644844 0.10797844 0.26449138 -1581.0903 0 30600 -1581.0903 -1581.0903 -0.084370433 -0.067010731 -0.10826036 -0.077840207 -1581.0903 0 30700 -1581.0903 -1581.0903 0.0024331127 -0.00098991806 0.0043784249 0.0039108314 -1581.0903 0 30800 -1581.0903 -1581.0903 4.0264521e-05 0.00026081778 -1.1441192e-05 -0.00012858302 -1581.0903 0 30854 -1581.0903 -1581.0903 4.6508835e-07 3.6993517e-07 -6.1196987e-07 1.6372998e-06 -1581.0903 0 Loop time of 3.33727 on 1 procs for 1049 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 = -1581.08266738 -1581.09028784 -1581.09028784 Force two-norm initial, final = 4.46816 6.34563e-09 Force max component initial, final = 4.29577 1.89135e-09 Final line search alpha, max atom move = 1 1.89135e-09 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.621 | 2.621 | 2.621 | 0.0 | 78.54 Neigh | 0.28441 | 0.28441 | 0.28441 | 0.0 | 8.52 Comm | 0.10815 | 0.10815 | 0.10815 | 0.0 | 3.24 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.03 Other | | 0.3223 | | | 9.66 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: 59397 ave 59397 max 59397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59397 Ave neighs/atom = 512.043 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 : 30854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30854 -1580.9636 -1580.9636 615.56695 -180.0573 15.078812 2011.6793 -1580.9636 0 30900 -1580.9657 -1580.9657 -19.955976 -14.200368 -44.158777 -1.5087836 -1580.9657 0 31000 -1580.9658 -1580.9658 -1.9703884 1.5026795 -8.9317466 1.5179018 -1580.9658 0 31100 -1580.9658 -1580.9658 3.5827969 2.30005 4.4066267 4.041714 -1580.9658 0 31200 -1580.9658 -1580.9658 0.52353285 0.76263379 2.3694431 -1.5614783 -1580.9658 0 31300 -1580.9658 -1580.9658 0.46273494 -0.30697894 0.92346592 0.77171784 -1580.9658 0 31400 -1580.9658 -1580.9658 0.13720411 0.68381609 -0.11965264 -0.15255112 -1580.9658 0 31500 -1580.9658 -1580.9658 -1.0954324 -1.5379714 -0.029439482 -1.7188864 -1580.9658 0 31600 -1580.9658 -1580.9658 -0.083674667 -0.15664952 -0.053294949 -0.041079527 -1580.9658 0 31700 -1580.9658 -1580.9658 -0.0014907627 -0.008390881 0.0024317424 0.0014868505 -1580.9658 0 31800 -1580.9658 -1580.9658 0.00036032082 0.00044974466 0.0011457143 -0.00051449654 -1580.9658 0 31900 -1580.9658 -1580.9658 -8.7408333e-06 -8.1815857e-06 -9.3109488e-07 -1.7109819e-05 -1580.9658 0 32000 -1580.9658 -1580.9658 -5.3311561e-08 -2.9973571e-07 -1.8012426e-08 1.5781345e-07 -1580.9658 0 32007 -1580.9658 -1580.9658 3.9272646e-07 4.4353647e-07 2.3326083e-07 5.0138209e-07 -1580.9658 0 Loop time of 3.75092 on 1 procs for 1153 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 = -1580.9635992 -1580.96579247 -1580.96579247 Force two-norm initial, final = 2.41016 8.20646e-10 Force max component initial, final = 2.32416 5.79265e-10 Final line search alpha, max atom move = 1 5.79265e-10 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0073 | 3.0073 | 3.0073 | 0.0 | 80.18 Neigh | 0.29654 | 0.29654 | 0.29654 | 0.0 | 7.91 Comm | 0.099613 | 0.099613 | 0.099613 | 0.0 | 2.66 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 0.03 Other | | 0.3459 | | | 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: 59381 ave 59381 max 59381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59381 Ave neighs/atom = 511.905 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 : 32007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32007 -1580.949 -1580.949 126.09972 72.418494 8.0443195 297.83636 -1580.949 0 32100 -1580.949 -1580.949 0.49334965 0.7307646 0.51102928 0.23825507 -1580.949 0 32200 -1580.949 -1580.949 0.0060570524 -0.022146618 0.39468627 -0.35436849 -1580.949 0 32300 -1580.949 -1580.949 -0.29720494 0.036209722 -0.47744093 -0.45038361 -1580.949 0 32400 -1580.949 -1580.949 0.029391127 0.03215244 0.015479733 0.040541209 -1580.949 0 32500 -1580.949 -1580.949 0.0001203222 -0.00037102545 -0.0003081106 0.0010401027 -1580.949 0 32600 -1580.949 -1580.949 -3.914971e-06 1.4528038e-05 -3.6489712e-05 1.0216761e-05 -1580.949 0 32700 -1580.949 -1580.949 -5.6987913e-08 -9.9090224e-08 5.0883133e-08 -1.2275665e-07 -1580.949 0 32708 -1580.949 -1580.949 -1.9475637e-07 -1.731378e-07 -5.5779443e-07 1.4666311e-07 -1580.949 0 Loop time of 2.20866 on 1 procs for 701 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 = -1580.94899604 -1580.94904061 -1580.94904061 Force two-norm initial, final = 0.36368 7.11899e-10 Force max component initial, final = 0.344128 6.44501e-10 Final line search alpha, max atom move = 1 6.44501e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8025 | 1.8025 | 1.8025 | 0.0 | 81.61 Neigh | 0.13123 | 0.13123 | 0.13123 | 0.0 | 5.94 Comm | 0.092151 | 0.092151 | 0.092151 | 0.0 | 4.17 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.04 Other | | 0.1818 | | | 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: 59365 ave 59365 max 59365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59365 Ave neighs/atom = 511.767 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32708 -1581.0384 -1581.0384 -526.6986 71.804172 -157.8977 -1494.0023 -1581.0384 0 32800 -1581.0396 -1581.0396 8.4144598 36.673717 -20.519941 9.0896043 -1581.0396 0 32900 -1581.0396 -1581.0396 0.53318793 0.67178087 1.3428953 -0.41511241 -1581.0396 0 33000 -1581.0396 -1581.0396 0.30071469 0.15753037 0.16414221 0.58047147 -1581.0396 0 33100 -1581.0396 -1581.0396 0.42359727 -0.16983638 0.63052297 0.81010523 -1581.0396 0 33200 -1581.0396 -1581.0396 -0.0015189782 0.019036405 0.014915285 -0.038508624 -1581.0396 0 33300 -1581.0396 -1581.0396 -2.3162261e-05 0.00022702603 -0.00057509611 0.0002785833 -1581.0396 0 33400 -1581.0396 -1581.0396 -8.3462927e-06 4.8343973e-05 -5.1811808e-05 -2.1571043e-05 -1581.0396 0 33473 -1581.0396 -1581.0396 -1.5554433e-07 -1.4347491e-07 -1.7608587e-07 -1.4707221e-07 -1581.0396 0 Loop time of 2.479 on 1 procs for 765 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 = -1581.03843591 -1581.03964445 -1581.03964445 Force two-norm initial, final = 1.79101 3.72629e-10 Force max component initial, final = 1.72624 2.03446e-10 Final line search alpha, max atom move = 1 2.03446e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9352 | 1.9352 | 1.9352 | 0.0 | 78.06 Neigh | 0.26661 | 0.26661 | 0.26661 | 0.0 | 10.75 Comm | 0.10261 | 0.10261 | 0.10261 | 0.0 | 4.14 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.03 Other | | 0.1736 | | | 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: 59333 ave 59333 max 59333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59333 Ave neighs/atom = 511.491 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 : 33473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33473 -1581.234 -1581.234 -892.97191 302.87311 10.626963 -2992.4158 -1581.234 0 33500 -1581.2388 -1581.2388 -163.85769 -225.17304 22.550844 -288.95086 -1581.2388 0 33600 -1581.2393 -1581.2393 -7.7186912 48.659393 -63.738916 -8.076551 -1581.2393 0 33700 -1581.2393 -1581.2393 1.1943635 11.15212 -11.25331 3.6842797 -1581.2393 0 33800 -1581.2393 -1581.2393 3.6258424 1.585631 3.7451077 5.5467885 -1581.2393 0 33900 -1581.2393 -1581.2393 0.40144801 0.39311781 0.15579554 0.65543067 -1581.2393 0 34000 -1581.2393 -1581.2393 -0.015070729 -0.019919817 -0.043987058 0.018694688 -1581.2393 0 34100 -1581.2393 -1581.2393 -0.0081757279 0.02758657 -0.0040350294 -0.048078724 -1581.2393 0 34200 -1581.2393 -1581.2393 -0.008082847 0.0041183101 -0.021597775 -0.0067690757 -1581.2393 0 34300 -1581.2393 -1581.2393 5.6544031e-08 -5.7931282e-07 8.0511332e-07 -5.6168402e-08 -1581.2393 0 34335 -1581.2393 -1581.2393 -4.2431847e-07 -1.9319068e-06 1.3854844e-06 -7.2653307e-07 -1581.2393 0 Loop time of 2.7929 on 1 procs for 862 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 = -1581.23398074 -1581.23932752 -1581.23932752 Force two-norm initial, final = 3.59553 2.91723e-09 Force max component initial, final = 3.45733 2.23176e-09 Final line search alpha, max atom move = 1 2.23176e-09 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1486 | 2.1486 | 2.1486 | 0.0 | 76.93 Neigh | 0.26645 | 0.26645 | 0.26645 | 0.0 | 9.54 Comm | 0.10809 | 0.10809 | 0.10809 | 0.0 | 3.87 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.03 Other | | 0.2686 | | | 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: 59366 ave 59366 max 59366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59366 Ave neighs/atom = 511.776 Neighbor list builds = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34335 -1581.5394 -1581.5394 -1479.4772 349.25712 -59.177738 -4728.5109 -1581.5394 0 34400 -1581.5521 -1581.5521 -21.03207 7.8467505 -14.817907 -56.125052 -1581.5521 0 34500 -1581.5525 -1581.5525 -6.4629096 -17.619542 0.22631459 -1.9955013 -1581.5525 0 34600 -1581.5525 -1581.5525 1.4363045 0.82440059 2.0852279 1.3992851 -1581.5525 0 34700 -1581.5525 -1581.5525 1.3784954 1.6670865 1.2315827 1.236817 -1581.5525 0 34800 -1581.5525 -1581.5525 -0.070179695 -0.029463342 -0.053680015 -0.12739573 -1581.5525 0 34900 -1581.5525 -1581.5525 0.0054848737 -0.020219235 0.017380163 0.019293693 -1581.5525 0 35000 -1581.5525 -1581.5525 0.0013570531 -0.00050843844 0.0021659351 0.0024136626 -1581.5525 0 35100 -1581.5525 -1581.5525 -7.7395725e-06 -6.3095336e-05 6.196829e-05 -2.2091671e-05 -1581.5525 0 35136 -1581.5525 -1581.5525 -5.7578975e-07 -7.7402916e-07 -3.9199935e-07 -5.6134073e-07 -1581.5525 0 Loop time of 2.76341 on 1 procs for 801 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 = -1581.53941096 -1581.55246687 -1581.55246687 Force two-norm initial, final = 5.65887 1.40805e-09 Force max component initial, final = 5.46248 8.93982e-10 Final line search alpha, max atom move = 1 8.93982e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1238 | 2.1238 | 2.1238 | 0.0 | 76.86 Neigh | 0.33576 | 0.33576 | 0.33576 | 0.0 | 12.15 Comm | 0.096389 | 0.096389 | 0.096389 | 0.0 | 3.49 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.03 Other | | 0.2063 | | | 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: 59382 ave 59382 max 59382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59382 Ave neighs/atom = 511.914 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 : 35136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35136 -1581.9584 -1581.9584 -1942.2705 492.59856 10.583488 -6329.9934 -1581.9584 0 35200 -1581.9817 -1581.9817 514.44872 190.17717 646.95328 706.21571 -1581.9817 0 35300 -1581.9823 -1581.9823 10.987185 17.978547 -20.898408 35.881416 -1581.9823 0 35400 -1581.9823 -1581.9823 7.9241279 -30.540854 31.800888 22.51235 -1581.9823 0 35500 -1581.9823 -1581.9823 0.65195719 0.022521507 1.3138939 0.61945616 -1581.9823 0 35600 -1581.9823 -1581.9823 0.030136624 0.10331374 -0.016827424 0.0039235517 -1581.9823 0 35700 -1581.9823 -1581.9823 0.022659465 0.083457529 -0.083183145 0.067704011 -1581.9823 0 35703 -1581.9823 -1581.9823 -0.076750846 -0.24878324 -0.082530562 0.10106126 -1581.9823 0 Loop time of 2.07699 on 1 procs for 567 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 = -1581.95842348 -1581.98231356 -1581.98231356 Force two-norm initial, final = 7.57791 0.000332369 Force max component initial, final = 7.31106 0.000287258 Final line search alpha, max atom move = 1 0.000287258 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4268 | 1.4268 | 1.4268 | 0.0 | 68.70 Neigh | 0.36758 | 0.36758 | 0.36758 | 0.0 | 17.70 Comm | 0.093066 | 0.093066 | 0.093066 | 0.0 | 4.48 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.03 Other | | 0.1887 | | | 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: 59334 ave 59334 max 59334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59334 Ave neighs/atom = 511.5 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 : 35703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35703 -1582.4971 -1582.4971 -2476.3249 533.84526 -35.918359 -7926.9017 -1582.4971 0 35800 -1582.5352 -1582.5352 15.133236 9.3811432 3.2513107 32.767254 -1582.5352 0 35900 -1582.5354 -1582.5354 -5.0379726 14.75019 -24.333445 -5.5306632 -1582.5354 0 36000 -1582.5354 -1582.5354 10.535521 9.9507066 -6.9473004 28.603157 -1582.5354 0 36100 -1582.5354 -1582.5354 10.821846 12.885149 23.211488 -3.6310987 -1582.5354 0 36200 -1582.5354 -1582.5354 0.27572067 0.54344295 0.0028772779 0.28084178 -1582.5354 0 36300 -1582.5354 -1582.5354 -9.7706434e-05 0.0017673674 0.0020548525 -0.0041153392 -1582.5354 0 36400 -1582.5354 -1582.5354 1.1204331e-05 9.1686161e-05 7.7187762e-05 -0.00013526093 -1582.5354 0 36500 -1582.5354 -1582.5354 6.0295336e-07 2.2591557e-08 9.3468464e-07 8.5158387e-07 -1582.5354 0 36600 -1582.5354 -1582.5354 3.8781049e-09 1.315083e-08 3.0284875e-08 -3.180139e-08 -1582.5354 0 36639 -1582.5354 -1582.5354 2.9667852e-08 5.1119892e-08 -1.0874487e-08 4.8758151e-08 -1582.5354 0 Loop time of 3.2263 on 1 procs for 936 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 = -1582.49709054 -1582.53537613 -1582.53537613 Force two-norm initial, final = 9.48448 9.96108e-11 Force max component initial, final = 9.153 5.90049e-11 Final line search alpha, max atom move = 1 5.90049e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3515 | 2.3515 | 2.3515 | 0.0 | 72.88 Neigh | 0.44591 | 0.44591 | 0.44591 | 0.0 | 13.82 Comm | 0.092418 | 0.092418 | 0.092418 | 0.0 | 2.86 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.03 Other | | 0.3353 | | | 10.39 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: 59334 ave 59334 max 59334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59334 Ave neighs/atom = 511.5 Neighbor list builds = 210 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36639 -1583.1632 -1583.1632 -2949.6426 608.0252 10.441849 -9467.3948 -1583.1632 0 36700 -1583.2174 -1583.2174 25.47826 73.101278 -73.030954 76.364455 -1583.2174 0 36800 -1583.2192 -1583.2192 -6.0078563 -4.3518035 -13.790206 0.11844053 -1583.2192 0 36900 -1583.2192 -1583.2192 -3.7724553 30.501902 -38.373184 -3.4460833 -1583.2192 0 37000 -1583.2192 -1583.2192 -3.6755067 -0.33544305 -4.204907 -6.48617 -1583.2192 0 37100 -1583.2192 -1583.2192 0.73071696 -0.069678073 0.49802125 1.7638077 -1583.2192 0 37200 -1583.2192 -1583.2192 -0.31432022 0.332326 -0.63079096 -0.64449571 -1583.2192 0 37300 -1583.2192 -1583.2192 0.1047857 -0.022324458 0.18594978 0.15073179 -1583.2192 0 37400 -1583.2192 -1583.2192 0.011195179 -0.0056688346 0.0057049232 0.03354945 -1583.2192 0 37500 -1583.2192 -1583.2192 6.4706061e-05 0.00023254701 -0.00058078133 0.0005423525 -1583.2192 0 37600 -1583.2192 -1583.2192 8.6718388e-06 1.5115203e-05 1.7516741e-05 -6.6164271e-06 -1583.2192 0 37689 -1583.2192 -1583.2192 -8.4447876e-08 3.252756e-10 -3.7202623e-07 1.1835733e-07 -1583.2192 0 Loop time of 3.61685 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 = -1583.16320911 -1583.21922276 -1583.21922276 Force two-norm initial, final = 11.3294 4.76237e-10 Force max component initial, final = 10.928 4.29267e-10 Final line search alpha, max atom move = 1 4.29267e-10 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7044 | 2.7044 | 2.7044 | 0.0 | 74.77 Neigh | 0.38467 | 0.38467 | 0.38467 | 0.0 | 10.64 Comm | 0.15562 | 0.15562 | 0.15562 | 0.0 | 4.30 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.0011494 | 0.0011494 | 0.0011494 | 0.0 | 0.03 Other | | 0.3707 | | | 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: 59366 ave 59366 max 59366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59366 Ave neighs/atom = 511.776 Neighbor list builds = 224 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 : 37689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37689 -1583.9636 -1583.9636 -3514.088 494.18629 -9.3658422 -11027.084 -1583.9636 0 37700 -1584.0245 -1584.0245 -905.93079 -3534.0053 -1095.8295 1912.0424 -1584.0245 0 37800 -1584.0409 -1584.0409 6.7322892 -103.15416 68.548662 54.802369 -1584.0409 0 37900 -1584.0412 -1584.0412 -6.4214766 3.4882132 -0.11777988 -22.634863 -1584.0412 0 38000 -1584.0412 -1584.0412 0.8714179 1.3114317 1.0926167 0.21020526 -1584.0412 0 38100 -1584.0412 -1584.0412 -0.7233074 -0.6435203 -0.8659046 -0.66049731 -1584.0412 0 38200 -1584.0412 -1584.0412 -0.49438606 -0.40018435 -0.56821249 -0.51476133 -1584.0412 0 38261 -1584.0412 -1584.0412 -0.0090915732 -0.025842481 -0.023278025 0.021845787 -1584.0412 0 Loop time of 2.20878 on 1 procs for 572 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 = -1583.96362702 -1584.04117934 -1584.04117934 Force two-norm initial, final = 13.1842 9.39673e-05 Force max component initial, final = 12.7232 2.98014e-05 Final line search alpha, max atom move = 1 2.98014e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4577 | 1.4577 | 1.4577 | 0.0 | 65.99 Neigh | 0.50122 | 0.50122 | 0.50122 | 0.0 | 22.69 Comm | 0.10554 | 0.10554 | 0.10554 | 0.0 | 4.78 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.03 Other | | 0.1436 | | | 6.50 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: 59462 ave 59462 max 59462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59462 Ave neighs/atom = 512.603 Neighbor list builds = 248 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 : 38261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38261 -1584.9042 -1584.9042 -4049.6308 362.49995 -27.536682 -12483.856 -1584.9042 0 38300 -1584.9996 -1584.9996 786.44903 2751.8593 -578.07006 185.55788 -1584.9996 0 38400 -1585.006 -1585.006 -155.56489 -181.72853 -229.12049 -55.845648 -1585.006 0 38500 -1585.0062 -1585.0062 0.72686748 2.162475 -0.87747462 0.89560204 -1585.0062 0 38600 -1585.0062 -1585.0062 0.81517612 -1.4317411 0.69749813 3.1797714 -1585.0062 0 38700 -1585.0062 -1585.0062 -0.1481969 -1.5119517 -1.5310415 2.5984025 -1585.0062 0 38800 -1585.0062 -1585.0062 0.19363738 -1.5455274 -1.3041036 3.4305431 -1585.0062 0 38871 -1585.0062 -1585.0062 0.35329003 0.27801545 0.12862192 0.65323272 -1585.0062 0 Loop time of 2.36797 on 1 procs for 610 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 = -1584.90418308 -1585.00621145 -1585.00621145 Force two-norm initial, final = 14.9228 0.000833699 Force max component initial, final = 14.3971 0.000753355 Final line search alpha, max atom move = 1 0.000753355 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6282 | 1.6282 | 1.6282 | 0.0 | 68.76 Neigh | 0.5028 | 0.5028 | 0.5028 | 0.0 | 21.23 Comm | 0.059603 | 0.059603 | 0.059603 | 0.0 | 2.52 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.03 Other | | 0.1765 | | | 7.45 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: 59491 ave 59491 max 59491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59491 Ave neighs/atom = 512.853 Neighbor list builds = 229 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38871 -1585.987 -1585.987 -4515.9288 132.61959 112.38638 -13792.792 -1585.987 0 38900 -1586.104 -1586.104 181.94693 60.867738 190.9988 293.97425 -1586.104 0 39000 -1586.1141 -1586.1141 52.457207 221.88015 -50.063612 -14.444915 -1586.1141 0 39100 -1586.1143 -1586.1143 -6.8139957 5.8872002 -17.609301 -8.7198859 -1586.1143 0 39200 -1586.1143 -1586.1143 -1.030599 -1.715764 0.76437551 -2.1404084 -1586.1143 0 39300 -1586.1143 -1586.1143 -1.8666538 -1.0763861 -1.6554821 -2.8680932 -1586.1143 0 39400 -1586.1143 -1586.1143 -2.0971049 -2.2661052 -2.1308969 -1.8943125 -1586.1143 0 39429 -1586.1143 -1586.1143 -0.17144625 -0.16756369 -0.17273868 -0.17403638 -1586.1143 0 Loop time of 2.13444 on 1 procs for 558 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 = -1585.98695019 -1586.11429714 -1586.11429714 Force two-norm initial, final = 16.4888 0.000455823 Force max component initial, final = 15.898 0.000200605 Final line search alpha, max atom move = 1 0.000200605 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5614 | 1.5614 | 1.5614 | 0.0 | 73.15 Neigh | 0.37378 | 0.37378 | 0.37378 | 0.0 | 17.51 Comm | 0.059147 | 0.059147 | 0.059147 | 0.0 | 2.77 Output | 0.015332 | 0.015332 | 0.015332 | 0.0 | 0.72 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.03 Other | | 0.1242 | | | 5.82 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: 59571 ave 59571 max 59571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59571 Ave neighs/atom = 513.543 Neighbor list builds = 237 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39429 -1587.2012 -1587.2012 -4980.4926 -294.06379 207.52599 -14854.94 -1587.2012 0 39500 -1587.3487 -1587.3487 -60.56288 94.759202 96.17954 -372.62738 -1587.3487 0 39600 -1587.3523 -1587.3523 60.338027 48.331506 78.80045 53.882124 -1587.3523 0 39700 -1587.3524 -1587.3524 3.1990659 3.1267521 4.4740553 1.9963902 -1587.3524 0 39800 -1587.3524 -1587.3524 1.3606965 -7.7749256 14.66427 -2.8072552 -1587.3524 0 39900 -1587.3524 -1587.3524 1.081722 0.99301278 1.5078249 0.74432844 -1587.3524 0 40000 -1587.3524 -1587.3524 -1.1169052 -1.8358232 -2.8669238 1.3520315 -1587.3524 0 40100 -1587.3524 -1587.3524 -0.3143518 -0.7425999 -0.35779642 0.1573409 -1587.3524 0 40200 -1587.3524 -1587.3524 -0.0018950814 -0.00054037367 -0.00510082 -4.4050411e-05 -1587.3524 0 40300 -1587.3524 -1587.3524 -0.0040111438 -0.0017201125 -0.0070882181 -0.0032251008 -1587.3524 0 40400 -1587.3524 -1587.3524 1.5791007e-06 -3.7215268e-08 -9.0035607e-06 1.3778078e-05 -1587.3524 0 40500 -1587.3524 -1587.3524 6.9540646e-07 2.8526156e-07 1.0675506e-06 7.3340725e-07 -1587.3524 0 40552 -1587.3524 -1587.3524 -3.1789998e-08 -2.5780615e-08 -6.5896119e-09 -6.2999766e-08 -1587.3524 0 Loop time of 3.90338 on 1 procs for 1123 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 = -1587.20123104 -1587.3523936 -1587.3523936 Force two-norm initial, final = 17.7693 1.05906e-10 Force max component initial, final = 17.1122 7.25759e-11 Final line search alpha, max atom move = 1 7.25759e-11 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8938 | 2.8938 | 2.8938 | 0.0 | 74.13 Neigh | 0.5165 | 0.5165 | 0.5165 | 0.0 | 13.23 Comm | 0.15817 | 0.15817 | 0.15817 | 0.0 | 4.05 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.03 Other | | 0.3335 | | | 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: 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 = 260 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 : 40552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40552 -1588.5178 -1588.5178 -5218.1755 -739.7259 473.51496 -15388.315 -1588.5178 0 40600 -1588.6769 -1588.6769 -83.475722 -342.90952 369.47366 -276.99131 -1588.6769 0 40700 -1588.684 -1588.684 -62.423191 137.65712 -256.89259 -68.03411 -1588.684 0 40800 -1588.6843 -1588.6843 6.3504978 -10.548711 3.5967827 26.003422 -1588.6843 0 40900 -1588.6843 -1588.6843 10.02094 -5.8276418 25.155605 10.734856 -1588.6843 0 41000 -1588.6843 -1588.6843 -6.2850614 -4.2722486 -17.568371 2.9854359 -1588.6843 0 41100 -1588.6843 -1588.6843 -1.7274122 -1.0562256 -2.0578181 -2.068193 -1588.6843 0 41200 -1588.6843 -1588.6843 1.3492604 0.70273923 1.5520411 1.7930009 -1588.6843 0 41300 -1588.6843 -1588.6843 0.26798033 0.33060328 0.20425459 0.26908311 -1588.6843 0 41400 -1588.6843 -1588.6843 -0.014843991 -0.022541745 -0.010343853 -0.011646375 -1588.6843 0 41500 -1588.6843 -1588.6843 0.00057308903 0.00095332276 0.00024423436 0.00052170998 -1588.6843 0 41600 -1588.6843 -1588.6843 -4.1801308e-05 -5.8177875e-05 -4.2436919e-05 -2.4789128e-05 -1588.6843 0 41700 -1588.6843 -1588.6843 2.3057206e-07 -1.0037082e-07 4.3564876e-07 3.5643825e-07 -1588.6843 0 41721 -1588.6843 -1588.6843 -1.6567818e-07 -1.504297e-07 5.264928e-09 -3.5186977e-07 -1588.6843 0 Loop time of 4.11426 on 1 procs for 1169 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 = -1588.51781069 -1588.68429451 -1588.68429451 Force two-norm initial, final = 18.4436 4.53418e-10 Force max component initial, final = 17.7154 4.05111e-10 Final line search alpha, max atom move = 1 4.05111e-10 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9825 | 2.9825 | 2.9825 | 0.0 | 72.49 Neigh | 0.61412 | 0.61412 | 0.61412 | 0.0 | 14.93 Comm | 0.16805 | 0.16805 | 0.16805 | 0.0 | 4.08 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.01 Modify | 0.0012877 | 0.0012877 | 0.0012877 | 0.0 | 0.03 Other | | 0.348 | | | 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: 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 = 312 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41721 -1589.8733 -1589.8733 -5252.9781 -1405.4302 831.51567 -15185.02 -1589.8733 0 41800 -1590.0371 -1590.0371 166.14225 689.18238 143.3316 -334.08723 -1590.0371 0 41900 -1590.0398 -1590.0398 -32.050532 2.575316 3.0025484 -101.72946 -1590.0398 0 42000 -1590.0399 -1590.0399 -12.772221 -14.982239 -11.76136 -11.573064 -1590.0399 0 42100 -1590.0399 -1590.0399 1.4744391 3.8441428 -0.68914599 1.2683203 -1590.0399 0 42200 -1590.0399 -1590.0399 -0.43020274 0.52523194 -0.3452841 -1.4705561 -1590.0399 0 42300 -1590.0399 -1590.0399 -0.03706677 -0.43768941 1.8284663 -1.5019772 -1590.0399 0 42400 -1590.0399 -1590.0399 0.15380989 0.56991819 0.20327748 -0.31176601 -1590.0399 0 42500 -1590.0399 -1590.0399 -0.0034317093 0.0077580036 -0.018399261 0.00034612993 -1590.0399 0 42589 -1590.0399 -1590.0399 -0.003925191 0.025829702 -0.011159193 -0.026446082 -1590.0399 0 Loop time of 3.08019 on 1 procs for 868 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 = -1589.8733368 -1590.03987326 -1590.03987326 Force two-norm initial, final = 18.283 4.49268e-05 Force max component initial, final = 17.4702 3.04292e-05 Final line search alpha, max atom move = 1 3.04292e-05 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1288 | 2.1288 | 2.1288 | 0.0 | 69.11 Neigh | 0.48742 | 0.48742 | 0.48742 | 0.0 | 15.82 Comm | 0.10334 | 0.10334 | 0.10334 | 0.0 | 3.36 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.03 Other | | 0.3595 | | | 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: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 217 Dangerous builds = 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 : 42589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42589 -1591.1634 -1591.1634 -4968.7884 -2207.2711 1269.0739 -13968.168 -1591.1634 0 42600 -1591.2748 -1591.2748 -1076.5915 -2847.1198 1342.8974 -1725.552 -1591.2748 0 42700 -1591.304 -1591.304 -540.36846 -305.33537 -288.73423 -1027.0358 -1591.304 0 42800 -1591.3043 -1591.3043 28.413323 -38.910708 140.16615 -16.015473 -1591.3043 0 42900 -1591.3043 -1591.3043 -26.309014 -31.195207 -3.9474093 -43.784425 -1591.3043 0 43000 -1591.3043 -1591.3043 -0.31622279 0.23086307 -1.2063613 0.026829826 -1591.3043 0 43100 -1591.3043 -1591.3043 0.67675408 3.67615 0.65388779 -2.2997756 -1591.3043 0 43200 -1591.3043 -1591.3043 0.020174404 0.18446367 0.11917534 -0.2431158 -1591.3043 0 43235 -1591.3043 -1591.3043 0.025684223 0.10176991 0.006878694 -0.031595939 -1591.3043 0 Loop time of 2.41411 on 1 procs for 646 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 = -1591.16339401 -1591.304285 -1591.304285 Force two-norm initial, final = 16.9889 0.000126394 Force max component initial, final = 16.0603 0.000116941 Final line search alpha, max atom move = 1 0.000116941 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6245 | 1.6245 | 1.6245 | 0.0 | 67.29 Neigh | 0.54109 | 0.54109 | 0.54109 | 0.0 | 22.41 Comm | 0.091361 | 0.091361 | 0.091361 | 0.0 | 3.78 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.03 Other | | 0.1563 | | | 6.47 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: 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 = 230 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43235 -1592.236 -1592.236 -4089.2624 -3045.1474 2022.2053 -11244.845 -1592.236 0 43300 -1592.3242 -1592.3242 -5.2553356 -37.592341 -703.87483 725.70117 -1592.3242 0 43400 -1592.3269 -1592.3269 -10.649301 1.2663035 -27.937589 -5.2766183 -1592.3269 0 43500 -1592.327 -1592.327 -16.781283 -4.4485038 -15.514544 -30.380803 -1592.327 0 43600 -1592.327 -1592.327 -5.2633976 -8.4643543 -9.8377655 2.5119272 -1592.327 0 43700 -1592.327 -1592.327 -4.4795589 -3.3182597 -5.2723749 -4.8480422 -1592.327 0 43800 -1592.327 -1592.327 0.096774252 0.11651251 0.32068376 -0.14687352 -1592.327 0 43900 -1592.327 -1592.327 0.0061142702 0.0040144974 0.0067037597 0.0076245536 -1592.327 0 44000 -1592.327 -1592.327 3.5266775e-05 3.8350702e-05 3.9980188e-05 2.7469435e-05 -1592.327 0 44100 -1592.327 -1592.327 -6.7930029e-09 1.2143842e-09 -4.3173311e-09 -1.7276062e-08 -1592.327 0 Loop time of 3.1131 on 1 procs for 865 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 = -1592.23603885 -1592.3270103 -1592.3270103 Force two-norm initial, final = 14.1206 5.99214e-11 Force max component initial, final = 12.9219 1.9855e-11 Final line search alpha, max atom move = 1 1.9855e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3596 | 2.3596 | 2.3596 | 0.0 | 75.80 Neigh | 0.3976 | 0.3976 | 0.3976 | 0.0 | 12.77 Comm | 0.11631 | 0.11631 | 0.11631 | 0.0 | 3.74 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.03 Other | | 0.2384 | | | 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: 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 = 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 : 44100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44100 -1592.9338 -1592.9338 -2662.9778 -3789.9025 2890.6083 -7089.6391 -1592.9338 0 44200 -1592.97 -1592.97 47.738568 -79.360125 96.816518 125.75931 -1592.97 0 44300 -1592.9702 -1592.9702 -28.945212 -78.459229 16.047108 -24.423515 -1592.9702 0 44400 -1592.9702 -1592.9702 -4.868075 -3.9885299 -1.3919558 -9.2237394 -1592.9702 0 44500 -1592.9702 -1592.9702 -1.1872444 -0.065490103 -1.6324043 -1.8638388 -1592.9702 0 44600 -1592.9702 -1592.9702 2.7016656 1.2337352 1.8273071 5.0439544 -1592.9702 0 44700 -1592.9702 -1592.9702 0.34751118 -0.43569217 1.2110102 0.26721551 -1592.9702 0 44800 -1592.9702 -1592.9702 0.48913398 1.8622545 -0.80872805 0.41387549 -1592.9702 0 44900 -1592.9702 -1592.9702 -0.016807089 -0.033323758 0.025821102 -0.042918609 -1592.9702 0 45000 -1592.9702 -1592.9702 -0.021379452 -0.03663965 0.081319154 -0.10881786 -1592.9702 0 45100 -1592.9702 -1592.9702 -0.031398729 -0.013618774 -0.038551685 -0.042025727 -1592.9702 0 45200 -1592.9702 -1592.9702 -0.00061621835 -0.00090018407 -0.000884803 -6.3667987e-05 -1592.9702 0 45300 -1592.9702 -1592.9702 1.3085354e-05 2.6525789e-05 2.2838661e-06 1.0446405e-05 -1592.9702 0 45372 -1592.9702 -1592.9702 4.7807384e-07 9.2559603e-07 3.3385238e-08 4.7524024e-07 -1592.9702 0 Loop time of 4.2881 on 1 procs for 1272 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 = -1592.9338278 -1592.97017656 -1592.97017656 Force two-norm initial, final = 10.1178 1.21478e-09 Force max component initial, final = 8.14356 1.0631e-09 Final line search alpha, max atom move = 1 1.0631e-09 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3378 | 3.3378 | 3.3378 | 0.0 | 77.84 Neigh | 0.43095 | 0.43095 | 0.43095 | 0.0 | 10.05 Comm | 0.1843 | 0.1843 | 0.1843 | 0.0 | 4.30 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.01 Modify | 0.0014436 | 0.0014436 | 0.0014436 | 0.0 | 0.03 Other | | 0.3333 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 204 Dangerous builds = 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 : 45372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45372 -1593.1695 -1593.1695 -849.13097 -3933.6296 3663.6286 -2277.3919 -1593.1695 0 45400 -1593.1739 -1593.1739 -124.55198 127.14238 -323.55149 -177.24683 -1593.1739 0 45500 -1593.1742 -1593.1742 -8.5847811 10.310194 19.524192 -55.588729 -1593.1742 0 45600 -1593.1742 -1593.1742 1.9931903 -0.12977612 3.1199127 2.9894342 -1593.1742 0 45700 -1593.1742 -1593.1742 1.4428448 0.7608292 2.7669428 0.80076225 -1593.1742 0 45800 -1593.1742 -1593.1742 0.46983941 0.0077018868 1.2166144 0.1852019 -1593.1742 0 45900 -1593.1742 -1593.1742 -0.22942382 0.40629683 -0.31541183 -0.77915644 -1593.1742 0 46000 -1593.1742 -1593.1742 0.31273963 -0.028644758 0.21840146 0.74846221 -1593.1742 0 46097 -1593.1742 -1593.1742 0.03438333 -0.041227301 0.00030271296 0.14407458 -1593.1742 0 Loop time of 2.43782 on 1 procs for 725 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 = -1593.16945361 -1593.17418764 -1593.17418764 Force two-norm initial, final = 6.7518 0.00027604 Force max component initial, final = 4.51724 0.000165455 Final line search alpha, max atom move = 1 0.000165455 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8311 | 1.8311 | 1.8311 | 0.0 | 75.11 Neigh | 0.33638 | 0.33638 | 0.33638 | 0.0 | 13.80 Comm | 0.060922 | 0.060922 | 0.060922 | 0.0 | 2.50 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.03 Other | | 0.2084 | | | 8.55 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 = 126 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46097 -1593.1088 -1593.1088 278.97017 52.311638 42.427537 742.17135 -1593.1088 0 46100 -1593.1089 -1593.1089 355.65767 188.36913 192.88104 685.72285 -1593.1089 0 46200 -1593.1092 -1593.1092 -4.5751328 0.92342022 -19.360235 4.7114161 -1593.1092 0 46300 -1593.1092 -1593.1092 0.65811282 0.65016488 1.6204883 -0.29631476 -1593.1092 0 46400 -1593.1092 -1593.1092 0.49568132 0.69958099 -0.034132526 0.82159549 -1593.1092 0 46500 -1593.1092 -1593.1092 -0.26503898 0.15742787 -0.82577795 -0.12676685 -1593.1092 0 46600 -1593.1092 -1593.1092 0.064996247 0.40690103 -0.25448179 0.042569493 -1593.1092 0 46621 -1593.1092 -1593.1092 -0.055744988 -0.22049437 -0.019028902 0.072288312 -1593.1092 0 Loop time of 1.73534 on 1 procs for 524 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 = -1593.10882056 -1593.10919146 -1593.10919146 Force two-norm initial, final = 0.894838 0.000296217 Force max component initial, final = 0.852217 0.000253196 Final line search alpha, max atom move = 1 0.000253196 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3277 | 1.3277 | 1.3277 | 0.0 | 76.51 Neigh | 0.18446 | 0.18446 | 0.18446 | 0.0 | 10.63 Comm | 0.06806 | 0.06806 | 0.06806 | 0.0 | 3.92 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.03 Other | | 0.1545 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 46621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46621 -1592.9121 -1592.9121 840.95188 -3777.5531 4059.0473 2241.3614 -1592.9121 0 46700 -1592.9165 -1592.9165 27.471624 87.918658 12.735913 -18.239698 -1592.9165 0 46800 -1592.9166 -1592.9166 -9.77795 -0.57329737 -5.2986891 -23.461864 -1592.9166 0 46900 -1592.9166 -1592.9166 -2.8945839 -6.8053797 0.65576716 -2.5341391 -1592.9166 0 47000 -1592.9166 -1592.9166 0.38860964 0.37352412 1.5464852 -0.75418036 -1592.9166 0 47100 -1592.9166 -1592.9166 -0.53233679 -0.91823826 -1.0443499 0.36557784 -1592.9166 0 47200 -1592.9166 -1592.9166 0.35951492 0.25268848 0.409963 0.41589329 -1592.9166 0 47227 -1592.9166 -1592.9166 0.14315421 -0.064970796 -0.027310556 0.52174398 -1592.9166 0 Loop time of 2.10527 on 1 procs for 606 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 = -1592.91214285 -1592.91661673 -1592.91661673 Force two-norm initial, final = 6.91296 0.00064866 Force max component initial, final = 4.66102 0.000599105 Final line search alpha, max atom move = 1 0.000599105 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.564 | 1.564 | 1.564 | 0.0 | 74.29 Neigh | 0.2901 | 0.2901 | 0.2901 | 0.0 | 13.78 Comm | 0.092231 | 0.092231 | 0.092231 | 0.0 | 4.38 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.03 Other | | 0.1582 | | | 7.51 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: 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 = 122 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47227 -1592.4633 -1592.4633 1958.0269 -3353.2369 4074.9238 5152.3937 -1592.4633 0 47300 -1592.4806 -1592.4806 17.48288 -85.549122 -407.24461 545.24237 -1592.4806 0 47400 -1592.4811 -1592.4811 -3.8368393 -0.49173302 -5.7814841 -5.2373009 -1592.4811 0 47500 -1592.4811 -1592.4811 -12.913707 -7.5456107 -15.208789 -15.986723 -1592.4811 0 47600 -1592.4811 -1592.4811 -0.55199715 -0.79112624 -0.88737782 0.022512615 -1592.4811 0 47700 -1592.4811 -1592.4811 0.18439468 -0.90447135 0.65615244 0.80150297 -1592.4811 0 47800 -1592.4811 -1592.4811 0.048285296 0.29147031 -0.12806887 -0.018545549 -1592.4811 0 47900 -1592.4811 -1592.4811 0.032436976 0.1173585 -0.028119728 0.0080721506 -1592.4811 0 48000 -1592.4811 -1592.4811 -0.030258604 -0.025463383 -0.031971741 -0.033340688 -1592.4811 0 48100 -1592.4811 -1592.4811 4.8011202e-06 0.00026951193 0.0004341436 -0.00068925217 -1592.4811 0 48173 -1592.4811 -1592.4811 4.7452591e-06 -4.1073463e-05 2.8159965e-05 2.7149275e-05 -1592.4811 0 Loop time of 3.1323 on 1 procs for 946 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 = -1592.46329198 -1592.4810765 -1592.4810765 Force two-norm initial, final = 8.66113 7.75928e-08 Force max component initial, final = 5.91695 4.71879e-08 Final line search alpha, max atom move = 1 4.71879e-08 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4321 | 2.4321 | 2.4321 | 0.0 | 77.65 Neigh | 0.32494 | 0.32494 | 0.32494 | 0.0 | 10.37 Comm | 0.096497 | 0.096497 | 0.096497 | 0.0 | 3.08 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.03 Other | | 0.2775 | | | 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: 59756 ave 59756 max 59756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59756 Ave neighs/atom = 515.138 Neighbor list builds = 134 Dangerous builds = 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 : 48173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48173 -1591.9162 -1591.9162 2584.8957 -2665.2561 3794.8896 6625.0535 -1591.9162 0 48200 -1591.9402 -1591.9402 222.54313 1426.0129 -269.15985 -489.22362 -1591.9402 0 48300 -1591.9433 -1591.9433 112.17318 46.188844 159.74567 130.58503 -1591.9433 0 48400 -1591.9433 -1591.9433 2.0914907 1.7374536 2.4672167 2.0698017 -1591.9433 0 48500 -1591.9433 -1591.9433 10.009453 5.3508421 8.6872038 15.990312 -1591.9433 0 48600 -1591.9433 -1591.9433 -1.6515489 0.35499931 -4.479749 -0.82989695 -1591.9433 0 48700 -1591.9433 -1591.9433 0.063654981 0.012772974 0.072515397 0.10567657 -1591.9433 0 48800 -1591.9433 -1591.9433 -0.035578997 -0.025074114 -0.022771215 -0.058891662 -1591.9433 0 48900 -1591.9433 -1591.9433 -0.0046105879 -0.00056155669 -0.0070311512 -0.0062390558 -1591.9433 0 49000 -1591.9433 -1591.9433 -0.0011149237 -0.001177097 -0.0019991418 -0.0001685321 -1591.9433 0 49018 -1591.9433 -1591.9433 0.002357964 0.0017723228 0.002671956 0.0026296133 -1591.9433 0 Loop time of 2.88457 on 1 procs for 845 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 = -1591.91620524 -1591.94332492 -1591.94332492 Force two-norm initial, final = 9.56197 5.86298e-06 Force max component initial, final = 7.60943 3.06925e-06 Final line search alpha, max atom move = 1 3.06925e-06 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1698 | 2.1698 | 2.1698 | 0.0 | 75.22 Neigh | 0.37917 | 0.37917 | 0.37917 | 0.0 | 13.14 Comm | 0.091194 | 0.091194 | 0.091194 | 0.0 | 3.16 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0098252 | 0.0098252 | 0.0098252 | 0.0 | 0.34 Other | | 0.2344 | | | 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: 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 = 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 : 49018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49018 -1591.3818 -1591.3818 2618.4406 -2179.3381 3263.6074 6771.0526 -1591.3818 0 49100 -1591.4086 -1591.4086 39.966994 -556.77269 192.79112 483.88256 -1591.4086 0 49200 -1591.4089 -1591.4089 -27.083842 -130.61237 11.628857 37.731987 -1591.4089 0 49300 -1591.4089 -1591.4089 -1.9357129 -4.4680921 -1.1094047 -0.22964186 -1591.4089 0 49400 -1591.4089 -1591.4089 -2.7824858 -8.8572025 -3.2504811 3.7602261 -1591.4089 0 49500 -1591.4089 -1591.4089 0.19700789 0.76785376 -0.65703933 0.48020924 -1591.4089 0 49600 -1591.4089 -1591.4089 -0.12865914 0.061084227 -0.17204029 -0.27502135 -1591.4089 0 49619 -1591.4089 -1591.4089 0.010307469 -0.22885878 0.015052401 0.24472879 -1591.4089 0 Loop time of 2.24203 on 1 procs for 601 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 = -1591.38183854 -1591.4089114 -1591.4089114 Force two-norm initial, final = 9.27341 0.000404332 Force max component initial, final = 7.77892 0.000281143 Final line search alpha, max atom move = 1 0.000281143 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4871 | 1.4871 | 1.4871 | 0.0 | 66.33 Neigh | 0.50414 | 0.50414 | 0.50414 | 0.0 | 22.49 Comm | 0.095306 | 0.095306 | 0.095306 | 0.0 | 4.25 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.03 Other | | 0.1546 | | | 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: 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 = 223 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 : 49619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49619 -1590.9232 -1590.9232 2148.699 -1718.5873 2480.9866 5683.6976 -1590.9232 0 49700 -1590.9427 -1590.9427 140.07944 -129.0673 237.77703 311.52858 -1590.9427 0 49800 -1590.9432 -1590.9432 -2.822786 -0.70596962 -2.6993853 -5.063003 -1590.9432 0 49900 -1590.9432 -1590.9432 2.0463448 3.0680866 2.2620552 0.80889251 -1590.9432 0 50000 -1590.9432 -1590.9432 -9.9381853 -16.618494 -8.9842729 -4.2117891 -1590.9432 0 50100 -1590.9432 -1590.9432 0.33203815 2.4187766 -0.60440375 -0.8182584 -1590.9432 0 50200 -1590.9432 -1590.9432 -0.049621002 -0.037767092 -0.077838974 -0.03325694 -1590.9432 0 50300 -1590.9432 -1590.9432 -6.2677928e-05 -7.8351805e-05 -6.3199871e-05 -4.6482106e-05 -1590.9432 0 50400 -1590.9432 -1590.9432 6.1938738e-07 6.0671697e-07 6.300732e-07 6.2137197e-07 -1590.9432 0 50489 -1590.9432 -1590.9432 -7.9661337e-08 -2.8476627e-07 1.755831e-07 -1.2980085e-07 -1590.9432 0 Loop time of 2.95557 on 1 procs for 870 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 = -1590.92318709 -1590.94322899 -1590.94322899 Force two-norm initial, final = 7.6512 4.5111e-10 Force max component initial, final = 6.53124 3.27325e-10 Final line search alpha, max atom move = 1 3.27325e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1553 | 2.1553 | 2.1553 | 0.0 | 72.92 Neigh | 0.41 | 0.41 | 0.41 | 0.0 | 13.87 Comm | 0.13633 | 0.13633 | 0.13633 | 0.0 | 4.61 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.03 Other | | 0.2528 | | | 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: 59716 ave 59716 max 59716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59716 Ave neighs/atom = 514.793 Neighbor list builds = 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 : 50489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50489 -1590.5732 -1590.5732 1705.6044 -1185.5212 1875.405 4426.9293 -1590.5732 0 50500 -1590.5828 -1590.5828 -319.67476 -362.81386 -392.94223 -203.2682 -1590.5828 0 50600 -1590.5851 -1590.5851 58.290532 26.189373 -67.625823 216.30805 -1590.5851 0 50700 -1590.5852 -1590.5852 1.2583611 2.1111427 1.2774099 0.3865308 -1590.5852 0 50800 -1590.5852 -1590.5852 -1.1012679 0.19142262 -1.9724291 -1.5227973 -1590.5852 0 50900 -1590.5852 -1590.5852 0.18074506 -0.5074355 2.7482172 -1.6985465 -1590.5852 0 51000 -1590.5852 -1590.5852 0.0017388989 0.0039264311 -0.0016008491 0.0028911146 -1590.5852 0 51100 -1590.5852 -1590.5852 -2.9265688e-06 -1.6115381e-05 -1.7680643e-05 2.5016317e-05 -1590.5852 0 51200 -1590.5852 -1590.5852 -1.1739379e-06 -2.5627639e-07 -1.3286759e-06 -1.9368614e-06 -1590.5852 0 51277 -1590.5852 -1590.5852 1.1173867e-07 7.0213898e-08 2.0370431e-07 6.1297801e-08 -1590.5852 0 Loop time of 2.59472 on 1 procs for 788 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 = -1590.57317988 -1590.58516262 -1590.58516262 Force two-norm initial, final = 5.88661 2.68863e-10 Force max component initial, final = 5.08807 2.34156e-10 Final line search alpha, max atom move = 1 2.34156e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9995 | 1.9995 | 1.9995 | 0.0 | 77.06 Neigh | 0.28503 | 0.28503 | 0.28503 | 0.0 | 10.98 Comm | 0.078061 | 0.078061 | 0.078061 | 0.0 | 3.01 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.03 Other | | 0.2311 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59748 ave 59748 max 59748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59748 Ave neighs/atom = 515.069 Neighbor list builds = 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 : 51277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51277 -1590.3521 -1590.3521 1072.3967 -693.62077 1102.1774 2808.6335 -1590.3521 0 51300 -1590.3565 -1590.3565 -64.312277 -191.9078 213.31751 -214.34653 -1590.3565 0 51400 -1590.3569 -1590.3569 1.3322714 -3.5718982 -0.25561938 7.8243319 -1590.3569 0 51500 -1590.357 -1590.357 -12.153973 -14.886836 -21.416805 -0.15827839 -1590.357 0 51600 -1590.357 -1590.357 0.059231445 0.01347318 0.056072324 0.10814883 -1590.357 0 51700 -1590.357 -1590.357 0.11573682 -0.19496125 0.24798586 0.29418584 -1590.357 0 51800 -1590.357 -1590.357 0.012961046 0.049719794 0.018300565 -0.029137223 -1590.357 0 51900 -1590.357 -1590.357 0.0068435124 0.021288456 0.027116835 -0.027874754 -1590.357 0 52000 -1590.357 -1590.357 -0.00077353249 -0.0034844217 -0.0031834588 0.004347283 -1590.357 0 52100 -1590.357 -1590.357 7.0442704e-07 1.3153786e-07 1.3236469e-06 6.5809633e-07 -1590.357 0 52126 -1590.357 -1590.357 2.5003131e-07 1.2217205e-07 4.4830126e-07 1.7962064e-07 -1590.357 0 Loop time of 2.66374 on 1 procs for 849 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 = -1590.35205329 -1590.35695549 -1590.35695549 Force two-norm initial, final = 3.68476 1.01283e-09 Force max component initial, final = 3.22861 5.15381e-10 Final line search alpha, max atom move = 1 5.15381e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0898 | 2.0898 | 2.0898 | 0.0 | 78.45 Neigh | 0.28118 | 0.28118 | 0.28118 | 0.0 | 10.56 Comm | 0.080001 | 0.080001 | 0.080001 | 0.0 | 3.00 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.011652 | 0.011652 | 0.011652 | 0.0 | 0.44 Other | | 0.2009 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59724 ave 59724 max 59724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59724 Ave neighs/atom = 514.862 Neighbor list builds = 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 : 52126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52126 -1590.267 -1590.267 390.05105 -321.3627 411.4944 1080.0214 -1590.267 0 52200 -1590.2677 -1590.2677 -4.7511538 -50.689097 3.0918375 33.343798 -1590.2677 0 52300 -1590.2677 -1590.2677 1.5727277 -12.428687 -4.456984 21.603854 -1590.2677 0 52400 -1590.2677 -1590.2677 -0.21167108 0.53660964 -1.2170597 0.045436865 -1590.2677 0 52431 -1590.2677 -1590.2677 0.10807853 0.41472148 -0.080301032 -0.010184865 -1590.2677 0 Loop time of 1.00903 on 1 procs for 305 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 = -1590.26697375 -1590.2677303 -1590.2677303 Force two-norm initial, final = 1.42917 0.000533358 Force max component initial, final = 1.24164 0.000476809 Final line search alpha, max atom move = 1 0.000476809 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66524 | 0.66524 | 0.66524 | 0.0 | 65.93 Neigh | 0.20175 | 0.20175 | 0.20175 | 0.0 | 19.99 Comm | 0.058062 | 0.058062 | 0.058062 | 0.0 | 5.75 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.03 Other | | 0.08353 | | | 8.28 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: 59700 ave 59700 max 59700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59700 Ave neighs/atom = 514.655 Neighbor list builds = 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 : 52431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52431 -1590.3206 -1590.3206 -250.48419 110.91287 -240.65383 -621.71159 -1590.3206 0 52500 -1590.3208 -1590.3208 18.173283 -13.355098 27.372 40.502946 -1590.3208 0 52600 -1590.3208 -1590.3208 3.4874112 4.4861919 2.7389705 3.237071 -1590.3208 0 52700 -1590.3208 -1590.3208 -0.11427436 0.066521659 -0.071135281 -0.33820946 -1590.3208 0 52800 -1590.3208 -1590.3208 -0.020285096 0.20784471 -0.14887452 -0.11982547 -1590.3208 0 52900 -1590.3208 -1590.3208 -0.0089056796 -0.0060797664 -0.012094524 -0.0085427482 -1590.3208 0 53000 -1590.3208 -1590.3208 -4.2446869e-05 0.00018822821 -6.846755e-05 -0.00024710126 -1590.3208 0 53100 -1590.3208 -1590.3208 4.9386679e-06 5.1054221e-05 -1.4796819e-05 -2.1441398e-05 -1590.3208 0 53159 -1590.3208 -1590.3208 9.1696059e-07 2.7618706e-06 1.0493018e-06 -1.0602907e-06 -1590.3208 0 Loop time of 2.35297 on 1 procs for 728 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 = -1590.32057821 -1590.32081429 -1590.32081429 Force two-norm initial, final = 0.803304 3.63942e-09 Force max component initial, final = 0.714777 3.17521e-09 Final line search alpha, max atom move = 1 3.17521e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8294 | 1.8294 | 1.8294 | 0.0 | 77.75 Neigh | 0.22471 | 0.22471 | 0.22471 | 0.0 | 9.55 Comm | 0.058934 | 0.058934 | 0.058934 | 0.0 | 2.50 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.03 Other | | 0.239 | | | 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: 59668 ave 59668 max 59668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59668 Ave neighs/atom = 514.379 Neighbor list builds = 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 : 53159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53159 -1590.5107 -1590.5107 -877.61624 539.40271 -880.58569 -2291.6657 -1590.5107 0 53200 -1590.5138 -1590.5138 -53.493071 -162.62347 82.901766 -80.757511 -1590.5138 0 53300 -1590.514 -1590.514 23.538092 26.45588 20.728038 23.430358 -1590.514 0 53400 -1590.514 -1590.514 -0.30299708 -0.4482985 -0.61228901 0.15159626 -1590.514 0 53500 -1590.514 -1590.514 0.24394263 0.004398266 0.15709448 0.57033515 -1590.514 0 53600 -1590.514 -1590.514 -0.1322753 -0.024762956 -0.32206587 -0.049997063 -1590.514 0 53700 -1590.514 -1590.514 0.0010440226 -0.0090121072 -0.026424042 0.038568217 -1590.514 0 53800 -1590.514 -1590.514 0.019774455 -0.0024595381 0.023646699 0.038136203 -1590.514 0 53900 -1590.514 -1590.514 0.00080444667 0.0013925285 0.0011155987 -9.4787199e-05 -1590.514 0 54000 -1590.514 -1590.514 3.1738252e-06 4.3391337e-06 6.6955309e-06 -1.513189e-06 -1590.514 0 54028 -1590.514 -1590.514 7.5414435e-08 -3.6353143e-08 -1.381756e-06 1.6443524e-06 -1590.514 0 Loop time of 2.94581 on 1 procs for 869 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 = -1590.51065106 -1590.51396026 -1590.51396026 Force two-norm initial, final = 2.98847 2.51349e-09 Force max component initial, final = 2.63465 1.89047e-09 Final line search alpha, max atom move = 1 1.89047e-09 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3342 | 2.3342 | 2.3342 | 0.0 | 79.24 Neigh | 0.27088 | 0.27088 | 0.27088 | 0.0 | 9.20 Comm | 0.069936 | 0.069936 | 0.069936 | 0.0 | 2.37 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.03 Other | | 0.2696 | | | 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: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 128 Dangerous builds = 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 : 54028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54028 -1590.8316 -1590.8316 -1399.239 1081.0437 -1504.7215 -3774.0391 -1590.8316 0 54100 -1590.8405 -1590.8405 9.7728442 -143.26567 120.87992 51.70428 -1590.8405 0 54200 -1590.8409 -1590.8409 -31.441153 -51.965408 -19.266767 -23.091282 -1590.8409 0 54300 -1590.8409 -1590.8409 -0.60563389 -0.18159437 -0.76578276 -0.86952453 -1590.8409 0 54400 -1590.8409 -1590.8409 0.078701483 0.023325495 0.57675894 -0.36397998 -1590.8409 0 54497 -1590.8409 -1590.8409 -0.33403098 -0.38800821 -0.12716523 -0.48691951 -1590.8409 0 Loop time of 1.77325 on 1 procs for 469 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 = -1590.83162544 -1590.84092461 -1590.84092461 Force two-norm initial, final = 4.99769 0.000738814 Force max component initial, final = 4.3385 0.00055976 Final line search alpha, max atom move = 1 0.00055976 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2439 | 1.2439 | 1.2439 | 0.0 | 70.15 Neigh | 0.3236 | 0.3236 | 0.3236 | 0.0 | 18.25 Comm | 0.034519 | 0.034519 | 0.034519 | 0.0 | 1.95 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.03 Other | | 0.1706 | | | 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: 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 = 162 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 : 54497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54497 -1591.267 -1591.267 -1884.9829 1444.6607 -2100.128 -4999.4814 -1591.267 0 54500 -1591.2689 -1591.2689 744.63259 -2823.3256 2458.5448 2598.6786 -1591.2689 0 54600 -1591.2838 -1591.2838 -9.8723518 -25.539645 -22.925413 18.848002 -1591.2838 0 54700 -1591.2838 -1591.2838 -2.4372596 5.3610228 -10.252768 -2.4200339 -1591.2838 0 54800 -1591.2838 -1591.2838 -2.7180087 -5.3507552 -5.0581291 2.2548583 -1591.2838 0 54900 -1591.2838 -1591.2838 0.5179098 0.43280497 0.75007747 0.37084695 -1591.2838 0 55000 -1591.2838 -1591.2838 -0.0068325431 -0.021849537 -0.042843236 0.044195144 -1591.2838 0 55100 -1591.2838 -1591.2838 -0.01898889 -0.0059733798 -0.0050435619 -0.045949727 -1591.2838 0 55200 -1591.2838 -1591.2838 -0.00062256108 -0.00030951774 -0.00050712511 -0.0010510404 -1591.2838 0 55300 -1591.2838 -1591.2838 5.3161182e-07 1.1781966e-06 -9.1623379e-08 5.0826222e-07 -1591.2838 0 55356 -1591.2838 -1591.2838 1.9214098e-08 2.0612473e-07 5.8882114e-08 -2.0736456e-07 -1591.2838 0 Loop time of 2.99029 on 1 procs for 859 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 = -1591.26695406 -1591.28382083 -1591.28382083 Force two-norm initial, final = 6.67233 3.73228e-10 Force max component initial, final = 5.74642 2.38354e-10 Final line search alpha, max atom move = 1 2.38354e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.304 | 2.304 | 2.304 | 0.0 | 77.05 Neigh | 0.31215 | 0.31215 | 0.31215 | 0.0 | 10.44 Comm | 0.12976 | 0.12976 | 0.12976 | 0.0 | 4.34 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.03 Other | | 0.2432 | | | 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: 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 = 190 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 : 55356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55356 -1591.7853 -1591.7853 -2206.3651 1918.044 -2688.5216 -5848.6178 -1591.7853 0 55400 -1591.8077 -1591.8077 -31.375151 29.497347 -135.04406 11.421255 -1591.8077 0 55500 -1591.8089 -1591.8089 -6.9104047 -16.926133 6.7770983 -10.582179 -1591.8089 0 55600 -1591.8089 -1591.8089 3.4111297 -1.6458314 5.6223621 6.2568584 -1591.8089 0 55700 -1591.8089 -1591.8089 -0.23189865 -0.19522369 -0.090856682 -0.40961559 -1591.8089 0 55800 -1591.8089 -1591.8089 0.97444131 0.62677965 1.5127596 0.78378468 -1591.8089 0 55900 -1591.8089 -1591.8089 0.074214092 0.15727877 0.22150022 -0.15613672 -1591.8089 0 56000 -1591.8089 -1591.8089 0.04835163 0.38606733 -0.15779922 -0.083213218 -1591.8089 0 56100 -1591.8089 -1591.8089 0.034855218 0.033171306 0.035829779 0.035564568 -1591.8089 0 56200 -1591.8089 -1591.8089 0.00060974243 -0.0026149207 0.0042510738 0.00019307413 -1591.8089 0 56300 -1591.8089 -1591.8089 0.0032510742 0.0013526724 0.0041705055 0.0042300448 -1591.8089 0 56400 -1591.8089 -1591.8089 7.6703742e-05 2.1812236e-06 3.5434336e-06 0.00022438657 -1591.8089 0 56500 -1591.8089 -1591.8089 7.6043524e-08 2.4955493e-07 -4.3495775e-08 2.2071413e-08 -1591.8089 0 56597 -1591.8089 -1591.8089 3.3884108e-08 2.2164567e-08 3.34048e-08 4.6082956e-08 -1591.8089 0 Loop time of 4.01985 on 1 procs for 1241 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 = -1591.78528468 -1591.80888003 -1591.80888003 Force two-norm initial, final = 7.9761 7.65925e-11 Force max component initial, final = 6.72116 5.29605e-11 Final line search alpha, max atom move = 1 5.29605e-11 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9588 | 2.9588 | 2.9588 | 0.0 | 73.61 Neigh | 0.39959 | 0.39959 | 0.39959 | 0.0 | 9.94 Comm | 0.2006 | 0.2006 | 0.2006 | 0.0 | 4.99 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.017335 | 0.017335 | 0.017335 | 0.0 | 0.43 Other | | 0.4432 | | | 11.03 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: 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 : 56597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56597 -1592.3329 -1592.3329 -2375.7354 2380.0187 -3231.6966 -6275.5284 -1592.3329 0 56600 -1592.3359 -1592.3359 800.59755 -2994.8611 3133.9512 2262.7026 -1592.3359 0 56700 -1592.359 -1592.359 -23.064491 -47.435571 -42.260283 20.502381 -1592.359 0 56800 -1592.3592 -1592.3592 3.0456557 5.3376778 2.7170081 1.0822812 -1592.3592 0 56900 -1592.3592 -1592.3592 -10.849204 -3.3323255 -21.894459 -7.3208291 -1592.3592 0 57000 -1592.3592 -1592.3592 -1.2994352 0.64027027 -8.5733178 4.0347419 -1592.3592 0 57100 -1592.3592 -1592.3592 0.52853618 0.47478526 0.78412046 0.32670283 -1592.3592 0 57200 -1592.3592 -1592.3592 0.021982637 -0.088316848 0.076829597 0.077435161 -1592.3592 0 57300 -1592.3592 -1592.3592 0.058704195 0.10524474 0.048313914 0.022553927 -1592.3592 0 57400 -1592.3592 -1592.3592 -0.00036232082 -0.001416531 0.00021140155 0.00011816694 -1592.3592 0 57500 -1592.3592 -1592.3592 -4.0102378e-07 1.595985e-06 -4.9806475e-06 2.1815912e-06 -1592.3592 0 57600 -1592.3592 -1592.3592 -9.4048003e-09 -7.1717737e-08 5.175245e-08 -8.2491132e-09 -1592.3592 0 57611 -1592.3592 -1592.3592 1.497799e-08 2.7869835e-08 1.1291222e-08 5.7729123e-09 -1592.3592 0 Loop time of 3.51563 on 1 procs for 1014 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 = -1592.33291081 -1592.35923795 -1592.35923795 Force two-norm initial, final = 8.81266 1.01216e-10 Force max component initial, final = 7.21019 3.20078e-11 Final line search alpha, max atom move = 1 3.20078e-11 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6231 | 2.6231 | 2.6231 | 0.0 | 74.61 Neigh | 0.51261 | 0.51261 | 0.51261 | 0.0 | 14.58 Comm | 0.088722 | 0.088722 | 0.088722 | 0.0 | 2.52 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.03 Other | | 0.2899 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 196 Dangerous builds = 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 : 57611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57611 -1592.82 -1592.82 -2013.9059 2919.2143 -3673.5054 -5287.4266 -1592.82 0 57700 -1592.8396 -1592.8396 -244.64708 -430.18688 58.949887 -362.70424 -1592.8396 0 57800 -1592.8402 -1592.8402 14.280813 11.00374 23.361385 8.4773135 -1592.8402 0 57900 -1592.8402 -1592.8402 -4.9146943 -7.9796109 -4.2795908 -2.4848812 -1592.8402 0 58000 -1592.8402 -1592.8402 -1.9196612 -2.5196353 -2.2808341 -0.95851411 -1592.8402 0 58100 -1592.8402 -1592.8402 0.19271615 0.79921546 2.7387593 -2.9598263 -1592.8402 0 58200 -1592.8402 -1592.8402 -0.015111529 0.073844098 -0.0015690696 -0.11760962 -1592.8402 0 58243 -1592.8402 -1592.8402 -0.014193569 -0.026289392 -0.066057204 0.049765889 -1592.8402 0 Loop time of 2.36576 on 1 procs for 632 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 = -1592.8200288 -1592.84022335 -1592.84022335 Force two-norm initial, final = 8.32646 0.000137145 Force max component initial, final = 6.07353 7.58772e-05 Final line search alpha, max atom move = 1 7.58772e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5253 | 1.5253 | 1.5253 | 0.0 | 64.48 Neigh | 0.5301 | 0.5301 | 0.5301 | 0.0 | 22.41 Comm | 0.13219 | 0.13219 | 0.13219 | 0.0 | 5.59 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.03 Other | | 0.1773 | | | 7.49 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: 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 = 230 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58243 -1593.1132 -1593.1132 -1168.7396 3507.2416 -3899.4762 -3113.9842 -1593.1132 0 58300 -1593.1207 -1593.1207 12.787145 38.415319 -57.496805 57.44292 -1593.1207 0 58400 -1593.121 -1593.121 -5.266844 -7.6892583 -10.638991 2.5277167 -1593.121 0 58500 -1593.121 -1593.121 -0.42449641 -0.22161275 3.6422638 -4.6941403 -1593.121 0 58600 -1593.121 -1593.121 -2.5389689 -6.781458 -2.2518817 1.4164331 -1593.121 0 58700 -1593.121 -1593.121 -0.017892297 0.12041434 -0.24330528 0.069214045 -1593.121 0 58800 -1593.121 -1593.121 -0.084441596 -0.14081644 0.10519532 -0.21770367 -1593.121 0 58900 -1593.121 -1593.121 -0.066993321 0.056838846 -0.069189597 -0.18862921 -1593.121 0 58914 -1593.121 -1593.121 0.060750728 -0.01570553 0.11274019 0.085217522 -1593.121 0 Loop time of 2.36853 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 = -1593.11320789 -1593.12098691 -1593.12098691 Force two-norm initial, final = 7.08954 0.000172579 Force max component initial, final = 4.47838 0.000129494 Final line search alpha, max atom move = 1 0.000129494 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6603 | 1.6603 | 1.6603 | 0.0 | 70.10 Neigh | 0.47039 | 0.47039 | 0.47039 | 0.0 | 19.86 Comm | 0.045548 | 0.045548 | 0.045548 | 0.0 | 1.92 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.03 Other | | 0.1913 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 58914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58914 -1593.0587 -1593.0587 267.3107 3934.7117 -3836.3308 703.55119 -1593.0587 0 59000 -1593.0603 -1593.0603 -16.547551 -19.279459 -13.940677 -16.422518 -1593.0603 0 59100 -1593.0603 -1593.0603 0.17055927 0.058892796 0.21300751 0.23977752 -1593.0603 0 59200 -1593.0603 -1593.0603 0.1357709 0.35817023 -0.078155866 0.12729833 -1593.0603 0 59300 -1593.0603 -1593.0603 0.027844427 0.16348686 -0.042227642 -0.037725938 -1593.0603 0 59400 -1593.0603 -1593.0603 0.0026823242 0.0039927582 0.0017915809 0.0022626335 -1593.0603 0 59500 -1593.0603 -1593.0603 9.593893e-06 2.3445863e-05 -2.0155301e-05 2.5491117e-05 -1593.0603 0 59600 -1593.0603 -1593.0603 -5.005005e-07 -5.9713994e-07 -9.4998856e-07 4.5626981e-08 -1593.0603 0 59700 -1593.0603 -1593.0603 -8.5533028e-09 -1.1296774e-08 2.476674e-10 -1.4610802e-08 -1593.0603 0 59742 -1593.0603 -1593.0603 3.0236021e-08 2.8032507e-08 -6.7385149e-09 6.941407e-08 -1593.0603 0 Loop time of 2.65738 on 1 procs for 828 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 = -1593.05873892 -1593.06026412 -1593.06026412 Force two-norm initial, final = 6.36687 8.86529e-11 Force max component initial, final = 4.51836 7.97099e-11 Final line search alpha, max atom move = 1 7.97099e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1553 | 2.1553 | 2.1553 | 0.0 | 81.11 Neigh | 0.21548 | 0.21548 | 0.21548 | 0.0 | 8.11 Comm | 0.0965 | 0.0965 | 0.0965 | 0.0 | 3.63 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.03 Other | | 0.189 | | | 7.11 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: 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 = 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 : 59742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59742 -1592.5445 -1592.5445 2202.1861 4104.1586 -3409.1932 5911.5929 -1592.5445 0 59800 -1592.5669 -1592.5669 216.72963 327.42504 92.188139 230.5757 -1592.5669 0 59900 -1592.5675 -1592.5675 34.861209 12.80245 49.240199 42.540979 -1592.5675 0 60000 -1592.5675 -1592.5675 -7.0605144 -5.3101262 -16.59994 0.72852331 -1592.5675 0 60100 -1592.5675 -1592.5675 1.2753146 4.5367899 -5.2746984 4.5638523 -1592.5675 0 60200 -1592.5675 -1592.5675 -0.65042167 -1.3033751 -0.24682469 -0.40106519 -1592.5675 0 60300 -1592.5675 -1592.5675 -0.29544221 -0.13317076 0.20643379 -0.95958967 -1592.5675 0 60400 -1592.5675 -1592.5675 -0.20567166 0.44472268 -1.0587369 -0.0030008064 -1592.5675 0 60500 -1592.5675 -1592.5675 -0.24418248 -0.35022834 0.060843873 -0.44316296 -1592.5675 0 60582 -1592.5675 -1592.5675 0.048469895 0.03238207 0.027980202 0.085047414 -1592.5675 0 Loop time of 2.94137 on 1 procs for 840 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 = -1592.54445817 -1592.56753428 -1592.56753428 Force two-norm initial, final = 9.37803 0.000110031 Force max component initial, final = 6.78864 9.76587e-05 Final line search alpha, max atom move = 1 9.76587e-05 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2236 | 2.2236 | 2.2236 | 0.0 | 75.60 Neigh | 0.39988 | 0.39988 | 0.39988 | 0.0 | 13.60 Comm | 0.11042 | 0.11042 | 0.11042 | 0.0 | 3.75 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.03 Other | | 0.2063 | | | 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 = 200 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 : 60582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60582 -1591.5818 -1591.5818 4197.7778 3818.2312 -2714.2862 11489.388 -1591.5818 0 60600 -1591.6496 -1591.6496 -1487.5453 -237.13573 -854.84945 -3370.6508 -1591.6496 0 60700 -1591.6607 -1591.6607 -90.16377 109.06791 -268.80792 -110.75129 -1591.6607 0 60800 -1591.6608 -1591.6608 -0.86708161 2.0086909 -2.2689487 -2.3409871 -1591.6608 0 60900 -1591.6608 -1591.6608 6.0440486 -21.332947 16.184841 23.280252 -1591.6608 0 61000 -1591.6608 -1591.6608 1.4830423 2.1918959 0.39071849 1.8665124 -1591.6608 0 61100 -1591.6608 -1591.6608 0.04489928 0.32883703 0.37544201 -0.5695812 -1591.6608 0 61200 -1591.6608 -1591.6608 0.61570729 -0.022485434 1.0055564 0.86405086 -1591.6608 0 61300 -1591.6608 -1591.6608 0.51267109 0.59132224 0.55487661 0.39181441 -1591.6608 0 61400 -1591.6608 -1591.6608 -0.0090981334 0.028695218 -0.010259748 -0.045729871 -1591.6608 0 61500 -1591.6608 -1591.6608 -0.040769001 -0.048625769 -0.068521579 -0.0051596535 -1591.6608 0 61600 -1591.6608 -1591.6608 0.011696464 0.013959558 0.0041785895 0.016951245 -1591.6608 0 61700 -1591.6608 -1591.6608 -0.004899072 -0.0092527857 -0.043942238 0.038497808 -1591.6608 0 61800 -1591.6608 -1591.6608 8.0361006e-06 8.5839542e-06 5.4546959e-06 1.0069652e-05 -1591.6608 0 61845 -1591.6608 -1591.6608 -3.0149186e-07 -2.8401011e-07 1.3962827e-06 -2.0167482e-06 -1591.6608 0 Loop time of 4.34029 on 1 procs for 1263 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 = -1591.58184916 -1591.66078847 -1591.66078847 Force two-norm initial, final = 14.806 2.90157e-09 Force max component initial, final = 13.1965 2.31614e-09 Final line search alpha, max atom move = 1 2.31614e-09 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2914 | 3.2914 | 3.2914 | 0.0 | 75.83 Neigh | 0.62266 | 0.62266 | 0.62266 | 0.0 | 14.35 Comm | 0.1026 | 0.1026 | 0.1026 | 0.0 | 2.36 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.01 Modify | 0.0014374 | 0.0014374 | 0.0014374 | 0.0 | 0.03 Other | | 0.3219 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 221 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 : 61845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61845 -1590.3147 -1590.3147 5787.4233 3104.9672 -1931.493 16188.796 -1590.3147 0 61900 -1590.4557 -1590.4557 750.40139 1256.195 878.22132 116.78787 -1590.4557 0 62000 -1590.4599 -1590.4599 60.800753 2.0338057 -148.1137 328.48215 -1590.4599 0 62100 -1590.46 -1590.46 -4.9033728 18.269375 -13.359561 -19.619932 -1590.46 0 62200 -1590.46 -1590.46 -0.055974969 -7.0408385 2.577544 4.2953696 -1590.46 0 62300 -1590.46 -1590.46 0.32990835 -0.19955891 0.79059533 0.39868862 -1590.46 0 62400 -1590.46 -1590.46 -0.47066736 -1.1111483 -0.28751264 -0.013341127 -1590.46 0 62500 -1590.46 -1590.46 -0.21731171 -0.098963884 -0.80428006 0.25130882 -1590.46 0 62518 -1590.46 -1590.46 -0.086050712 -0.40294939 0.10238479 0.042412468 -1590.46 0 Loop time of 2.57239 on 1 procs for 673 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 = -1590.31468109 -1590.45999491 -1590.45999491 Force two-norm initial, final = 19.8624 0.00059343 Force max component initial, final = 18.6008 0.000463237 Final line search alpha, max atom move = 1 0.000463237 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8034 | 1.8034 | 1.8034 | 0.0 | 70.10 Neigh | 0.44336 | 0.44336 | 0.44336 | 0.0 | 17.24 Comm | 0.14413 | 0.14413 | 0.14413 | 0.0 | 5.60 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.03 Other | | 0.1806 | | | 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: 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 = 223 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62518 -1588.9314 -1588.9314 6575.2862 2156.5343 -1254.6192 18823.943 -1588.9314 0 62600 -1589.1172 -1589.1172 -55.606134 -120.84711 -82.201005 36.229713 -1589.1172 0 62700 -1589.1198 -1589.1198 -30.825692 -13.600512 -148.20427 69.327706 -1589.1198 0 62800 -1589.1199 -1589.1199 -17.332525 -1.0052857 -31.431208 -19.561081 -1589.1199 0 62900 -1589.1199 -1589.1199 17.830153 30.692652 6.5347923 16.263015 -1589.1199 0 63000 -1589.1199 -1589.1199 -2.0117399 -3.6297045 3.029564 -5.435079 -1589.1199 0 63100 -1589.1199 -1589.1199 0.60153374 2.8075944 2.8145232 -3.8175164 -1589.1199 0 63200 -1589.1199 -1589.1199 -0.0090105077 0.0020129209 -0.022120839 -0.0069236047 -1589.1199 0 63300 -1589.1199 -1589.1199 0.00031929752 -0.0001090277 0.00061980891 0.00044711135 -1589.1199 0 63400 -1589.1199 -1589.1199 0.0001503342 4.0505408e-05 -0.00012414234 0.00053463952 -1589.1199 0 63442 -1589.1199 -1589.1199 2.6709322e-05 5.2702769e-05 -3.8153516e-06 3.1240547e-05 -1589.1199 0 Loop time of 3.43225 on 1 procs for 924 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 = -1588.93144882 -1589.11987222 -1589.11987222 Force two-norm initial, final = 22.7481 7.08096e-08 Force max component initial, final = 21.6395 6.06279e-08 Final line search alpha, max atom move = 1 6.06279e-08 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4701 | 2.4701 | 2.4701 | 0.0 | 71.97 Neigh | 0.59693 | 0.59693 | 0.59693 | 0.0 | 17.39 Comm | 0.091383 | 0.091383 | 0.091383 | 0.0 | 2.66 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0048714 | 0.0048714 | 0.0048714 | 0.0 | 0.14 Other | | 0.2688 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 244 Dangerous builds = 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 : 63442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63442 -1587.5715 -1587.5715 6802.8326 1332.0244 -731.16646 19807.64 -1587.5715 0 63500 -1587.766 -1587.766 -2808.1803 -1550.9292 -3936.276 -2937.3356 -1587.766 0 63600 -1587.7717 -1587.7717 -179.63571 -258.17771 -273.32555 -7.4038712 -1587.7717 0 63700 -1587.7719 -1587.7719 -46.605589 -64.395026 -54.315603 -21.106139 -1587.7719 0 63800 -1587.7719 -1587.7719 -32.884096 -26.147601 -35.593951 -36.910735 -1587.7719 0 63900 -1587.7719 -1587.7719 1.262284 1.3388437 0.47333917 1.974669 -1587.7719 0 64000 -1587.7719 -1587.7719 -0.62504046 -1.0479641 -0.71788447 -0.1092728 -1587.7719 0 64100 -1587.7719 -1587.7719 -0.0073548274 0.010357763 -0.029163223 -0.0032590223 -1587.7719 0 64200 -1587.7719 -1587.7719 -7.100095e-05 0.0013299732 -0.00038426442 -0.0011587116 -1587.7719 0 64300 -1587.7719 -1587.7719 -8.9895735e-08 -8.5199571e-07 -4.6028901e-07 1.0425975e-06 -1587.7719 0 64384 -1587.7719 -1587.7719 -5.677297e-08 -3.2528126e-08 2.1850109e-08 -1.5964089e-07 -1587.7719 0 Loop time of 3.38318 on 1 procs for 942 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 = -1587.57151556 -1587.77188412 -1587.77188412 Force two-norm initial, final = 23.7829 1.91917e-10 Force max component initial, final = 22.7839 1.83613e-10 Final line search alpha, max atom move = 1 1.83613e-10 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3949 | 2.3949 | 2.3949 | 0.0 | 70.79 Neigh | 0.61102 | 0.61102 | 0.61102 | 0.0 | 18.06 Comm | 0.11399 | 0.11399 | 0.11399 | 0.0 | 3.37 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.03 Other | | 0.2621 | | | 7.75 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 255 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64384 -1586.315 -1586.315 6365.5631 376.56022 -407.56099 19127.69 -1586.315 0 64400 -1586.4741 -1586.4741 -239.15607 -190.3494 -49.981365 -477.13745 -1586.4741 0 64500 -1586.499 -1586.499 167.10277 688.68781 -219.66178 32.282303 -1586.499 0 64600 -1586.4995 -1586.4995 7.1056374 -2.8128308 19.79824 4.3315031 -1586.4995 0 64700 -1586.4995 -1586.4995 1.2002115 -4.0538609 5.3390759 2.3154195 -1586.4995 0 64800 -1586.4996 -1586.4996 -9.3840191 -6.4737562 3.2318294 -24.910131 -1586.4996 0 64900 -1586.4996 -1586.4996 -0.022829443 -0.037602011 0.11090277 -0.14178909 -1586.4996 0 65000 -1586.4996 -1586.4996 -0.021342212 -0.040451214 -0.053157018 0.029581596 -1586.4996 0 65100 -1586.4996 -1586.4996 0.00023458338 -0.00027441701 0.00042438794 0.00055377921 -1586.4996 0 65200 -1586.4996 -1586.4996 2.6542955e-05 3.4529371e-05 -8.1747466e-06 5.327424e-05 -1586.4996 0 65228 -1586.4996 -1586.4996 -4.8763064e-09 1.105738e-07 6.4628059e-08 -1.8983078e-07 -1586.4996 0 Loop time of 3.15051 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 = -1586.31497795 -1586.49955582 -1586.49955582 Force two-norm initial, final = 22.9083 3.81587e-10 Force max component initial, final = 22.016 2.18482e-10 Final line search alpha, max atom move = 1 2.18482e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0746 | 2.0746 | 2.0746 | 0.0 | 65.85 Neigh | 0.64685 | 0.64685 | 0.64685 | 0.0 | 20.53 Comm | 0.092413 | 0.092413 | 0.092413 | 0.0 | 2.93 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.03 Other | | 0.3354 | | | 10.65 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: 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 = 275 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 : 65228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65228 -1585.1906 -1585.1906 5860.5168 -39.630078 -187.12025 17808.301 -1585.1906 0 65300 -1585.346 -1585.346 -547.38375 102.05311 273.00127 -2017.2056 -1585.346 0 65400 -1585.3485 -1585.3485 -6.2996621 -19.197944 7.3198026 -7.0208444 -1585.3485 0 65500 -1585.3485 -1585.3485 -0.66497862 0.85547829 0.86914319 -3.7195573 -1585.3485 0 65600 -1585.3485 -1585.3485 -2.7634847 -2.7236494 -3.4052042 -2.1616004 -1585.3485 0 65700 -1585.3485 -1585.3485 1.4411713 4.6477391 0.50526853 -0.82949371 -1585.3485 0 65800 -1585.3485 -1585.3485 -3.5586892 -1.779651 -3.7200573 -5.1763592 -1585.3485 0 65900 -1585.3485 -1585.3485 0.12213525 -0.042111527 0.025757193 0.38276009 -1585.3485 0 66000 -1585.3485 -1585.3485 0.032183714 0.016835318 0.053839448 0.025876374 -1585.3485 0 66100 -1585.3485 -1585.3485 0.0045893551 0.0024723539 0.0051294895 0.0061662221 -1585.3485 0 66200 -1585.3485 -1585.3485 6.8154257e-06 1.360814e-05 2.6715817e-06 4.1665556e-06 -1585.3485 0 66241 -1585.3485 -1585.3485 -1.6440493e-05 -4.3242107e-06 -2.4145355e-05 -2.0851912e-05 -1585.3485 0 Loop time of 3.60731 on 1 procs for 1013 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 = -1585.19060586 -1585.34850642 -1585.34850642 Force two-norm initial, final = 21.303 3.7684e-08 Force max component initial, final = 20.5103 2.78238e-08 Final line search alpha, max atom move = 1 2.78238e-08 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5612 | 2.5612 | 2.5612 | 0.0 | 71.00 Neigh | 0.58285 | 0.58285 | 0.58285 | 0.0 | 16.16 Comm | 0.10634 | 0.10634 | 0.10634 | 0.0 | 2.95 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.03 Other | | 0.3556 | | | 9.86 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: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 247 Dangerous builds = 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 : 66241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66241 -1584.2113 -1584.2113 5220.8129 -350.77518 -66.086135 16079.3 -1584.2113 0 66300 -1584.3352 -1584.3352 -66.438362 80.348206 -227.64776 -52.01553 -1584.3352 0 66400 -1584.3383 -1584.3383 -155.10579 -231.29048 -472.52018 238.49328 -1584.3383 0 66500 -1584.3384 -1584.3384 -26.026331 19.825131 -19.956301 -77.947822 -1584.3384 0 66600 -1584.3385 -1584.3385 1.2779066 9.3522452 1.57873 -7.0972553 -1584.3385 0 66700 -1584.3385 -1584.3385 -5.8161645 0.18230598 -15.773533 -1.8572664 -1584.3385 0 66800 -1584.3385 -1584.3385 1.1683061 2.46101 1.5950163 -0.55110791 -1584.3385 0 66900 -1584.3385 -1584.3385 0.32434319 -1.0854197 0.86619769 1.1922516 -1584.3385 0 67000 -1584.3385 -1584.3385 0.027643151 0.073771117 -0.016728318 0.025886653 -1584.3385 0 67100 -1584.3385 -1584.3385 0.0019173528 0.0032014515 0.0010873172 0.0014632896 -1584.3385 0 67200 -1584.3385 -1584.3385 9.1752326e-05 -0.00010398717 0.00036381131 1.5432838e-05 -1584.3385 0 67300 -1584.3385 -1584.3385 2.5523911e-08 -1.7083233e-07 1.1392165e-06 -8.9181246e-07 -1584.3385 0 67315 -1584.3385 -1584.3385 -8.1571499e-07 2.4302563e-07 -5.7455257e-06 3.0553551e-06 -1584.3385 0 Loop time of 3.72153 on 1 procs for 1074 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 = -1584.21129931 -1584.33845737 -1584.33845737 Force two-norm initial, final = 19.2174 7.57448e-09 Force max component initial, final = 18.5301 6.62458e-09 Final line search alpha, max atom move = 1 6.62458e-09 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7611 | 2.7611 | 2.7611 | 0.0 | 74.19 Neigh | 0.51821 | 0.51821 | 0.51821 | 0.0 | 13.92 Comm | 0.17666 | 0.17666 | 0.17666 | 0.0 | 4.75 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.013362 | 0.013362 | 0.013362 | 0.0 | 0.36 Other | | 0.252 | | | 6.77 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: 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 = 258 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 : 67315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67315 -1583.3766 -1583.3766 4453.7077 -551.16939 -9.1975437 13921.49 -1583.3766 0 67400 -1583.4718 -1583.4718 4.5690867 52.366988 7.125907 -45.785635 -1583.4718 0 67500 -1583.473 -1583.473 -8.0590298 -57.881775 13.610368 20.094317 -1583.473 0 67600 -1583.4731 -1583.4731 -2.8505202 9.7879688 -20.993331 2.6538021 -1583.4731 0 67700 -1583.4731 -1583.4731 0.62334248 0.31091035 0.92443124 0.63468584 -1583.4731 0 67800 -1583.4731 -1583.4731 0.0024476843 0.024207211 0.0057744831 -0.022638641 -1583.4731 0 67900 -1583.4731 -1583.4731 0.00019239886 0.0060429082 -0.005826814 0.00036110234 -1583.4731 0 68000 -1583.4731 -1583.4731 3.5857732e-05 5.8646916e-05 3.385922e-05 1.5067061e-05 -1583.4731 0 68100 -1583.4731 -1583.4731 3.9986069e-09 -8.5866343e-08 9.0555865e-08 7.3062984e-09 -1583.4731 0 68109 -1583.4731 -1583.4731 -7.0800122e-09 5.3346637e-09 8.0170418e-09 -3.4591742e-08 -1583.4731 0 Loop time of 3.03093 on 1 procs for 794 steps with 116 atoms 48.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1583.37662026 -1583.47310592 -1583.47310592 Force two-norm initial, final = 16.6448 4.77632e-11 Force max component initial, final = 16.0524 3.98865e-11 Final line search alpha, max atom move = 1 3.98865e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1887 | 2.1887 | 2.1887 | 0.0 | 72.21 Neigh | 0.45149 | 0.45149 | 0.45149 | 0.0 | 14.90 Comm | 0.12371 | 0.12371 | 0.12371 | 0.0 | 4.08 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.03 Other | | 0.2659 | | | 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: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 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 : 68109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68109 -1582.6778 -1582.6778 3700.7183 -671.74641 25.09007 11748.811 -1582.6778 0 68200 -1582.7466 -1582.7466 51.528776 342.52997 -631.49424 443.55059 -1582.7466 0 68300 -1582.7474 -1582.7474 10.658464 -6.2418074 0.99181203 37.225387 -1582.7474 0 68400 -1582.7474 -1582.7474 3.3260431 0.68125024 6.2705132 3.026366 -1582.7474 0 68500 -1582.7474 -1582.7474 -0.16971569 -0.1376813 -0.77744355 0.40597777 -1582.7474 0 68600 -1582.7474 -1582.7474 0.27127743 -0.68591996 0.50298255 0.9967697 -1582.7474 0 68700 -1582.7474 -1582.7474 -0.037816086 0.50858628 -0.47439763 -0.1476369 -1582.7474 0 68800 -1582.7474 -1582.7474 0.031857222 0.34026476 -0.31855664 0.073863549 -1582.7474 0 68898 -1582.7474 -1582.7474 0.027361677 0.063275652 0.02194015 -0.0031307723 -1582.7474 0 Loop time of 2.78041 on 1 procs for 789 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 = -1582.67776625 -1582.74741033 -1582.74741033 Force two-norm initial, final = 14.0563 8.99509e-05 Force max component initial, final = 13.5539 7.30326e-05 Final line search alpha, max atom move = 1 7.30326e-05 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8937 | 1.8937 | 1.8937 | 0.0 | 68.11 Neigh | 0.42637 | 0.42637 | 0.42637 | 0.0 | 15.33 Comm | 0.12549 | 0.12549 | 0.12549 | 0.0 | 4.51 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.03 Other | | 0.3338 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 218 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68898 -1582.1072 -1582.1072 2979.2279 -710.6957 11.525044 9636.8544 -1582.1072 0 68900 -1582.1104 -1582.1104 258.27265 1116.2629 1042.4761 -1383.921 -1582.1104 0 69000 -1582.1537 -1582.1537 153.38703 408.77467 -188.9969 240.38333 -1582.1537 0 69100 -1582.1546 -1582.1546 1.0726794 -14.9292 9.2845381 8.8627 -1582.1546 0 69200 -1582.1546 -1582.1546 -6.2525416 -8.2199618 -7.7397748 -2.7978882 -1582.1546 0 69300 -1582.1546 -1582.1546 1.01011 0.024810818 0.76733644 2.2381827 -1582.1546 0 69400 -1582.1546 -1582.1546 0.13238681 0.14055407 -0.097016598 0.35362295 -1582.1546 0 69500 -1582.1546 -1582.1546 0.29691618 0.55490281 0.09331819 0.24252753 -1582.1546 0 69600 -1582.1546 -1582.1546 0.31852448 0.31213935 0.31165187 0.33178222 -1582.1546 0 69648 -1582.1546 -1582.1546 -0.068165765 -0.19334339 0.1817173 -0.1928712 -1582.1546 0 Loop time of 2.7107 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 = -1582.10716429 -1582.1546232 -1582.1546232 Force two-norm initial, final = 11.5389 0.000389991 Force max component initial, final = 11.1223 0.000223234 Final line search alpha, max atom move = 1 0.000223234 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8495 | 1.8495 | 1.8495 | 0.0 | 68.23 Neigh | 0.43399 | 0.43399 | 0.43399 | 0.0 | 16.01 Comm | 0.1166 | 0.1166 | 0.1166 | 0.0 | 4.30 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.03 Other | | 0.3095 | | | 11.42 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: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 202 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 : 69648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69648 -1581.6579 -1581.6579 2339.049 -627.3271 35.201065 7609.2731 -1581.6579 0 69700 -1581.6866 -1581.6866 84.196371 -52.947415 435.66405 -130.12752 -1581.6866 0 69800 -1581.6879 -1581.6879 70.222798 81.828627 33.847011 94.992757 -1581.6879 0 69900 -1581.6879 -1581.6879 -1.5066205 -1.5225711 -2.7348222 -0.26246816 -1581.6879 0 70000 -1581.6879 -1581.6879 -0.64425162 -0.81368181 -0.733507 -0.38556606 -1581.6879 0 70100 -1581.6879 -1581.6879 0.70429909 0.025242898 0.88925618 1.1983982 -1581.6879 0 70200 -1581.6879 -1581.6879 -0.2875323 -0.52389327 -0.049313734 -0.28938989 -1581.6879 0 70300 -1581.6879 -1581.6879 -0.043313683 -0.025326802 -0.067341058 -0.03727319 -1581.6879 0 70400 -1581.6879 -1581.6879 -0.056744319 -0.092046453 -0.043292396 -0.034894107 -1581.6879 0 70423 -1581.6879 -1581.6879 0.00859257 0.00080879411 -0.034894239 0.059863155 -1581.6879 0 Loop time of 2.77285 on 1 procs for 775 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 = -1581.65794853 -1581.68794752 -1581.68794752 Force two-norm initial, final = 9.11524 8.06289e-05 Force max component initial, final = 8.78535 6.91158e-05 Final line search alpha, max atom move = 1 6.91158e-05 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0121 | 2.0121 | 2.0121 | 0.0 | 72.56 Neigh | 0.41633 | 0.41633 | 0.41633 | 0.0 | 15.01 Comm | 0.10475 | 0.10475 | 0.10475 | 0.0 | 3.78 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.03 Other | | 0.2386 | | | 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 70423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70423 -1581.3231 -1581.3231 1747.9018 -458.50822 28.335702 5673.8779 -1581.3231 0 70500 -1581.3397 -1581.3397 -16.814587 85.176421 -117.47809 -18.142091 -1581.3397 0 70600 -1581.34 -1581.34 -1.4430112 3.1781492 4.2290564 -11.736239 -1581.34 0 70700 -1581.34 -1581.34 0.29094749 1.8753989 5.6999907 -6.7025472 -1581.34 0 70800 -1581.34 -1581.34 0.67789394 0.56938888 1.7813211 -0.31702819 -1581.34 0 70900 -1581.34 -1581.34 0.025348858 0.052586797 0.053188129 -0.029728352 -1581.34 0 71000 -1581.34 -1581.34 0.096352136 0.098049465 -0.072047071 0.26305402 -1581.34 0 71003 -1581.34 -1581.34 -0.10052968 -0.33075365 -0.20986546 0.23903009 -1581.34 0 Loop time of 2.02351 on 1 procs for 580 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 = -1581.32311938 -1581.340007 -1581.340007 Force two-norm initial, final = 6.79414 0.0006188 Force max component initial, final = 6.55273 0.000382077 Final line search alpha, max atom move = 1 0.000382077 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4329 | 1.4329 | 1.4329 | 0.0 | 70.81 Neigh | 0.3552 | 0.3552 | 0.3552 | 0.0 | 17.55 Comm | 0.066803 | 0.066803 | 0.066803 | 0.0 | 3.30 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.03 Other | | 0.1677 | | | 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: 59366 ave 59366 max 59366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59366 Ave neighs/atom = 511.776 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 : 71003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71003 -1581.0985 -1581.0985 1120.5929 -370.718 31.282089 3701.2146 -1581.0985 0 71100 -1581.106 -1581.106 2.7539961 -12.598477 -3.3834748 24.24394 -1581.106 0 71200 -1581.106 -1581.106 -0.7742542 -0.34074045 0.27882374 -2.2608459 -1581.106 0 71300 -1581.106 -1581.106 0.15648012 -1.3981251 2.7719999 -0.90443449 -1581.106 0 71400 -1581.106 -1581.106 -0.25277113 0.11191553 -0.32836827 -0.54186064 -1581.106 0 71500 -1581.106 -1581.106 -0.015430246 -0.022379338 -0.017707928 -0.0062034721 -1581.106 0 71600 -1581.106 -1581.106 -4.6740627e-05 -5.050439e-05 -6.1747029e-05 -2.7970462e-05 -1581.106 0 71642 -1581.106 -1581.106 -3.0406979e-07 1.8948684e-07 -5.5662858e-07 -5.4506763e-07 -1581.106 0 Loop time of 2.17688 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 = -1581.09849324 -1581.1060457 -1581.1060457 Force two-norm initial, final = 4.44556 1.5672e-09 Force max component initial, final = 4.27546 6.43075e-10 Final line search alpha, max atom move = 1 6.43075e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6555 | 1.6555 | 1.6555 | 0.0 | 76.05 Neigh | 0.25176 | 0.25176 | 0.25176 | 0.0 | 11.56 Comm | 0.071678 | 0.071678 | 0.071678 | 0.0 | 3.29 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.03 Other | | 0.1971 | | | 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: 59391 ave 59391 max 59391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59391 Ave neighs/atom = 511.991 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 : 71642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71642 -1580.9805 -1580.9805 598.4232 -192.49942 13.166016 1974.603 -1580.9805 0 71700 -1580.9826 -1580.9826 24.966624 85.416973 16.677572 -27.194672 -1580.9826 0 71800 -1580.9827 -1580.9827 2.4708278 3.9749773 3.6232522 -0.18574599 -1580.9827 0 71900 -1580.9827 -1580.9827 -0.72757845 -2.0836278 1.7788758 -1.8779833 -1580.9827 0 72000 -1580.9827 -1580.9827 0.0063189051 -0.75125432 -0.15563195 0.92584298 -1580.9827 0 72066 -1580.9827 -1580.9827 -0.24626909 0.27822939 -0.62371091 -0.39332574 -1580.9827 0 Loop time of 1.53671 on 1 procs for 424 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 = -1580.98054687 -1580.98268343 -1580.98268343 Force two-norm initial, final = 2.36866 0.000984213 Force max component initial, final = 2.2813 0.000720638 Final line search alpha, max atom move = 1 0.000720638 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1 | 1.1 | 1.1 | 0.0 | 71.58 Neigh | 0.24006 | 0.24006 | 0.24006 | 0.0 | 15.62 Comm | 0.064667 | 0.064667 | 0.064667 | 0.0 | 4.21 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.01666 | 0.01666 | 0.01666 | 0.0 | 1.08 Other | | 0.1152 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59359 ave 59359 max 59359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59359 Ave neighs/atom = 511.716 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 : 72066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72066 -1580.9675 -1580.9675 74.60653 47.396187 -68.701847 245.12525 -1580.9675 0 72100 -1580.9675 -1580.9675 -8.8719778 16.943875 -55.928006 12.368197 -1580.9675 0 72200 -1580.9675 -1580.9675 -0.12414305 -1.2961542 0.79428049 0.12944459 -1580.9675 0 72300 -1580.9675 -1580.9675 -0.013561614 -0.1685057 0.1151359 0.012684963 -1580.9675 0 72400 -1580.9675 -1580.9675 0.062781945 -0.008798663 0.12081678 0.076327718 -1580.9675 0 72426 -1580.9675 -1580.9675 -0.0085449834 0.058205449 0.032828382 -0.11666878 -1580.9675 0 Loop time of 1.19008 on 1 procs for 360 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 = -1580.96746205 -1580.96749545 -1580.96749545 Force two-norm initial, final = 0.308125 0.000155877 Force max component initial, final = 0.283221 0.000134801 Final line search alpha, max atom move = 1 0.000134801 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91215 | 0.91215 | 0.91215 | 0.0 | 76.65 Neigh | 0.10686 | 0.10686 | 0.10686 | 0.0 | 8.98 Comm | 0.07068 | 0.07068 | 0.07068 | 0.0 | 5.94 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.04 Other | | 0.09981 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59383 ave 59383 max 59383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59383 Ave neighs/atom = 511.922 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72426 -1581.0583 -1581.0583 -443.91831 126.11061 -7.0011159 -1450.8644 -1581.0583 0 72500 -1581.0594 -1581.0594 -14.600476 -26.392759 -2.5754661 -14.833202 -1581.0594 0 72600 -1581.0594 -1581.0594 1.7749493 1.6212979 3.4849937 0.21855642 -1581.0594 0 72700 -1581.0594 -1581.0594 1.3851565 1.1658352 1.0566042 1.93303 -1581.0594 0 72800 -1581.0594 -1581.0594 -0.013151118 -0.00079850008 0.0098973179 -0.048552173 -1581.0594 0 72900 -1581.0594 -1581.0594 -0.064826624 -0.093789427 -0.016925285 -0.083765159 -1581.0594 0 73000 -1581.0594 -1581.0594 -0.00085090247 0.00039577182 -0.0026788717 -0.00026960751 -1581.0594 0 73100 -1581.0594 -1581.0594 -8.5262759e-05 -0.00021325495 5.0877638e-06 -4.7621092e-05 -1581.0594 0 73200 -1581.0594 -1581.0594 -4.5392243e-07 -3.9350412e-07 3.3007256e-07 -1.2983357e-06 -1581.0594 0 73300 -1581.0594 -1581.0594 8.6408846e-10 2.0247389e-08 -3.4836709e-09 -1.4171453e-08 -1581.0594 0 73348 -1581.0594 -1581.0594 -6.490082e-08 7.1003531e-09 -4.8885169e-08 -1.5291764e-07 -1581.0594 0 Loop time of 3.00322 on 1 procs for 922 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 = -1581.05825405 -1581.05943735 -1581.05943735 Force two-norm initial, final = 1.73783 1.94748e-10 Force max component initial, final = 1.67637 1.76685e-10 Final line search alpha, max atom move = 1 1.76685e-10 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3566 | 2.3566 | 2.3566 | 0.0 | 78.47 Neigh | 0.21682 | 0.21682 | 0.21682 | 0.0 | 7.22 Comm | 0.14537 | 0.14537 | 0.14537 | 0.0 | 4.84 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.013254 | 0.013254 | 0.013254 | 0.0 | 0.44 Other | | 0.2709 | | | 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: 59375 ave 59375 max 59375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59375 Ave neighs/atom = 511.853 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 : 73348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73348 -1581.2551 -1581.2551 -966.04196 235.89327 -53.250318 -3080.7688 -1581.2551 0 73400 -1581.2604 -1581.2604 -84.040539 -325.68812 125.31979 -51.753282 -1581.2604 0 73500 -1581.2606 -1581.2606 1.689955 5.4030337 2.1289593 -2.4621279 -1581.2606 0 73600 -1581.2606 -1581.2606 0.73022607 -0.58204928 0.034103233 2.7386243 -1581.2606 0 73700 -1581.2606 -1581.2606 -0.67870674 0.79245389 -0.53165535 -2.2969188 -1581.2606 0 73800 -1581.2606 -1581.2606 0.16606891 0.28011574 0.29887931 -0.080788316 -1581.2606 0 73900 -1581.2606 -1581.2606 1.1194364 1.8905682 0.045086862 1.4226542 -1581.2606 0 74000 -1581.2606 -1581.2606 -0.016709798 -0.22105238 -0.0013215903 0.17224457 -1581.2606 0 74100 -1581.2606 -1581.2606 0.18836371 0.16701853 0.27529184 0.12278075 -1581.2606 0 74200 -1581.2606 -1581.2606 0.00089735949 0.0013060556 0.00065267774 0.00073334509 -1581.2606 0 74300 -1581.2606 -1581.2606 2.1145143e-05 7.9372282e-06 -2.2949162e-05 7.8447362e-05 -1581.2606 0 74400 -1581.2606 -1581.2606 6.0403273e-07 1.9000191e-06 -6.7249643e-06 6.6370434e-06 -1581.2606 0 74464 -1581.2606 -1581.2606 -3.5095116e-07 -7.0562012e-07 2.904179e-07 -6.3765126e-07 -1581.2606 0 Loop time of 3.53934 on 1 procs for 1116 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 = -1581.25508982 -1581.26061348 -1581.26061348 Force two-norm initial, final = 3.69022 1.1697e-09 Force max component initial, final = 3.55938 8.15128e-10 Final line search alpha, max atom move = 1 8.15128e-10 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8365 | 2.8365 | 2.8365 | 0.0 | 80.14 Neigh | 0.26489 | 0.26489 | 0.26489 | 0.0 | 7.48 Comm | 0.125 | 0.125 | 0.125 | 0.0 | 3.53 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.01 Modify | 0.0011749 | 0.0011749 | 0.0011749 | 0.0 | 0.03 Other | | 0.3115 | | | 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: 59408 ave 59408 max 59408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59408 Ave neighs/atom = 512.138 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 : 74464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74464 -1581.562 -1581.562 -1452.564 403.63643 -51.821763 -4709.5067 -1581.562 0 74500 -1581.5742 -1581.5742 105.65423 58.658399 53.342597 204.96168 -1581.5742 0 74600 -1581.5751 -1581.5751 32.792685 33.958312 57.903306 6.516437 -1581.5751 0 74700 -1581.5751 -1581.5751 1.571915 1.5003608 0.66533438 2.55005 -1581.5751 0 74800 -1581.5751 -1581.5751 -5.2633667 -4.8114501 -5.384573 -5.5940769 -1581.5751 0 74900 -1581.5751 -1581.5751 0.093794937 0.075241719 0.95700913 -0.75086604 -1581.5751 0 75000 -1581.5751 -1581.5751 -0.020428045 -0.038407915 -0.059545126 0.036668905 -1581.5751 0 75100 -1581.5751 -1581.5751 0.038484947 0.028013571 0.076340508 0.011100763 -1581.5751 0 75200 -1581.5751 -1581.5751 2.9681259e-05 0.00019921956 0.00028962473 -0.0003998005 -1581.5751 0 75300 -1581.5751 -1581.5751 -1.4446272e-06 -7.0236345e-07 -2.5953601e-06 -1.036158e-06 -1581.5751 0 75387 -1581.5751 -1581.5751 3.5377051e-09 5.6661112e-09 4.2653868e-09 6.8161717e-10 -1581.5751 0 Loop time of 3.1849 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 = -1581.56200795 -1581.57509991 -1581.57509991 Force two-norm initial, final = 5.64355 1.02459e-10 Force max component initial, final = 5.44044 2.67499e-11 Final line search alpha, max atom move = 1 2.67499e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3082 | 2.3082 | 2.3082 | 0.0 | 72.47 Neigh | 0.44905 | 0.44905 | 0.44905 | 0.0 | 14.10 Comm | 0.12561 | 0.12561 | 0.12561 | 0.0 | 3.94 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.03 Other | | 0.3008 | | | 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: 59360 ave 59360 max 59360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59360 Ave neighs/atom = 511.724 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 : 75387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75387 -1581.9827 -1581.9827 -1971.4993 477.08078 -37.085266 -6354.4934 -1581.9827 0 75400 -1582.0018 -1582.0018 -322.49866 -280.47256 -296.66262 -390.36081 -1582.0018 0 75500 -1582.0066 -1582.0066 -184.68966 -85.333469 -95.393186 -373.34233 -1582.0066 0 75600 -1582.0068 -1582.0068 2.8143818 7.6636894 -11.48614 12.265596 -1582.0068 0 75700 -1582.0068 -1582.0068 0.22887598 -7.4849136 7.172218 0.99932361 -1582.0068 0 75800 -1582.0068 -1582.0068 -0.49085164 -0.76766858 -0.68683379 -0.01805256 -1582.0068 0 75900 -1582.0068 -1582.0068 -0.15108153 -0.12712738 -0.073782225 -0.25233499 -1582.0068 0 76000 -1582.0068 -1582.0068 -0.032643947 -0.0082461544 0.0092927991 -0.098978485 -1582.0068 0 76100 -1582.0068 -1582.0068 0.13013828 0.25755904 -0.088317778 0.22117359 -1582.0068 0 76200 -1582.0068 -1582.0068 0.016857258 0.01431672 0.01622364 0.020031415 -1582.0068 0 76295 -1582.0068 -1582.0068 -7.4546263e-06 4.6602275e-05 -4.5088471e-05 -2.3877682e-05 -1582.0068 0 Loop time of 3.1016 on 1 procs for 908 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 = -1581.98269993 -1582.00678564 -1582.00678564 Force two-norm initial, final = 7.60593 8.66887e-08 Force max component initial, final = 7.33926 5.38084e-08 Final line search alpha, max atom move = 1 5.38084e-08 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2696 | 2.2696 | 2.2696 | 0.0 | 73.17 Neigh | 0.46186 | 0.46186 | 0.46186 | 0.0 | 14.89 Comm | 0.10529 | 0.10529 | 0.10529 | 0.0 | 3.39 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.03 Other | | 0.2636 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59384 ave 59384 max 59384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59384 Ave neighs/atom = 511.931 Neighbor list builds = 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 : 76295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76295 -1582.5232 -1582.5232 -2449.7517 575.89811 3.9382184 -7929.0913 -1582.5232 0 76300 -1582.5473 -1582.5473 -3469.9333 -1976.5905 -2038.6027 -6394.6068 -1582.5473 0 76400 -1582.5614 -1582.5614 -9.7773978 164.28968 343.03297 -536.65484 -1582.5614 0 76500 -1582.5616 -1582.5616 -29.198456 -15.202697 -1.3256374 -71.067033 -1582.5616 0 76600 -1582.5616 -1582.5616 2.8415731 3.1733572 1.5618632 3.7894988 -1582.5616 0 76700 -1582.5616 -1582.5616 1.997982 3.6818034 0.63634856 1.6757941 -1582.5616 0 76800 -1582.5616 -1582.5616 0.5930594 0.73427887 0.6162043 0.42869503 -1582.5616 0 76900 -1582.5616 -1582.5616 0.037149991 0.06877327 -0.070385463 0.11306217 -1582.5616 0 77000 -1582.5616 -1582.5616 -0.00013752529 -0.0001616436 -0.00023257886 -1.8353396e-05 -1582.5616 0 77100 -1582.5616 -1582.5616 6.9395258e-06 1.7795466e-05 1.3018053e-05 -9.9949422e-06 -1582.5616 0 77176 -1582.5616 -1582.5616 -6.5371917e-07 -2.2802465e-07 -8.729213e-07 -8.6021156e-07 -1582.5616 0 Loop time of 3.0581 on 1 procs for 881 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 = -1582.52322186 -1582.56161104 -1582.56161104 Force two-norm initial, final = 9.49122 1.44411e-09 Force max component initial, final = 9.15538 1.00762e-09 Final line search alpha, max atom move = 1 1.00762e-09 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3806 | 2.3806 | 2.3806 | 0.0 | 77.84 Neigh | 0.33877 | 0.33877 | 0.33877 | 0.0 | 11.08 Comm | 0.082088 | 0.082088 | 0.082088 | 0.0 | 2.68 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.03 Other | | 0.2555 | | | 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: 59368 ave 59368 max 59368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59368 Ave neighs/atom = 511.793 Neighbor list builds = 204 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 : 77176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77176 -1583.1911 -1583.1911 -2989.5781 577.4069 -43.932656 -9502.2085 -1583.1911 0 77200 -1583.2412 -1583.2412 111.69789 -169.60477 -909.7241 1414.4225 -1583.2412 0 77300 -1583.2472 -1583.2472 9.6359801 26.272162 -14.858498 17.494276 -1583.2472 0 77400 -1583.2475 -1583.2475 5.0579757 -111.06207 103.76969 22.46631 -1583.2475 0 77500 -1583.2475 -1583.2475 -0.13605221 -15.669208 15.811902 -0.55085094 -1583.2475 0 77600 -1583.2475 -1583.2475 0.95777165 0.46714466 0.58746846 1.8187018 -1583.2475 0 77700 -1583.2475 -1583.2475 -0.10143704 -0.11535652 -0.14870528 -0.040249314 -1583.2475 0 77800 -1583.2475 -1583.2475 0.0035984254 -0.0024667099 0.0048920504 0.0083699358 -1583.2475 0 77900 -1583.2475 -1583.2475 -8.0141591e-07 -2.1718846e-05 1.07851e-07 1.9206747e-05 -1583.2475 0 78000 -1583.2475 -1583.2475 -1.1368381e-07 1.0854201e-07 -2.5003309e-07 -1.9956036e-07 -1583.2475 0 78004 -1583.2475 -1583.2475 -1.2624458e-07 -7.6456299e-08 -3.4721234e-07 4.4934905e-08 -1583.2475 0 Loop time of 2.98864 on 1 procs for 828 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 = -1583.19110347 -1583.24751221 -1583.24751221 Force two-norm initial, final = 11.3681 4.24245e-10 Force max component initial, final = 10.9681 4.00628e-10 Final line search alpha, max atom move = 1 4.00628e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0852 | 2.0852 | 2.0852 | 0.0 | 69.77 Neigh | 0.53373 | 0.53373 | 0.53373 | 0.0 | 17.86 Comm | 0.14552 | 0.14552 | 0.14552 | 0.0 | 4.87 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.03 Other | | 0.2231 | | | 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: 59384 ave 59384 max 59384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59384 Ave neighs/atom = 511.931 Neighbor list builds = 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 : 78004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78004 -1583.9938 -1583.9938 -3498.5348 527.69409 5.7351088 -11029.034 -1583.9938 0 78100 -1584.0703 -1584.0703 -3.4984893 -11.834241 -51.71547 53.054243 -1584.0703 0 78200 -1584.0714 -1584.0714 -16.86384 -14.509233 -27.201374 -8.880912 -1584.0714 0 78300 -1584.0714 -1584.0714 -1.3180319 5.4718844 5.0364888 -14.462469 -1584.0714 0 78400 -1584.0715 -1584.0715 -3.2297748 -6.4718862 -7.4474389 4.2300007 -1584.0715 0 78500 -1584.0715 -1584.0715 0.59829554 0.88428552 0.6248439 0.2857572 -1584.0715 0 78600 -1584.0715 -1584.0715 0.30784921 0.080051132 0.26694254 0.57655394 -1584.0715 0 78700 -1584.0715 -1584.0715 0.68240541 0.76868508 1.1690962 0.109435 -1584.0715 0 78800 -1584.0715 -1584.0715 -0.10181448 -0.13796583 -0.264548 0.097070397 -1584.0715 0 78900 -1584.0715 -1584.0715 -0.00082659967 -0.010293983 0.0067170089 0.0010971751 -1584.0715 0 79000 -1584.0715 -1584.0715 -8.7949499e-06 5.2236115e-05 -5.635263e-05 -2.2268335e-05 -1584.0715 0 79072 -1584.0715 -1584.0715 -8.6398175e-07 -3.4513436e-07 -1.4471707e-06 -7.996402e-07 -1584.0715 0 Loop time of 3.80142 on 1 procs for 1068 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 = -1583.993755 -1584.07145787 -1584.07145787 Force two-norm initial, final = 13.1892 2.2404e-09 Force max component initial, final = 12.7252 1.66902e-09 Final line search alpha, max atom move = 1 1.66902e-09 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7824 | 2.7824 | 2.7824 | 0.0 | 73.19 Neigh | 0.49507 | 0.49507 | 0.49507 | 0.0 | 13.02 Comm | 0.16203 | 0.16203 | 0.16203 | 0.0 | 4.26 Output | 0.016462 | 0.016462 | 0.016462 | 0.0 | 0.43 Modify | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 0.03 Other | | 0.3442 | | | 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: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 Neighbor list builds = 270 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79072 -1584.936 -1584.936 -4032.1882 364.80701 28.895852 -12490.268 -1584.936 0 79100 -1585.0272 -1585.0272 348.02769 -1411.8514 -1493.5219 3949.4564 -1585.0272 0 79200 -1585.0375 -1585.0375 -55.321461 -23.428111 -8.1472139 -134.38906 -1585.0375 0 79300 -1585.0382 -1585.0382 -8.0212351 -0.94027531 -21.855002 -1.2684284 -1585.0382 0 79400 -1585.0382 -1585.0382 -1.2972832 -1.262452 -1.2210141 -1.4083835 -1585.0382 0 79500 -1585.0382 -1585.0382 1.3143651 1.1718037 1.9145495 0.8567419 -1585.0382 0 79600 -1585.0382 -1585.0382 0.59946972 0.49987472 0.10339573 1.1951387 -1585.0382 0 79658 -1585.0382 -1585.0382 -0.014966959 -0.32597174 0.0020981224 0.27897274 -1585.0382 0 Loop time of 1.83789 on 1 procs for 586 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 = -1584.93598222 -1585.03817334 -1585.03817334 Force two-norm initial, final = 14.9307 0.000497482 Force max component initial, final = 14.4043 0.000375691 Final line search alpha, max atom move = 1 0.000375691 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1381 | 1.1381 | 1.1381 | 0.0 | 61.93 Neigh | 0.47755 | 0.47755 | 0.47755 | 0.0 | 25.98 Comm | 0.060641 | 0.060641 | 0.060641 | 0.0 | 3.30 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.04 Other | | 0.1608 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 232 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 : 79658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79658 -1586.0197 -1586.0197 -4517.8418 131.71262 108.08866 -13793.327 -1586.0197 0 79700 -1586.1396 -1586.1396 39.181924 350.87902 -30.042064 -203.29119 -1586.1396 0 79800 -1586.1469 -1586.1469 -100.98477 -316.47247 257.73616 -244.21801 -1586.1469 0 79900 -1586.1472 -1586.1472 -0.82111265 -21.143089 2.5182536 16.161497 -1586.1472 0 80000 -1586.1472 -1586.1472 -1.1525203 -1.2187268 -1.2511548 -0.9876793 -1586.1472 0 80100 -1586.1472 -1586.1472 -0.35293527 -1.09187 0.33371605 -0.30065188 -1586.1472 0 80200 -1586.1472 -1586.1472 -1.33544 -1.4091174 -0.83861423 -1.7585884 -1586.1472 0 80300 -1586.1472 -1586.1472 -0.044748801 -0.37016523 0.1759798 0.059939027 -1586.1472 0 80400 -1586.1472 -1586.1472 -0.03125943 -0.067534439 -0.021473154 -0.0047706963 -1586.1472 0 80500 -1586.1472 -1586.1472 1.1720931e-05 0.00049442602 0.0003834941 -0.00084275733 -1586.1472 0 80600 -1586.1472 -1586.1472 7.5614697e-05 8.7324194e-05 7.7807623e-05 6.1712274e-05 -1586.1472 0 80700 -1586.1472 -1586.1472 -4.7903324e-08 -5.2972474e-07 -1.7981449e-08 4.0399621e-07 -1586.1472 0 80800 -1586.1472 -1586.1472 2.729299e-08 2.1118522e-08 4.2429528e-08 1.8330921e-08 -1586.1472 0 80840 -1586.1472 -1586.1472 3.2977542e-08 5.8323367e-08 3.1973404e-08 8.6358547e-09 -1586.1472 0 Loop time of 4.48657 on 1 procs for 1182 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 = -1586.01971265 -1586.14721449 -1586.14721449 Force two-norm initial, final = 16.4896 7.91709e-11 Force max component initial, final = 15.8984 6.71783e-11 Final line search alpha, max atom move = 1 6.71783e-11 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2734 | 3.2734 | 3.2734 | 0.0 | 72.96 Neigh | 0.70264 | 0.70264 | 0.70264 | 0.0 | 15.66 Comm | 0.15084 | 0.15084 | 0.15084 | 0.0 | 3.36 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.01 Modify | 0.0014172 | 0.0014172 | 0.0014172 | 0.0 | 0.03 Other | | 0.3579 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 256 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80840 -1587.2339 -1587.2339 -4954.5248 -262.03769 223.6428 -14825.18 -1587.2339 0 80900 -1587.3806 -1587.3806 -109.92121 -137.90939 -96.113412 -95.740838 -1587.3806 0 81000 -1587.3846 -1587.3846 51.562845 17.656988 23.77611 113.25544 -1587.3846 0 81100 -1587.3846 -1587.3846 -1.4151104 -4.8051227 -6.3541074 6.9138989 -1587.3846 0 81200 -1587.3846 -1587.3846 1.678472 1.8862891 1.627059 1.5220678 -1587.3846 0 81300 -1587.3846 -1587.3846 2.6637085 3.022918 1.1083314 3.8598762 -1587.3846 0 81400 -1587.3846 -1587.3846 0.067788724 0.015969779 0.15928624 0.028110155 -1587.3846 0 81500 -1587.3846 -1587.3846 -7.16854e-07 0.00057657218 -0.0018010655 0.0012223427 -1587.3846 0 81600 -1587.3846 -1587.3846 -2.5468487e-07 1.7290602e-07 -2.9615887e-08 -9.0734473e-07 -1587.3846 0 81700 -1587.3846 -1587.3846 1.1174267e-07 1.346624e-07 6.4033328e-08 1.3653229e-07 -1587.3846 0 81708 -1587.3846 -1587.3846 -1.3926945e-09 7.0514366e-10 1.066224e-08 -1.5545467e-08 -1587.3846 0 Loop time of 2.95459 on 1 procs for 868 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 = -1587.23385834 -1587.38463472 -1587.38463472 Force two-norm initial, final = 17.7346 7.38285e-11 Force max component initial, final = 17.0776 1.79081e-11 Final line search alpha, max atom move = 1 1.79081e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.167 | 2.167 | 2.167 | 0.0 | 73.34 Neigh | 0.39427 | 0.39427 | 0.39427 | 0.0 | 13.34 Comm | 0.12449 | 0.12449 | 0.12449 | 0.0 | 4.21 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.04 Other | | 0.2675 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 242 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81708 -1588.5477 -1588.5477 -5205.1995 -741.00952 470.37029 -15344.959 -1588.5477 0 81800 -1588.7114 -1588.7114 -370.24635 169.72885 -930.84517 -349.62274 -1588.7114 0 81900 -1588.7132 -1588.7132 -25.146031 -29.803806 -34.62518 -11.009107 -1588.7132 0 82000 -1588.7133 -1588.7133 1.2054327 1.0772266 1.8045148 0.73455686 -1588.7133 0 82100 -1588.7133 -1588.7133 1.0870145 1.1844153 1.2684307 0.80819772 -1588.7133 0 82200 -1588.7133 -1588.7133 -0.5960384 -0.074454201 -1.5916076 -0.1220534 -1588.7133 0 82300 -1588.7133 -1588.7133 0.0028320793 -0.0043023363 -0.0070563054 0.01985488 -1588.7133 0 82400 -1588.7133 -1588.7133 -0.00032734413 -0.00115824 1.7319906e-05 0.00015888774 -1588.7133 0 82411 -1588.7133 -1588.7133 9.7143429e-05 0.00013537085 0.00015328413 2.7753039e-06 -1588.7133 0 Loop time of 2.90741 on 1 procs for 703 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 = -1588.54767157 -1588.71330131 -1588.71330131 Force two-norm initial, final = 18.3921 3.84237e-07 Force max component initial, final = 17.6652 1.76356e-07 Final line search alpha, max atom move = 1 1.76356e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8876 | 1.8876 | 1.8876 | 0.0 | 64.92 Neigh | 0.68234 | 0.68234 | 0.68234 | 0.0 | 23.47 Comm | 0.13185 | 0.13185 | 0.13185 | 0.0 | 4.53 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.03 Other | | 0.2046 | | | 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: 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 = 266 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82411 -1589.8972 -1589.8972 -5261.2041 -1413.6539 783.94247 -15153.901 -1589.8972 0 82500 -1590.0603 -1590.0603 570.22554 1120.7292 534.06297 55.884451 -1590.0603 0 82600 -1590.0614 -1590.0614 -23.363914 3.7412728 -39.958137 -33.874877 -1590.0614 0 82700 -1590.0614 -1590.0614 -4.6648691 -5.6558366 -13.534117 5.1953461 -1590.0614 0 82800 -1590.0614 -1590.0614 7.5189612 9.6524794 -0.084667983 12.989072 -1590.0614 0 82900 -1590.0614 -1590.0614 -0.45027179 -0.79232391 -0.54613727 -0.012354196 -1590.0614 0 83000 -1590.0614 -1590.0614 0.0024818676 0.23796868 0.62507012 -0.85559319 -1590.0614 0 83100 -1590.0614 -1590.0614 -0.0022421297 0.0098447037 -0.0051359254 -0.011435167 -1590.0614 0 83200 -1590.0614 -1590.0614 -4.9422713e-05 0.00032159557 0.00023388057 -0.00070374428 -1590.0614 0 83243 -1590.0614 -1590.0614 -4.0546766e-07 -1.0876319e-05 8.7690103e-06 8.9090611e-07 -1590.0614 0 Loop time of 2.23253 on 1 procs for 832 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 = -1589.89721142 -1590.0614229 -1590.0614229 Force two-norm initial, final = 18.2403 1.94881e-08 Force max component initial, final = 17.4341 1.25038e-08 Final line search alpha, max atom move = 1 1.25038e-08 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5961 | 1.5961 | 1.5961 | 0.0 | 71.49 Neigh | 0.37716 | 0.37716 | 0.37716 | 0.0 | 16.89 Comm | 0.07403 | 0.07403 | 0.07403 | 0.0 | 3.32 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.04 Other | | 0.1841 | | | 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: 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 = 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 : 83243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83243 -1591.1738 -1591.1738 -4852.5041 -2188.8552 1364.079 -13732.736 -1591.1738 0 83300 -1591.3049 -1591.3049 -284.39956 -2482.9691 42.075877 1587.6945 -1591.3049 0 83400 -1591.311 -1591.311 244.4701 -16.472088 181.73361 568.14879 -1591.311 0 83500 -1591.3113 -1591.3113 -12.612756 -17.383376 -16.316151 -4.1387408 -1591.3113 0 83600 -1591.3114 -1591.3114 2.4684682 5.0771461 3.4713735 -1.1431149 -1591.3114 0 83700 -1591.3114 -1591.3114 -10.080591 -0.78663326 -11.225837 -18.229303 -1591.3114 0 83800 -1591.3114 -1591.3114 -0.070798184 -0.41860044 0.24395278 -0.037746898 -1591.3114 0 83837 -1591.3114 -1591.3114 -0.0064527186 -0.010578195 -0.011593295 0.0028133335 -1591.3114 0 Loop time of 2.03544 on 1 procs for 594 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 = -1591.1737938 -1591.31138726 -1591.31138726 Force two-norm initial, final = 16.7257 5.63149e-05 Force max component initial, final = 15.7894 1.33215e-05 Final line search alpha, max atom move = 1 1.33215e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1441 | 1.1441 | 1.1441 | 0.0 | 56.21 Neigh | 0.65712 | 0.65712 | 0.65712 | 0.0 | 32.28 Comm | 0.080389 | 0.080389 | 0.080389 | 0.0 | 3.95 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.03 Other | | 0.153 | | | 7.51 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: 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 = 318 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83837 -1592.2252 -1592.2252 -4001.4095 -3018.9045 2061.1998 -11046.524 -1592.2252 0 83900 -1592.3094 -1592.3094 -101.89704 -136.75165 -360.86132 191.92184 -1592.3094 0 84000 -1592.3128 -1592.3128 -20.272645 -38.732459 3.013411 -25.098886 -1592.3128 0 84100 -1592.3129 -1592.3129 -3.2822239 -23.558023 12.474113 1.2372389 -1592.3129 0 84200 -1592.3129 -1592.3129 1.0813788 0.87877134 2.3717692 -0.006404219 -1592.3129 0 84300 -1592.3129 -1592.3129 -0.28192292 -0.72065888 -0.29198389 0.16687403 -1592.3129 0 84400 -1592.3129 -1592.3129 -0.21724947 0.29638777 -0.30635968 -0.6417765 -1592.3129 0 84500 -1592.3129 -1592.3129 0.025730306 0.15521739 -0.024794746 -0.05323173 -1592.3129 0 84600 -1592.3129 -1592.3129 0.00013981826 0.00024912279 0.00015601626 1.4315734e-05 -1592.3129 0 84700 -1592.3129 -1592.3129 5.4010793e-07 -3.2854289e-08 1.8575482e-06 -2.0437015e-07 -1592.3129 0 84762 -1592.3129 -1592.3129 -3.8823391e-08 -6.9015211e-08 -1.1890815e-08 -3.5564146e-08 -1592.3129 0 Loop time of 2.04884 on 1 procs for 925 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 = -1592.22524867 -1592.31286851 -1592.31286851 Force two-norm initial, final = 13.8919 9.65859e-11 Force max component initial, final = 12.694 7.92787e-11 Final line search alpha, max atom move = 1 7.92787e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.494 | 1.494 | 1.494 | 0.0 | 72.92 Neigh | 0.27479 | 0.27479 | 0.27479 | 0.0 | 13.41 Comm | 0.081096 | 0.081096 | 0.081096 | 0.0 | 3.96 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.05 Other | | 0.1977 | | | 9.65 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: 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 = 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 : 84762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84762 -1592.8963 -1592.8963 -2587.3629 -3790.8966 2890.8439 -6862.036 -1592.8963 0 84800 -1592.9278 -1592.9278 121.32246 -94.062041 236.54651 221.4829 -1592.9278 0 84900 -1592.93 -1592.93 -3.7012273 5.9949183 -47.19315 30.09455 -1592.93 0 85000 -1592.93 -1592.93 -2.3194348 0.61195342 -2.5239707 -5.0462871 -1592.93 0 85100 -1592.93 -1592.93 13.444875 3.4343011 14.856726 22.043598 -1592.93 0 85200 -1592.93 -1592.93 -0.65332122 -4.9974392 2.9254694 0.11200618 -1592.93 0 85300 -1592.93 -1592.93 0.78763311 0.70792055 1.0263526 0.62862621 -1592.93 0 85400 -1592.93 -1592.93 0.02751013 -0.026405564 0.0552748 0.053661154 -1592.93 0 85500 -1592.93 -1592.93 0.0012975629 -0.0015505334 0.003679836 0.0017633862 -1592.93 0 85509 -1592.93 -1592.93 -0.0001341534 -0.0013057997 -0.0020419386 0.0029452781 -1592.93 0 Loop time of 2.09031 on 1 procs for 747 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 = -1592.89632131 -1592.93003302 -1592.93003302 Force two-norm initial, final = 9.88636 4.42485e-06 Force max component initial, final = 7.88218 3.38339e-06 Final line search alpha, max atom move = 1 3.38339e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6273 | 1.6273 | 1.6273 | 0.0 | 77.85 Neigh | 0.28956 | 0.28956 | 0.28956 | 0.0 | 13.85 Comm | 0.051754 | 0.051754 | 0.051754 | 0.0 | 2.48 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.04 Other | | 0.1208 | | | 5.78 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: 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 = 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 : 85509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85509 -1593.105 -1593.105 -747.67807 -3888.7838 3641.4 -1995.6504 -1593.105 0 85600 -1593.1088 -1593.1088 -8.9575731 -6.2353269 -0.56534221 -20.07205 -1593.1088 0 85700 -1593.1089 -1593.1089 1.0796852 2.9911149 4.9485941 -4.7006534 -1593.1089 0 85800 -1593.1089 -1593.1089 -1.2887208 -0.96461415 -1.5729893 -1.328559 -1593.1089 0 85900 -1593.1089 -1593.1089 0.92708708 2.4682403 1.1414664 -0.8284455 -1593.1089 0 86000 -1593.1089 -1593.1089 -0.00059404787 0.034738239 -0.0015222015 -0.034998181 -1593.1089 0 86100 -1593.1089 -1593.1089 -7.049157e-06 0.00020795977 4.3890749e-05 -0.00027299799 -1593.1089 0 86200 -1593.1089 -1593.1089 -1.8745528e-06 -2.8339336e-06 -1.6096027e-07 -2.6287646e-06 -1593.1089 0 86300 -1593.1089 -1593.1089 -7.2931543e-08 9.7871814e-08 -5.3230519e-08 -2.6343592e-07 -1593.1089 0 86367 -1593.1089 -1593.1089 4.3337304e-08 -1.0746493e-08 3.4202032e-08 1.0655637e-07 -1593.1089 0 Loop time of 2.94887 on 1 procs for 858 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 = -1593.10502439 -1593.10889685 -1593.10889685 Force two-norm initial, final = 6.57072 1.71739e-10 Force max component initial, final = 4.46581 1.2237e-10 Final line search alpha, max atom move = 1 1.2237e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.178 | 2.178 | 2.178 | 0.0 | 73.86 Neigh | 0.38205 | 0.38205 | 0.38205 | 0.0 | 12.96 Comm | 0.099071 | 0.099071 | 0.099071 | 0.0 | 3.36 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.03 Other | | 0.2886 | | | 9.79 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: 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 = 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 : 86367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86367 -1592.9144 -1592.9144 829.91904 156.74858 119.96982 2213.0387 -1592.9144 0 86400 -1592.9174 -1592.9174 -27.22832 -23.046322 -155.55365 96.915016 -1592.9174 0 86500 -1592.9176 -1592.9176 -0.55077393 -5.7610154 2.1843305 1.9243631 -1592.9176 0 86600 -1592.9176 -1592.9176 1.6347465 7.8662828 -3.6708495 0.70880633 -1592.9176 0 86700 -1592.9176 -1592.9176 -2.1423113 -2.3793708 -4.161539 0.11397583 -1592.9176 0 86800 -1592.9176 -1592.9176 -0.39069048 -0.051121908 -0.53473718 -0.58621234 -1592.9176 0 86900 -1592.9176 -1592.9176 -0.00083578315 0.00087330511 -0.00057556595 -0.0028050886 -1592.9176 0 87000 -1592.9176 -1592.9176 -1.0708128e-05 -2.1218816e-05 1.3895967e-05 -2.4801535e-05 -1592.9176 0 87100 -1592.9176 -1592.9176 -7.4564475e-07 -3.3235411e-06 -2.5334496e-07 1.3399518e-06 -1592.9176 0 87186 -1592.9176 -1592.9176 3.2253389e-07 -3.2681501e-07 7.7128916e-07 5.231275e-07 -1592.9176 0 Loop time of 1.68034 on 1 procs for 819 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 = -1592.91439708 -1592.91763898 -1592.91763898 Force two-norm initial, final = 2.66778 1.13689e-09 Force max component initial, final = 2.54124 8.85752e-10 Final line search alpha, max atom move = 1 8.85752e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1766 | 1.1766 | 1.1766 | 0.0 | 70.02 Neigh | 0.31539 | 0.31539 | 0.31539 | 0.0 | 18.77 Comm | 0.066496 | 0.066496 | 0.066496 | 0.0 | 3.96 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.05 Other | | 0.1208 | | | 7.19 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: 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 = 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 : 87186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87186 -1592.6698 -1592.6698 1052.8492 -3628.7026 3933.4548 2853.7953 -1592.6698 0 87200 -1592.6751 -1592.6751 -78.277105 258.07062 -266.07184 -226.8301 -1592.6751 0 87300 -1592.6761 -1592.6761 -330.91409 -302.12691 -363.57109 -327.04427 -1592.6761 0 87400 -1592.6761 -1592.6761 2.3603639 3.3239109 5.8793408 -2.1221601 -1592.6761 0 87500 -1592.6761 -1592.6761 -0.19713792 -0.46772716 -0.23124096 0.10755434 -1592.6761 0 87600 -1592.6761 -1592.6761 0.31422915 0.91254967 -0.83548157 0.86561933 -1592.6761 0 87700 -1592.6761 -1592.6761 -0.93245928 0.12805842 -0.38785719 -2.5375791 -1592.6761 0 87800 -1592.6761 -1592.6761 -0.18666185 -0.16323815 0.19732814 -0.59407553 -1592.6761 0 87900 -1592.6761 -1592.6761 0.0098094047 0.05244561 -0.11179646 0.088779067 -1592.6761 0 88000 -1592.6761 -1592.6761 -0.14738437 -0.089826162 -0.094590657 -0.25773629 -1592.6761 0 88100 -1592.6761 -1592.6761 -0.00029371026 -0.00034649351 -0.00031804835 -0.00021658892 -1592.6761 0 88146 -1592.6761 -1592.6761 2.2359234e-06 1.0536053e-06 1.5494222e-06 4.1047426e-06 -1592.6761 0 Loop time of 2.16496 on 1 procs for 960 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 = -1592.66975259 -1592.67612774 -1592.67612774 Force two-norm initial, final = 7.03674 6.07776e-09 Force max component initial, final = 4.51713 4.71368e-09 Final line search alpha, max atom move = 1 4.71368e-09 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6829 | 1.6829 | 1.6829 | 0.0 | 77.73 Neigh | 0.21517 | 0.21517 | 0.21517 | 0.0 | 9.94 Comm | 0.10428 | 0.10428 | 0.10428 | 0.0 | 4.82 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.05 Other | | 0.1613 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 88146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88146 -1592.1891 -1592.1891 2212.3802 -3105.4173 4028.3814 5714.1765 -1592.1891 0 88200 -1592.2091 -1592.2091 43.052152 18.164918 77.643763 33.347775 -1592.2091 0 88300 -1592.2099 -1592.2099 21.876958 -20.836619 65.976788 20.490706 -1592.2099 0 88400 -1592.21 -1592.21 0.48114103 1.0948957 -1.2826763 1.6312037 -1592.21 0 88500 -1592.21 -1592.21 2.686795e-05 0.049872759 0.08684743 -0.13663958 -1592.21 0 88600 -1592.21 -1592.21 0.0072548369 -0.0040121619 0.063418218 -0.037641545 -1592.21 0 88700 -1592.21 -1592.21 -0.0097849965 -0.011257566 -0.0057087423 -0.012388681 -1592.21 0 88794 -1592.21 -1592.21 -0.00033875907 -0.0012101126 -0.00034527259 0.000539108 -1592.21 0 Loop time of 2.29873 on 1 procs for 648 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 = -1592.18911238 -1592.20995804 -1592.20995804 Force two-norm initial, final = 9.00344 2.16115e-06 Force max component initial, final = 6.5627 1.3904e-06 Final line search alpha, max atom move = 1 1.3904e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7542 | 1.7542 | 1.7542 | 0.0 | 76.31 Neigh | 0.31871 | 0.31871 | 0.31871 | 0.0 | 13.86 Comm | 0.069467 | 0.069467 | 0.069467 | 0.0 | 3.02 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.03 Other | | 0.1555 | | | 6.77 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: 59764 ave 59764 max 59764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59764 Ave neighs/atom = 515.207 Neighbor list builds = 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 : 88794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88794 -1591.6271 -1591.6271 2650.8719 -2611.7572 3610.9055 6953.4673 -1591.6271 0 88800 -1591.6464 -1591.6464 167.27634 -2079.2547 3455.2907 -874.20697 -1591.6464 0 88900 -1591.6562 -1591.6562 55.961259 2.0471408 174.89591 -9.0592778 -1591.6562 0 89000 -1591.6563 -1591.6563 -21.607643 -33.765526 -18.401591 -12.65581 -1591.6563 0 89100 -1591.6563 -1591.6563 -0.80858765 1.5511722 -1.7641348 -2.2128004 -1591.6563 0 89200 -1591.6563 -1591.6563 1.6008574 0.82844824 1.7430672 2.2310566 -1591.6563 0 89300 -1591.6563 -1591.6563 0.083261831 1.4845376 -2.5392214 1.3044693 -1591.6563 0 89400 -1591.6563 -1591.6563 -0.1315529 -0.061097668 -0.12190803 -0.21165301 -1591.6563 0 89500 -1591.6563 -1591.6563 -0.017311891 -0.016339138 -0.018513975 -0.01708256 -1591.6563 0 89600 -1591.6563 -1591.6563 6.3428957e-07 -6.2938493e-06 1.045556e-05 -2.2588415e-06 -1591.6563 0 89669 -1591.6563 -1591.6563 -7.5970707e-08 -4.1228504e-07 1.6111228e-07 2.3260635e-08 -1591.6563 0 Loop time of 3.32059 on 1 procs for 875 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 = -1591.62714672 -1591.65629217 -1591.65629217 Force two-norm initial, final = 9.77636 5.20308e-10 Force max component initial, final = 7.98756 4.73795e-10 Final line search alpha, max atom move = 1 4.73795e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3523 | 2.3523 | 2.3523 | 0.0 | 70.84 Neigh | 0.52788 | 0.52788 | 0.52788 | 0.0 | 15.90 Comm | 0.078648 | 0.078648 | 0.078648 | 0.0 | 2.37 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.03 Other | | 0.3604 | | | 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: 59732 ave 59732 max 59732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59732 Ave neighs/atom = 514.931 Neighbor list builds = 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 : 89669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89669 -1591.0865 -1591.0865 2596.9833 -2102.6556 3059.2635 6834.342 -1591.0865 0 89700 -1591.112 -1591.112 -315.82855 -285.21471 478.17854 -1140.4495 -1591.112 0 89800 -1591.1143 -1591.1143 -24.510025 -54.15368 -11.121704 -8.2546919 -1591.1143 0 89900 -1591.1144 -1591.1144 1.3553694 -2.4845994 5.826025 0.72468258 -1591.1144 0 90000 -1591.1144 -1591.1144 -0.17478078 -2.7506935 1.5754791 0.65087205 -1591.1144 0 90100 -1591.1144 -1591.1144 0.28415761 -1.2087009 -0.26655018 2.3277239 -1591.1144 0 90200 -1591.1144 -1591.1144 0.00092092758 -0.040291186 -0.02277042 0.065824389 -1591.1144 0 90300 -1591.1144 -1591.1144 -0.034260546 -0.033212234 -0.057095931 -0.012473472 -1591.1144 0 90331 -1591.1144 -1591.1144 -0.0054017993 -0.007683147 -0.0063792101 -0.0021430408 -1591.1144 0 Loop time of 2.38922 on 1 procs for 662 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 = -1591.08650838 -1591.11436268 -1591.11436268 Force two-norm initial, final = 9.23098 1.28067e-05 Force max component initial, final = 7.85257 8.83104e-06 Final line search alpha, max atom move = 1 8.83104e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7365 | 1.7365 | 1.7365 | 0.0 | 72.68 Neigh | 0.38629 | 0.38629 | 0.38629 | 0.0 | 16.17 Comm | 0.10138 | 0.10138 | 0.10138 | 0.0 | 4.24 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.03 Other | | 0.1641 | | | 6.87 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: 59700 ave 59700 max 59700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59700 Ave neighs/atom = 514.655 Neighbor list builds = 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 : 90331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90331 -1590.6265 -1590.6265 2157.7723 -1649.2556 2353.5109 5769.0616 -1590.6265 0 90400 -1590.6465 -1590.6465 -54.744274 -124.79454 83.658118 -123.0964 -1590.6465 0 90500 -1590.6469 -1590.6469 -1.6530585 -3.9172208 7.9403636 -8.9823185 -1590.6469 0 90600 -1590.6469 -1590.6469 0.95475182 0.47900895 4.9529773 -2.5677307 -1590.6469 0 90700 -1590.6469 -1590.6469 2.6740479 1.0511201 4.4660862 2.5049373 -1590.6469 0 90800 -1590.6469 -1590.6469 0.25127579 0.17049469 0.17681059 0.4065221 -1590.6469 0 90900 -1590.6469 -1590.6469 0.017596057 0.01768611 0.01634953 0.018752532 -1590.6469 0 91000 -1590.6469 -1590.6469 9.6204113e-05 -0.00027404514 0.00054258518 2.0072292e-05 -1590.6469 0 91098 -1590.6469 -1590.6469 -9.6284702e-09 -3.9911902e-08 -5.3180908e-08 6.42074e-08 -1590.6469 0 Loop time of 1.98308 on 1 procs for 767 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 = -1590.62649371 -1590.64693274 -1590.64693274 Force two-norm initial, final = 7.66866 3.3396e-10 Force max component initial, final = 6.63014 7.37881e-11 Final line search alpha, max atom move = 1 7.37881e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5979 | 1.5979 | 1.5979 | 0.0 | 80.58 Neigh | 0.18275 | 0.18275 | 0.18275 | 0.0 | 9.22 Comm | 0.066446 | 0.066446 | 0.066446 | 0.0 | 3.35 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.04 Other | | 0.135 | | | 6.81 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: 59676 ave 59676 max 59676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59676 Ave neighs/atom = 514.448 Neighbor list builds = 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 : 91098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91098 -1590.2774 -1590.2774 1668.7701 -1107.5561 1695.3061 4418.5603 -1590.2774 0 91100 -1590.2783 -1590.2783 16.981764 651.20645 186.45174 -786.71289 -1590.2783 0 91200 -1590.2894 -1590.2894 -219.29183 -221.86591 -251.45704 -184.55253 -1590.2894 0 91300 -1590.2894 -1590.2894 1.3394504 1.4454744 5.8864035 -3.3135266 -1590.2894 0 91400 -1590.2894 -1590.2894 -1.5710246 -2.15558 -1.2250755 -1.3324182 -1590.2894 0 91500 -1590.2894 -1590.2894 -0.73870537 -0.79627239 -1.9218539 0.50201019 -1590.2894 0 91600 -1590.2894 -1590.2894 -0.043474185 0.019665996 -0.13147847 -0.018610082 -1590.2894 0 91700 -1590.2894 -1590.2894 -0.15999783 -0.41388912 0.018100548 -0.084204927 -1590.2894 0 91800 -1590.2894 -1590.2894 -0.023755385 -0.021297972 -0.051069389 0.0011012064 -1590.2894 0 91900 -1590.2894 -1590.2894 -0.017086241 -0.051924975 -0.013418994 0.014085245 -1590.2894 0 92000 -1590.2894 -1590.2894 -0.00021603809 -0.00019902304 -0.00014120765 -0.00030788356 -1590.2894 0 92100 -1590.2894 -1590.2894 -4.8579978e-05 -2.9017601e-05 -4.0882139e-05 -7.5840193e-05 -1590.2894 0 92127 -1590.2894 -1590.2894 1.0814511e-06 2.7574729e-06 -8.9129059e-08 5.7600955e-07 -1590.2894 0 Loop time of 3.43618 on 1 procs for 1029 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 = -1590.27741807 -1590.28939793 -1590.28939793 Force two-norm initial, final = 5.78716 3.36981e-09 Force max component initial, final = 5.07908 3.17035e-09 Final line search alpha, max atom move = 1 3.17035e-09 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6134 | 2.6134 | 2.6134 | 0.0 | 76.06 Neigh | 0.3373 | 0.3373 | 0.3373 | 0.0 | 9.82 Comm | 0.11794 | 0.11794 | 0.11794 | 0.0 | 3.43 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.01 Modify | 0.0011086 | 0.0011086 | 0.0011086 | 0.0 | 0.03 Other | | 0.3661 | | | 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: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 147 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 : 92127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92127 -1590.0578 -1590.0578 1098.4561 -693.66202 1124.7947 2864.2356 -1590.0578 0 92200 -1590.0627 -1590.0627 -14.974866 -22.852224 -20.78634 -1.2860332 -1590.0627 0 92300 -1590.0628 -1590.0628 -1.7800174 -0.81288317 -1.8302275 -2.6969414 -1590.0628 0 92400 -1590.0628 -1590.0628 -1.4192016 -2.7521715 0.7190464 -2.2244795 -1590.0628 0 92500 -1590.0628 -1590.0628 0.080632585 0.44388121 0.49557051 -0.69755397 -1590.0628 0 92600 -1590.0628 -1590.0628 -0.0021610948 0.00012179225 -0.0030665301 -0.0035385465 -1590.0628 0 92700 -1590.0628 -1590.0628 2.5449146e-05 6.3823903e-06 4.9847216e-05 2.0117831e-05 -1590.0628 0 92800 -1590.0628 -1590.0628 8.7426596e-07 2.5994279e-07 3.2736262e-07 2.0354925e-06 -1590.0628 0 92866 -1590.0628 -1590.0628 -1.6320625e-08 -2.9460015e-08 -3.3696519e-08 1.4194659e-08 -1590.0628 0 Loop time of 2.15668 on 1 procs for 739 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 = -1590.05782131 -1590.06276974 -1590.06276974 Force two-norm initial, final = 3.75045 9.44228e-11 Force max component initial, final = 3.29293 3.87433e-11 Final line search alpha, max atom move = 1 3.87433e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.576 | 1.576 | 1.576 | 0.0 | 73.08 Neigh | 0.29683 | 0.29683 | 0.29683 | 0.0 | 13.76 Comm | 0.10203 | 0.10203 | 0.10203 | 0.0 | 4.73 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.04 Other | | 0.1808 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59716 ave 59716 max 59716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59716 Ave neighs/atom = 514.793 Neighbor list builds = 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 : 92866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92866 -1589.9748 -1589.9748 381.47466 -307.81712 382.87402 1069.3671 -1589.9748 0 92900 -1589.9755 -1589.9755 -10.209205 -78.332722 6.8215013 40.883606 -1589.9755 0 93000 -1589.9755 -1589.9755 0.28945824 2.5485117 0.62938176 -2.3095187 -1589.9755 0 93100 -1589.9755 -1589.9755 0.3628133 -0.59271857 -0.47492157 2.15608 -1589.9755 0 93200 -1589.9755 -1589.9755 0.90385641 1.8622979 -1.0958586 1.9451299 -1589.9755 0 93300 -1589.9755 -1589.9755 -0.018902368 -0.014283113 -0.024773035 -0.017650957 -1589.9755 0 93400 -1589.9755 -1589.9755 -0.020172496 -0.0064683492 -0.058632743 0.0045836028 -1589.9755 0 93500 -1589.9755 -1589.9755 -0.011500071 -0.016281043 0.0004981741 -0.018717345 -1589.9755 0 93600 -1589.9755 -1589.9755 0.00021313008 0.0035105549 0.0073253509 -0.010196516 -1589.9755 0 93700 -1589.9755 -1589.9755 -8.9714694e-07 2.7633273e-07 1.0548865e-06 -4.02266e-06 -1589.9755 0 93758 -1589.9755 -1589.9755 5.9818559e-08 1.8748914e-07 -2.2722488e-07 2.1919142e-07 -1589.9755 0 Loop time of 2.92258 on 1 procs for 892 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.97477116 -1589.97550674 -1589.97550674 Force two-norm initial, final = 1.40271 4.33936e-10 Force max component initial, final = 1.22955 2.6127e-10 Final line search alpha, max atom move = 1 2.6127e-10 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3572 | 2.3572 | 2.3572 | 0.0 | 80.65 Neigh | 0.12455 | 0.12455 | 0.12455 | 0.0 | 4.26 Comm | 0.11237 | 0.11237 | 0.11237 | 0.0 | 3.84 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.04 Other | | 0.3271 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59668 ave 59668 max 59668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59668 Ave neighs/atom = 514.379 Neighbor list builds = 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 : 93758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93758 -1590.0296 -1590.0296 -256.86421 111.01936 -236.31787 -645.29411 -1590.0296 0 93800 -1590.0298 -1590.0298 -12.762739 -24.514731 -28.186662 14.413175 -1590.0298 0 93900 -1590.0298 -1590.0298 -0.14398212 -8.1224438 1.068907 6.6215905 -1590.0298 0 94000 -1590.0298 -1590.0298 0.069914016 0.32479505 -1.086998 0.97194495 -1590.0298 0 94100 -1590.0298 -1590.0298 0.64797472 0.87817307 -0.23571824 1.3014693 -1590.0298 0 94200 -1590.0298 -1590.0298 0.086240897 0.10101 -0.0032742315 0.16098692 -1590.0298 0 94300 -1590.0298 -1590.0298 0.028063265 0.021734023 0.021776181 0.040679591 -1590.0298 0 94400 -1590.0298 -1590.0298 0.0041412713 0.0051957426 0.0054176492 0.0018104222 -1590.0298 0 94500 -1590.0298 -1590.0298 -2.785615e-05 1.8575871e-05 -0.0001259673 2.3822976e-05 -1590.0298 0 94577 -1590.0298 -1590.0298 -5.5718096e-08 -6.0113605e-08 -7.5679635e-08 -3.1361048e-08 -1590.0298 0 Loop time of 2.84317 on 1 procs for 819 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 = -1590.02958401 -1590.02983705 -1590.02983705 Force two-norm initial, final = 0.827823 2.18032e-10 Force max component initial, final = 0.741983 8.70172e-11 Final line search alpha, max atom move = 1 8.70172e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2517 | 2.2517 | 2.2517 | 0.0 | 79.20 Neigh | 0.24172 | 0.24172 | 0.24172 | 0.0 | 8.50 Comm | 0.066705 | 0.066705 | 0.066705 | 0.0 | 2.35 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.03 Other | | 0.2818 | | | 9.91 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: 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 = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94577 -1590.221 -1590.221 -872.04659 554.76267 -843.00926 -2327.8932 -1590.221 0 94600 -1590.2241 -1590.2241 7.9926589 -4.8285144 -27.474133 56.280625 -1590.2241 0 94700 -1590.2244 -1590.2244 10.86828 -8.5907258 28.491661 12.703906 -1590.2244 0 94800 -1590.2244 -1590.2244 1.4580911 1.6227466 2.9014013 -0.14987475 -1590.2244 0 94900 -1590.2244 -1590.2244 -5.5027824 -8.0216006 0.38211285 -8.8688596 -1590.2244 0 95000 -1590.2244 -1590.2244 0.10490616 0.10460035 0.039571747 0.17054638 -1590.2244 0 95100 -1590.2244 -1590.2244 0.033482598 0.035352269 0.028005304 0.037090223 -1590.2244 0 95200 -1590.2244 -1590.2244 0.0014704053 0.0022835401 0.00027971026 0.0018479655 -1590.2244 0 95300 -1590.2244 -1590.2244 8.3598102e-07 -2.5919501e-05 -7.9108638e-07 2.9218531e-05 -1590.2244 0 95370 -1590.2244 -1590.2244 6.4624669e-07 2.2273412e-07 1.0376083e-06 6.7839761e-07 -1590.2244 0 Loop time of 2.30356 on 1 procs for 793 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 = -1590.22101895 -1590.22440839 -1590.22440839 Force two-norm initial, final = 3.01744 1.47873e-09 Force max component initial, final = 2.67663 1.19296e-09 Final line search alpha, max atom move = 1 1.19296e-09 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6004 | 1.6004 | 1.6004 | 0.0 | 69.47 Neigh | 0.48361 | 0.48361 | 0.48361 | 0.0 | 20.99 Comm | 0.068002 | 0.068002 | 0.068002 | 0.0 | 2.95 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.04 Other | | 0.1504 | | | 6.53 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: 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 = 163 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 : 95370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95370 -1590.5431 -1590.5431 -1416.0161 1019.4967 -1437.4322 -3830.1127 -1590.5431 0 95400 -1590.5519 -1590.5519 94.440066 -92.146676 67.686557 307.78032 -1590.5519 0 95500 -1590.5526 -1590.5526 -27.063106 -30.279623 -76.996313 26.086617 -1590.5526 0 95600 -1590.5526 -1590.5526 6.2853411 10.646273 8.1919512 0.017799116 -1590.5526 0 95700 -1590.5526 -1590.5526 -2.8315886 -1.3210789 -4.1542476 -3.0194394 -1590.5526 0 95800 -1590.5526 -1590.5526 0.81445513 0.76760651 2.5553223 -0.87956341 -1590.5526 0 95900 -1590.5526 -1590.5526 0.040929078 0.18163774 0.011265834 -0.070116345 -1590.5526 0 95992 -1590.5526 -1590.5526 0.054359022 -0.060430507 0.072138186 0.15136939 -1590.5526 0 Loop time of 1.77388 on 1 procs for 622 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 = -1590.5430926 -1590.55259935 -1590.55259935 Force two-norm initial, final = 5.01507 0.000283519 Force max component initial, final = 4.4035 0.000174035 Final line search alpha, max atom move = 1 0.000174035 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2461 | 1.2461 | 1.2461 | 0.0 | 70.25 Neigh | 0.24977 | 0.24977 | 0.24977 | 0.0 | 14.08 Comm | 0.079861 | 0.079861 | 0.079861 | 0.0 | 4.50 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.04 Other | | 0.1973 | | | 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: 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 = 164 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95992 -1590.9812 -1590.9812 -1896.181 1395.3615 -2001.7896 -5082.1149 -1590.9812 0 96000 -1590.993 -1590.993 195.95018 249.56776 240.64804 97.634731 -1590.993 0 96100 -1590.9984 -1590.9984 -111.77515 -66.980017 -78.144766 -190.20067 -1590.9984 0 96200 -1590.9985 -1590.9985 21.220553 90.181705 -59.758 33.237954 -1590.9985 0 96300 -1590.9985 -1590.9985 0.69450146 -4.2249277 0.888609 5.4198231 -1590.9985 0 96400 -1590.9985 -1590.9985 0.014728739 -0.19526244 0.093822894 0.14562576 -1590.9985 0 96500 -1590.9985 -1590.9985 -0.00051900939 -0.0012413183 -0.00032384669 8.1367975e-06 -1590.9985 0 96600 -1590.9985 -1590.9985 -0.00092633433 -0.00077999957 -0.0011625469 -0.00083645651 -1590.9985 0 96700 -1590.9985 -1590.9985 -1.0653473e-07 -1.1853165e-06 -1.1009097e-06 1.966622e-06 -1590.9985 0 96745 -1590.9985 -1590.9985 1.2194471e-08 7.7835373e-08 1.1912127e-08 -5.3164086e-08 -1590.9985 0 Loop time of 2.52178 on 1 procs for 753 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 = -1590.98121784 -1590.99851677 -1590.99851677 Force two-norm initial, final = 6.70732 7.94584e-10 Force max component initial, final = 5.8421 2.0899e-10 Final line search alpha, max atom move = 1 2.0899e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7997 | 1.7997 | 1.7997 | 0.0 | 71.37 Neigh | 0.39011 | 0.39011 | 0.39011 | 0.0 | 15.47 Comm | 0.097084 | 0.097084 | 0.097084 | 0.0 | 3.85 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.04 Other | | 0.2338 | | | 9.27 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: 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 = 210 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96745 -1591.5057 -1591.5057 -2231.3133 1845.9577 -2562.7703 -5977.1272 -1591.5057 0 96800 -1591.5292 -1591.5292 -22.654917 167.0332 -58.816554 -176.18139 -1591.5292 0 96900 -1591.5301 -1591.5301 -24.401179 -0.93352396 24.699364 -96.969378 -1591.5301 0 97000 -1591.5302 -1591.5302 20.040102 20.006591 26.427832 13.685884 -1591.5302 0 97100 -1591.5302 -1591.5302 -1.5011588 -6.8183033 2.5469495 -0.23212252 -1591.5302 0 97200 -1591.5302 -1591.5302 0.037944349 0.065192168 0.059238616 -0.010597737 -1591.5302 0 97300 -1591.5302 -1591.5302 -0.16778211 -0.30493902 -0.16246122 -0.035946085 -1591.5302 0 97400 -1591.5302 -1591.5302 -0.13502315 -0.28138004 -0.078323614 -0.045365787 -1591.5302 0 97500 -1591.5302 -1591.5302 0.0041885231 -0.20669197 0.085806864 0.13345068 -1591.5302 0 97600 -1591.5302 -1591.5302 0.014573839 0.029601999 -0.022466631 0.036586149 -1591.5302 0 97622 -1591.5302 -1591.5302 -0.00064738764 0.0055774402 0.00028263557 -0.0078022387 -1591.5302 0 Loop time of 2.5094 on 1 procs for 877 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 = -1591.50571027 -1591.5301638 -1591.5301638 Force two-norm initial, final = 8.03474 2.32411e-05 Force max component initial, final = 6.86965 8.9677e-06 Final line search alpha, max atom move = 1 8.9677e-06 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8182 | 1.8182 | 1.8182 | 0.0 | 72.46 Neigh | 0.41276 | 0.41276 | 0.41276 | 0.0 | 16.45 Comm | 0.086737 | 0.086737 | 0.086737 | 0.0 | 3.46 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.04 Other | | 0.1905 | | | 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: 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 = 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 : 97622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97622 -1592.0657 -1592.0657 -2436.8531 2254.7027 -3088.7175 -6476.5445 -1592.0657 0 97700 -1592.0933 -1592.0933 -23.663047 73.291711 -233.03581 88.75496 -1592.0933 0 97800 -1592.0936 -1592.0936 -0.75998543 2.2272457 -0.77161723 -3.7355848 -1592.0936 0 97900 -1592.0936 -1592.0936 -3.629063 -3.0101072 -2.4489073 -5.4281747 -1592.0936 0 98000 -1592.0936 -1592.0936 -0.59253456 -0.31194214 -0.11619294 -1.3494686 -1592.0936 0 98100 -1592.0936 -1592.0936 0.036168015 -0.0097663098 0.085467634 0.032802723 -1592.0936 0 98200 -1592.0936 -1592.0936 0.001240412 0.0022245804 0.00017074821 0.0013259074 -1592.0936 0 98300 -1592.0936 -1592.0936 2.3681443e-05 1.8920139e-05 3.6166604e-05 1.5957585e-05 -1592.0936 0 98400 -1592.0936 -1592.0936 -2.0545761e-06 -1.7102027e-06 -2.1459658e-06 -2.3075597e-06 -1592.0936 0 98441 -1592.0936 -1592.0936 4.2423592e-08 2.5725168e-08 3.739653e-08 6.4149078e-08 -1592.0936 0 Loop time of 2.06143 on 1 procs for 819 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 = -1592.06571962 -1592.09358303 -1592.09358303 Force two-norm initial, final = 8.9089 1.02551e-10 Force max component initial, final = 7.44198 7.37158e-11 Final line search alpha, max atom move = 1 7.37158e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5202 | 1.5202 | 1.5202 | 0.0 | 73.75 Neigh | 0.25278 | 0.25278 | 0.25278 | 0.0 | 12.26 Comm | 0.079309 | 0.079309 | 0.079309 | 0.0 | 3.85 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.04 Other | | 0.2081 | | | 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: 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 = 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 : 98441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98441 -1592.5761 -1592.5761 -2094.5337 2816.4219 -3506.5818 -5593.4413 -1592.5761 0 98500 -1592.5977 -1592.5977 -310.01316 459.6949 -627.16347 -762.57092 -1592.5977 0 98600 -1592.5984 -1592.5984 2.0051266 10.503841 0.59133013 -5.0797913 -1592.5984 0 98700 -1592.5985 -1592.5985 4.7918727 5.4743997 5.8344109 3.0668075 -1592.5985 0 98800 -1592.5985 -1592.5985 -2.2078821 -4.591723 -0.42004929 -1.6118739 -1592.5985 0 98900 -1592.5985 -1592.5985 0.072890688 0.15146225 -0.077641163 0.14485098 -1592.5985 0 99000 -1592.5985 -1592.5985 -0.0073661094 -0.0031170186 -0.003485322 -0.015495988 -1592.5985 0 99100 -1592.5985 -1592.5985 -4.4151678e-06 -2.6223952e-06 -7.4710306e-06 -3.1520776e-06 -1592.5985 0 99200 -1592.5985 -1592.5985 1.3831919e-08 -2.2970255e-07 2.2516677e-07 4.6031538e-08 -1592.5985 0 99239 -1592.5985 -1592.5985 3.8604331e-08 -5.4550887e-08 4.5230506e-08 1.2513337e-07 -1592.5985 0 Loop time of 1.70003 on 1 procs for 798 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 = -1592.57611013 -1592.59846791 -1592.59846791 Force two-norm initial, final = 8.47091 1.81249e-10 Force max component initial, final = 6.42571 1.43761e-10 Final line search alpha, max atom move = 1 1.43761e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2579 | 1.2579 | 1.2579 | 0.0 | 73.99 Neigh | 0.21853 | 0.21853 | 0.21853 | 0.0 | 12.85 Comm | 0.080481 | 0.080481 | 0.080481 | 0.0 | 4.73 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.05 Other | | 0.1421 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 99239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99239 -1592.9073 -1592.9073 -1318.2856 3348.7235 -3739.5111 -3564.0691 -1592.9073 0 99300 -1592.9167 -1592.9167 -192.46505 75.734095 -168.83211 -484.29714 -1592.9167 0 99400 -1592.917 -1592.917 -2.7218126 1.4201795 -5.5496834 -4.0359339 -1592.917 0 99500 -1592.917 -1592.917 -0.9201031 -0.50276301 -1.9135311 -0.3440152 -1592.917 0 99600 -1592.917 -1592.917 -0.0087912441 -0.038567308 0.060269657 -0.048076081 -1592.917 0 99700 -1592.917 -1592.917 0.1684368 0.100028 0.19372089 0.21156152 -1592.917 0 99800 -1592.917 -1592.917 0.0010769252 -0.0012220699 0.0037915262 0.00066131939 -1592.917 0 99900 -1592.917 -1592.917 1.9294975e-05 4.728413e-05 -1.9390057e-05 2.9990851e-05 -1592.917 0 99991 -1592.917 -1592.917 -9.1591407e-07 -1.1050567e-06 -7.4647241e-07 -8.9621306e-07 -1592.917 0 Loop time of 2.20304 on 1 procs for 752 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 = -1592.90725123 -1592.91699754 -1592.91699754 Force two-norm initial, final = 7.17984 1.91889e-09 Force max component initial, final = 4.29507 1.26874e-09 Final line search alpha, max atom move = 1 1.26874e-09 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6746 | 1.6746 | 1.6746 | 0.0 | 76.01 Neigh | 0.16504 | 0.16504 | 0.16504 | 0.0 | 7.49 Comm | 0.099846 | 0.099846 | 0.099846 | 0.0 | 4.53 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.04 Other | | 0.2626 | | | 11.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 99991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99991 -1592.9059 -1592.9059 55.098377 3759.278 -3696.4334 102.45046 -1592.9059 0 100000 -1592.907 -1592.907 7.8401393 12.344342 3.5224706 7.6536049 -1592.907 0 100100 -1592.907 -1592.907 -0.42098356 -0.69909369 1.4737466 -2.0376036 -1592.907 0 100172 -1592.907 -1592.907 0.25815943 0.68573275 0.26755266 -0.17880713 -1592.907 0 Loop time of 0.599993 on 1 procs for 181 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 = -1592.90589396 -1592.9070134 -1592.9070134 Force two-norm initial, final = 6.05593 0.000880601 Force max component initial, final = 4.31724 0.000787309 Final line search alpha, max atom move = 1 0.000787309 Iterations, force evaluations = 181 362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47736 | 0.47736 | 0.47736 | 0.0 | 79.56 Neigh | 0.044073 | 0.044073 | 0.044073 | 0.0 | 7.35 Comm | 0.010841 | 0.010841 | 0.010841 | 0.0 | 1.81 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.04 Other | | 0.06746 | | | 11.24 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: 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 = 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 : 100172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100172 -1592.4526 -1592.4526 1948.6934 3935.8132 -3302.0638 5212.3309 -1592.4526 0 100200 -1592.4694 -1592.4694 -74.971841 17.804957 -126.90808 -115.8124 -1592.4694 0 100300 -1592.4707 -1592.4707 -8.4274363 -22.076209 0.32918686 -3.5352865 -1592.4707 0 100400 -1592.4707 -1592.4707 -1.8232201 -0.11289581 -2.0487264 -3.3080379 -1592.4707 0 100500 -1592.4707 -1592.4707 -0.53957661 -2.8168387 0.35066729 0.84744154 -1592.4707 0 100600 -1592.4707 -1592.4707 -0.039446051 0.082113987 -0.06697166 -0.13348048 -1592.4707 0 100674 -1592.4707 -1592.4707 -0.22102099 -0.13712375 -0.083444016 -0.44249521 -1592.4707 0 Loop time of 1.22498 on 1 procs for 502 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 = -1592.4525923 -1592.47072683 -1592.47072683 Force two-norm initial, final = 8.60169 0.00056414 Force max component initial, final = 5.98599 0.000508146 Final line search alpha, max atom move = 1 0.000508146 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82778 | 0.82778 | 0.82778 | 0.0 | 67.58 Neigh | 0.27526 | 0.27526 | 0.27526 | 0.0 | 22.47 Comm | 0.047015 | 0.047015 | 0.047015 | 0.0 | 3.84 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.04 Other | | 0.07426 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 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 : 100674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100674 -1591.5449 -1591.5449 3937.4033 3659.4453 -2650.1248 10802.889 -1591.5449 0 100700 -1591.6065 -1591.6065 -216.66196 355.49041 -307.4218 -698.05448 -1591.6065 0 100800 -1591.6148 -1591.6148 183.95511 115.05972 162.7081 274.09752 -1591.6148 0 100900 -1591.615 -1591.615 29.235272 41.602323 13.125172 32.978321 -1591.615 0 101000 -1591.615 -1591.615 -22.391191 -50.21354 -32.929515 15.969483 -1591.615 0 101100 -1591.615 -1591.615 0.70589586 -0.2116475 1.8475585 0.48177659 -1591.615 0 101200 -1591.615 -1591.615 -0.37791285 -0.15906158 0.66399311 -1.6386701 -1591.615 0 101300 -1591.615 -1591.615 0.077793828 0.25666802 -0.1036702 0.080383668 -1591.615 0 101400 -1591.615 -1591.615 0.32625388 0.60990207 0.51668455 -0.14782499 -1591.615 0 101500 -1591.615 -1591.615 0.089784683 -0.020592513 0.16630917 0.12363739 -1591.615 0 101600 -1591.615 -1591.615 -0.00093055943 -0.0058966251 0.00045253243 0.0026524144 -1591.615 0 101700 -1591.615 -1591.615 4.2666681e-05 -0.0043661675 0.0068014182 -0.0023072506 -1591.615 0 101800 -1591.615 -1591.615 -6.9506104e-07 2.2958903e-05 -1.3911867e-05 -1.1132219e-05 -1591.615 0 101900 -1591.615 -1591.615 -1.5555509e-07 -6.1045747e-07 1.7727927e-07 -3.3487063e-08 -1591.615 0 101981 -1591.615 -1591.615 -9.7035584e-09 -1.8743895e-09 -2.5607146e-08 -1.6291398e-09 -1591.615 0 Loop time of 4.22706 on 1 procs for 1307 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 = -1591.54486639 -1591.61501238 -1591.61501238 Force two-norm initial, final = 13.9685 4.12868e-11 Force max component initial, final = 12.4084 2.94284e-11 Final line search alpha, max atom move = 1 2.94284e-11 Iterations, force evaluations = 1307 2614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1121 | 3.1121 | 3.1121 | 0.0 | 73.62 Neigh | 0.53694 | 0.53694 | 0.53694 | 0.0 | 12.70 Comm | 0.10052 | 0.10052 | 0.10052 | 0.0 | 2.38 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.01 Modify | 0.0077517 | 0.0077517 | 0.0077517 | 0.0 | 0.18 Other | | 0.4695 | | | 11.11 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: 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 = 241 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101981 -1590.3178 -1590.3178 5537.4464 2992.1291 -1889.6153 15509.825 -1590.3178 0 102000 -1590.435 -1590.435 817.32136 385.54915 440.34602 1626.0689 -1590.435 0 102100 -1590.4525 -1590.4525 -47.485911 -147.49433 -47.443179 52.479779 -1590.4525 0 102200 -1590.4529 -1590.4529 -20.727918 -31.75136 -54.540988 24.108596 -1590.4529 0 102300 -1590.4529 -1590.4529 -5.890595 -11.985964 -3.4569655 -2.2288559 -1590.4529 0 102400 -1590.4529 -1590.4529 3.5518274 3.5316544 1.3155781 5.8082497 -1590.4529 0 102500 -1590.4529 -1590.4529 0.19405271 0.22919816 0.22864032 0.12431967 -1590.4529 0 102600 -1590.4529 -1590.4529 0.035847127 0.23629186 -0.15101257 0.022262091 -1590.4529 0 102700 -1590.4529 -1590.4529 0.14258462 0.033292273 0.11306219 0.2813994 -1590.4529 0 102800 -1590.4529 -1590.4529 0.031878404 0.043297861 -0.015087041 0.067424392 -1590.4529 0 102900 -1590.4529 -1590.4529 -1.9981531e-05 -1.4447906e-06 -0.00029696668 0.00023846687 -1590.4529 0 103000 -1590.4529 -1590.4529 3.384423e-05 3.0626796e-05 5.1373968e-05 1.9531925e-05 -1590.4529 0 103100 -1590.4529 -1590.4529 2.1905972e-08 -3.5944698e-08 6.9287903e-08 3.237471e-08 -1590.4529 0 103200 -1590.4529 -1590.4529 -1.2050477e-08 -1.6763574e-08 -6.2909164e-09 -1.3096941e-08 -1590.4529 0 103300 -1590.4529 -1590.4529 4.4231716e-09 -3.174693e-08 3.152088e-10 4.4701237e-08 -1590.4529 0 103369 -1590.4529 -1590.4529 6.1494691e-09 2.2876473e-08 8.3344083e-10 -5.2615069e-09 -1590.4529 0 Loop time of 3.88302 on 1 procs for 1388 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 = -1590.31780463 -1590.45294428 -1590.45294428 Force two-norm initial, final = 19.0471 3.26597e-11 Force max component initial, final = 17.8211 2.62992e-11 Final line search alpha, max atom move = 1 2.62992e-11 Iterations, force evaluations = 1388 2776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9399 | 2.9399 | 2.9399 | 0.0 | 75.71 Neigh | 0.5047 | 0.5047 | 0.5047 | 0.0 | 13.00 Comm | 0.088441 | 0.088441 | 0.088441 | 0.0 | 2.28 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.01 Modify | 0.0015261 | 0.0015261 | 0.0015261 | 0.0 | 0.04 Other | | 0.3482 | | | 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: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 254 Dangerous builds = 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 : 103369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103369 -1588.9574 -1588.9574 6489.9127 2098.4488 -1159.9803 18531.27 -1588.9574 0 103400 -1589.1262 -1589.1262 -685.52881 230.32826 -1642.1099 -644.80476 -1589.1262 0 103500 -1589.1381 -1589.1381 3.5310574 60.725972 -45.91764 -4.2151604 -1589.1381 0 103600 -1589.1388 -1589.1388 11.405495 27.202451 -35.05989 42.073925 -1589.1388 0 103700 -1589.1388 -1589.1388 3.4119563 11.730911 1.6712387 -3.1662805 -1589.1388 0 103800 -1589.1388 -1589.1388 -10.066299 -2.2089718 -17.641753 -10.348172 -1589.1388 0 103900 -1589.1388 -1589.1388 1.1465951 2.0300673 -2.509065 3.9187829 -1589.1388 0 104000 -1589.1388 -1589.1388 0.083946379 0.0098218951 0.095454171 0.14656307 -1589.1388 0 104068 -1589.1388 -1589.1388 0.031723597 0.01420326 0.018765912 0.06220162 -1589.1388 0 Loop time of 2.2001 on 1 procs for 699 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 = -1588.95735208 -1589.13880869 -1589.13880869 Force two-norm initial, final = 22.3764 0.000114621 Force max component initial, final = 21.3032 7.14979e-05 Final line search alpha, max atom move = 1 7.14979e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4531 | 1.4531 | 1.4531 | 0.0 | 66.05 Neigh | 0.5268 | 0.5268 | 0.5268 | 0.0 | 23.94 Comm | 0.081934 | 0.081934 | 0.081934 | 0.0 | 3.72 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.03 Other | | 0.1374 | | | 6.24 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 259 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 : 104068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104068 -1587.6108 -1587.6108 6678.647 1247.2942 -705.29361 19493.94 -1587.6108 0 104100 -1587.7917 -1587.7917 -571.94375 -4437.3333 3822.6377 -1101.1357 -1587.7917 0 104200 -1587.8056 -1587.8056 -15.90238 -13.758761 -19.882561 -14.065819 -1587.8056 0 104300 -1587.8056 -1587.8056 -5.393428 -32.974101 -7.1546066 23.948423 -1587.8056 0 104400 -1587.8057 -1587.8057 2.3226171 -1.3542492 2.3841949 5.9379057 -1587.8057 0 104500 -1587.8057 -1587.8057 1.8575444 2.1179332 1.9472817 1.5074184 -1587.8057 0 104600 -1587.8057 -1587.8057 0.00080855353 -0.12337254 -0.50044043 0.62623863 -1587.8057 0 104700 -1587.8057 -1587.8057 0.0068302205 0.2836929 -0.20413689 -0.059065356 -1587.8057 0 104797 -1587.8057 -1587.8057 0.13818978 0.13805932 0.2120044 0.064505604 -1587.8057 0 Loop time of 1.74318 on 1 procs for 729 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 = -1587.61075255 -1587.80565763 -1587.80565763 Force two-norm initial, final = 23.4052 0.000403472 Force max component initial, final = 22.423 0.000244005 Final line search alpha, max atom move = 1 0.000244005 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2423 | 1.2423 | 1.2423 | 0.0 | 71.27 Neigh | 0.32492 | 0.32492 | 0.32492 | 0.0 | 18.64 Comm | 0.050829 | 0.050829 | 0.050829 | 0.0 | 2.92 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.04 Other | | 0.1242 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 203 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 : 104797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104797 -1586.36 -1586.36 6312.6962 351.1276 -377.88269 18964.844 -1586.36 0 104800 -1586.386 -1586.386 7495.6153 2960.5307 2158.4165 17367.899 -1586.386 0 104900 -1586.5414 -1586.5414 294.6619 513.76551 180.08204 190.13815 -1586.5414 0 105000 -1586.5418 -1586.5418 -13.483549 -17.922853 8.906819 -31.434612 -1586.5418 0 105100 -1586.5418 -1586.5418 -42.210344 -18.744698 -51.851809 -56.034524 -1586.5418 0 105200 -1586.5418 -1586.5418 -2.8732583 -0.9392188 -7.8318397 0.15128352 -1586.5418 0 105300 -1586.5418 -1586.5418 1.7865423 0.8774187 3.1328229 1.3493852 -1586.5418 0 105400 -1586.5418 -1586.5418 0.050424443 0.0039514616 0.21948746 -0.072165591 -1586.5418 0 105423 -1586.5418 -1586.5418 -0.082244569 -0.026988335 -0.19326178 -0.026483596 -1586.5418 0 Loop time of 1.68527 on 1 procs for 626 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 = -1586.36001946 -1586.54182681 -1586.54182681 Force two-norm initial, final = 22.7127 0.00025195 Force max component initial, final = 21.8282 0.000222566 Final line search alpha, max atom move = 1 0.000222566 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0672 | 1.0672 | 1.0672 | 0.0 | 63.32 Neigh | 0.34786 | 0.34786 | 0.34786 | 0.0 | 20.64 Comm | 0.062127 | 0.062127 | 0.062127 | 0.0 | 3.69 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.04 Other | | 0.2073 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 245 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 : 105423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105423 -1585.2388 -1585.2388 5841.5385 -40.684731 -161.30608 17726.606 -1585.2388 0 105500 -1585.3912 -1585.3912 -163.18848 -451.12944 -24.589005 -13.846996 -1585.3912 0 105600 -1585.3952 -1585.3952 -61.718781 -41.585201 17.513959 -161.0851 -1585.3952 0 105700 -1585.3953 -1585.3953 4.4517152 7.8675386 4.0954889 1.3921182 -1585.3953 0 105800 -1585.3953 -1585.3953 -3.8947183 -4.4070216 5.4619993 -12.739133 -1585.3953 0 105900 -1585.3953 -1585.3953 -1.7345852 -1.2938581 -2.5437692 -1.3661284 -1585.3953 0 106000 -1585.3953 -1585.3953 0.35202267 0.40214714 0.060151916 0.59376894 -1585.3953 0 106079 -1585.3953 -1585.3953 -0.027881586 -0.068536316 0.21671586 -0.2318243 -1585.3953 0 Loop time of 2.66929 on 1 procs for 656 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 = -1585.23881233 -1585.3953303 -1585.3953303 Force two-norm initial, final = 21.2041 0.000592963 Force max component initial, final = 20.4157 0.000266983 Final line search alpha, max atom move = 1 0.000266983 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6589 | 1.6589 | 1.6589 | 0.0 | 62.15 Neigh | 0.70433 | 0.70433 | 0.70433 | 0.0 | 26.39 Comm | 0.092811 | 0.092811 | 0.092811 | 0.0 | 3.48 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.03 Other | | 0.2123 | | | 7.95 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: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 271 Dangerous builds = 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 : 106079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106079 -1584.2609 -1584.2609 5181.486 -373.61252 -43.817441 15961.888 -1584.2609 0 106100 -1584.3742 -1584.3742 -391.15779 -604.77351 -480.51576 -88.184099 -1584.3742 0 106200 -1584.387 -1584.387 58.947064 97.480056 20.640184 58.720952 -1584.387 0 106300 -1584.3872 -1584.3872 -31.838731 -36.315771 -36.467807 -22.732614 -1584.3872 0 106400 -1584.3872 -1584.3872 -28.740794 -99.817012 11.89003 1.7046001 -1584.3872 0 106500 -1584.3872 -1584.3872 -0.0027062918 -0.0085619213 0.0015552307 -0.001112185 -1584.3872 0 106600 -1584.3872 -1584.3872 -0.010284644 -0.0062014768 -0.016733131 -0.0079193234 -1584.3872 0 106700 -1584.3872 -1584.3872 -0.0017597267 -0.0062303077 -0.0043481431 0.0052992708 -1584.3872 0 106800 -1584.3872 -1584.3872 -3.3311783e-05 6.4337978e-05 -0.00015591046 -8.3628693e-06 -1584.3872 0 106900 -1584.3872 -1584.3872 -3.0904851e-07 2.0263314e-06 -1.5494714e-07 -2.7985297e-06 -1584.3872 0 106946 -1584.3872 -1584.3872 -1.1989459e-07 1.6766947e-07 -5.7783235e-07 5.0479097e-08 -1584.3872 0 Loop time of 2.92598 on 1 procs for 867 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 = -1584.26087396 -1584.38722133 -1584.38722133 Force two-norm initial, final = 19.0821 6.97865e-10 Force max component initial, final = 18.3943 6.66221e-10 Final line search alpha, max atom move = 1 6.66221e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2807 | 2.2807 | 2.2807 | 0.0 | 77.95 Neigh | 0.25538 | 0.25538 | 0.25538 | 0.0 | 8.73 Comm | 0.076951 | 0.076951 | 0.076951 | 0.0 | 2.63 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.01 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.04 Other | | 0.3116 | | | 10.65 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: 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 = 201 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 : 106946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106946 -1583.4268 -1583.4268 4443.5929 -560.50983 9.3396684 13881.949 -1583.4268 0 107000 -1583.5187 -1583.5187 -666.46543 -310.56508 -944.80016 -744.03105 -1583.5187 0 107100 -1583.5227 -1583.5227 -26.513598 -63.278904 30.379133 -46.641023 -1583.5227 0 107200 -1583.5228 -1583.5228 -3.5348751 -14.720335 -21.738416 25.854126 -1583.5228 0 107300 -1583.5228 -1583.5228 -9.0241193 -9.1188005 1.3252321 -19.278789 -1583.5228 0 107400 -1583.5228 -1583.5228 2.2017092 4.65808 2.6110554 -0.66400771 -1583.5228 0 107500 -1583.5228 -1583.5228 0.18994208 0.026733479 -0.00098579089 0.54407856 -1583.5228 0 107600 -1583.5228 -1583.5228 -0.085770119 -0.086701404 -0.088764367 -0.081844587 -1583.5228 0 107700 -1583.5228 -1583.5228 0.014160338 0.010227736 0.015677485 0.016575794 -1583.5228 0 107800 -1583.5228 -1583.5228 0.00051994854 0.00030215869 0.0038918347 -0.0026341478 -1583.5228 0 Loop time of 2.93909 on 1 procs for 854 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 = -1583.42679191 -1583.52282414 -1583.52282414 Force two-norm initial, final = 16.5983 1.21063e-05 Force max component initial, final = 16.0064 4.48942e-06 Final line search alpha, max atom move = 1 4.48942e-06 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0655 | 2.0655 | 2.0655 | 0.0 | 70.28 Neigh | 0.53897 | 0.53897 | 0.53897 | 0.0 | 18.34 Comm | 0.075959 | 0.075959 | 0.075959 | 0.0 | 2.58 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.03 Other | | 0.2575 | | | 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: 59412 ave 59412 max 59412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59412 Ave neighs/atom = 512.172 Neighbor list builds = 230 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107800 -1582.7283 -1582.7283 3682.9634 -687.96939 17.88849 11718.971 -1582.7283 0 107900 -1582.7974 -1582.7974 -182.85074 218.07375 457.81583 -1224.4418 -1582.7974 0 108000 -1582.7976 -1582.7976 -19.485609 -36.901475 -26.689517 5.1341657 -1582.7976 0 108100 -1582.7976 -1582.7976 0.3731071 1.4594867 0.094567689 -0.43473307 -1582.7976 0 108200 -1582.7976 -1582.7976 2.0666091 -1.7159718 4.4338374 3.4819616 -1582.7976 0 108300 -1582.7976 -1582.7976 -0.95259903 -0.59956439 -1.8620666 -0.39616614 -1582.7976 0 108400 -1582.7976 -1582.7976 -0.031713088 -0.042972103 -0.052155428 -1.1733029e-05 -1582.7976 0 108406 -1582.7976 -1582.7976 -0.019505408 0.049215749 -0.017967902 -0.089764072 -1582.7976 0 Loop time of 2.52995 on 1 procs for 606 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 = -1582.7282869 -1582.79763118 -1582.79763118 Force two-norm initial, final = 14.022 0.000124735 Force max component initial, final = 13.5191 0.000103553 Final line search alpha, max atom move = 1 0.000103553 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7824 | 1.7824 | 1.7824 | 0.0 | 70.45 Neigh | 0.47879 | 0.47879 | 0.47879 | 0.0 | 18.92 Comm | 0.10343 | 0.10343 | 0.10343 | 0.0 | 4.09 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.03 Other | | 0.1644 | | | 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: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 208 Dangerous builds = 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 : 108406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108406 -1582.1579 -1582.1579 2985.6557 -706.93462 45.845562 9618.0562 -1582.1579 0 108500 -1582.2049 -1582.2049 -47.965849 -54.484784 -70.056463 -19.356301 -1582.2049 0 108600 -1582.2052 -1582.2052 4.6200629 2.683814 6.8710485 4.3053262 -1582.2052 0 108700 -1582.2052 -1582.2052 -4.7971927 -19.474397 1.4709327 3.6118862 -1582.2052 0 108800 -1582.2052 -1582.2052 -8.6120613 -12.682225 -16.395412 3.2414528 -1582.2052 0 108900 -1582.2052 -1582.2052 -0.0096408554 0.0089307915 -0.18813054 0.15027719 -1582.2052 0 109000 -1582.2052 -1582.2052 -0.0019787128 0.0090916519 -0.0091746598 -0.0058531304 -1582.2052 0 109100 -1582.2052 -1582.2052 0.028626975 -0.02439757 0.093388475 0.016890022 -1582.2052 0 109200 -1582.2052 -1582.2052 -4.5520428e-06 1.192647e-05 -8.6955487e-06 -1.6887049e-05 -1582.2052 0 109300 -1582.2052 -1582.2052 -1.1786022e-09 -6.4944399e-09 9.6033716e-08 -9.3075083e-08 -1582.2052 0 109322 -1582.2052 -1582.2052 1.5432766e-08 -2.7440621e-08 2.1915297e-08 5.1823623e-08 -1582.2052 0 Loop time of 2.60592 on 1 procs for 916 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 = -1582.1578998 -1582.20520714 -1582.20520714 Force two-norm initial, final = 11.5165 8.64599e-11 Force max component initial, final = 11.1003 5.98101e-11 Final line search alpha, max atom move = 1 5.98101e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8248 | 1.8248 | 1.8248 | 0.0 | 70.03 Neigh | 0.47516 | 0.47516 | 0.47516 | 0.0 | 18.23 Comm | 0.068435 | 0.068435 | 0.068435 | 0.0 | 2.63 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.013784 | 0.013784 | 0.013784 | 0.0 | 0.53 Other | | 0.2234 | | | 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: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 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 : 109322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109322 -1581.7088 -1581.7088 2346.5814 -614.50317 60.568532 7593.679 -1581.7088 0 109400 -1581.738 -1581.738 -259.21518 -196.78203 -74.321784 -506.54171 -1581.738 0 109500 -1581.7386 -1581.7386 -2.9049347 -6.5293812 5.2275957 -7.4130187 -1581.7386 0 109600 -1581.7386 -1581.7386 20.654656 26.174295 25.609637 10.180037 -1581.7386 0 109700 -1581.7387 -1581.7387 0.13763282 -0.076519751 0.31531672 0.17410149 -1581.7387 0 109800 -1581.7387 -1581.7387 -0.0033641468 0.025368448 -0.041954264 0.006493375 -1581.7387 0 109900 -1581.7387 -1581.7387 0.0093610363 0.041610184 0.016717955 -0.03024503 -1581.7387 0 110000 -1581.7387 -1581.7387 0.00028054696 0.0006242599 -0.00011563641 0.00033301739 -1581.7387 0 110100 -1581.7387 -1581.7387 2.22592e-06 1.5621949e-06 3.3178653e-06 1.7976998e-06 -1581.7387 0 110173 -1581.7387 -1581.7387 -5.8316097e-08 -6.3751174e-08 -1.1677372e-07 5.5766025e-09 -1581.7387 0 Loop time of 2.89677 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 = -1581.70876042 -1581.7386521 -1581.7386521 Force two-norm initial, final = 9.09581 1.59651e-10 Force max component initial, final = 8.76706 1.34853e-10 Final line search alpha, max atom move = 1 1.34853e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0943 | 2.0943 | 2.0943 | 0.0 | 72.30 Neigh | 0.44272 | 0.44272 | 0.44272 | 0.0 | 15.28 Comm | 0.10994 | 0.10994 | 0.10994 | 0.0 | 3.80 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.04 Other | | 0.2486 | | | 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 190 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110173 -1581.3744 -1581.3744 1721.4656 -508.8501 65.118777 5608.1282 -1581.3744 0 110200 -1581.3895 -1581.3895 -106.99991 -177.45208 -1049.2999 905.75225 -1581.3895 0 110300 -1581.3911 -1581.3911 -42.652524 10.077343 -71.569444 -66.465472 -1581.3911 0 110400 -1581.3911 -1581.3911 4.9769765 9.3222442 4.0829405 1.5257448 -1581.3911 0 110500 -1581.3911 -1581.3911 -0.43030843 -0.31639497 -0.50474564 -0.4697847 -1581.3911 0 110600 -1581.3911 -1581.3911 -0.52386201 -1.6342885 -0.95668733 1.0193898 -1581.3911 0 110700 -1581.3911 -1581.3911 -0.058702808 0.16867443 -0.18348576 -0.16129709 -1581.3911 0 110800 -1581.3911 -1581.3911 -0.10130812 -0.25089254 0.0001824118 -0.053214226 -1581.3911 0 110900 -1581.3911 -1581.3911 -0.053170006 -0.17128917 -0.21721193 0.22899109 -1581.3911 0 111000 -1581.3911 -1581.3911 0.017316469 -0.079712822 0.062155527 0.069506704 -1581.3911 0 111100 -1581.3911 -1581.3911 0.00090094884 0.006387891 -0.0054811998 0.0017961554 -1581.3911 0 111200 -1581.3911 -1581.3911 0.00012134757 4.2695136e-05 0.00021598522 0.00010536234 -1581.3911 0 111208 -1581.3911 -1581.3911 3.4203878e-05 2.8540627e-05 4.3297611e-05 3.0773395e-05 -1581.3911 0 Loop time of 3.69583 on 1 procs for 1035 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 = -1581.37435967 -1581.39112249 -1581.39112249 Force two-norm initial, final = 6.72457 7.22202e-08 Force max component initial, final = 6.47659 5.00125e-08 Final line search alpha, max atom move = 1 5.00125e-08 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8617 | 2.8617 | 2.8617 | 0.0 | 77.43 Neigh | 0.43964 | 0.43964 | 0.43964 | 0.0 | 11.90 Comm | 0.12763 | 0.12763 | 0.12763 | 0.0 | 3.45 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.01 Modify | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.03 Other | | 0.2654 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 111208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111208 -1581.1503 -1581.1503 1105.076 -360.14486 -37.58047 3712.9534 -1581.1503 0 111300 -1581.1577 -1581.1577 20.67063 7.2697115 35.614221 19.127958 -1581.1577 0 111400 -1581.1578 -1581.1578 -7.7298018 -12.435017 4.3014114 -15.0558 -1581.1578 0 111500 -1581.1578 -1581.1578 -3.8934791 -12.437479 -9.0571597 9.8142018 -1581.1578 0 111600 -1581.1578 -1581.1578 0.853529 1.001927 0.73734636 0.82131362 -1581.1578 0 111700 -1581.1578 -1581.1578 -0.036086677 -0.17239875 0.029895436 0.034243287 -1581.1578 0 111800 -1581.1578 -1581.1578 -0.41677209 -0.57643406 -0.40918723 -0.26469498 -1581.1578 0 111825 -1581.1578 -1581.1578 -0.248285 -0.46970782 -0.12434811 -0.15079906 -1581.1578 0 Loop time of 2.05863 on 1 procs for 617 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 = -1581.1502768 -1581.15778329 -1581.15778329 Force two-norm initial, final = 4.45601 0.000698341 Force max component initial, final = 4.28888 0.000542651 Final line search alpha, max atom move = 1 0.000542651 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6113 | 1.6113 | 1.6113 | 0.0 | 78.27 Neigh | 0.20895 | 0.20895 | 0.20895 | 0.0 | 10.15 Comm | 0.06867 | 0.06867 | 0.06867 | 0.0 | 3.34 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.04 Other | | 0.1689 | | | 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: 59422 ave 59422 max 59422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59422 Ave neighs/atom = 512.259 Neighbor list builds = 156 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111825 -1581.0334 -1581.0334 559.2475 -224.33745 -6.5692219 1908.6492 -1581.0334 0 111900 -1581.0354 -1581.0354 33.495332 116.82142 62.945545 -79.28097 -1581.0354 0 112000 -1581.0355 -1581.0355 4.9907402 5.8923257 7.1835244 1.8963704 -1581.0355 0 112100 -1581.0355 -1581.0355 -3.0921693 -8.7131904 -6.9549422 6.3916246 -1581.0355 0 112200 -1581.0355 -1581.0355 -0.062756032 0.2411753 0.09949481 -0.52893821 -1581.0355 0 112300 -1581.0355 -1581.0355 0.13904985 0.28607938 0.11430375 0.016766433 -1581.0355 0 112400 -1581.0355 -1581.0355 -0.078309704 -0.17809425 0.00088594943 -0.057720815 -1581.0355 0 112500 -1581.0355 -1581.0355 -0.024211408 0.0187994 -0.036085048 -0.055348574 -1581.0355 0 112600 -1581.0355 -1581.0355 0.0090373342 0.011076353 0.0066617975 0.0093738515 -1581.0355 0 112700 -1581.0355 -1581.0355 1.5785096e-07 4.7890816e-07 7.9079268e-06 -7.9132821e-06 -1581.0355 0 112764 -1581.0355 -1581.0355 -8.7916052e-07 -1.0391509e-06 -1.0860077e-07 -1.4897298e-06 -1581.0355 0 Loop time of 2.40488 on 1 procs for 939 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 = -1581.03341308 -1581.03547084 -1581.03547084 Force two-norm initial, final = 2.29715 2.40024e-09 Force max component initial, final = 2.20503 1.72106e-09 Final line search alpha, max atom move = 1 1.72106e-09 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8374 | 1.8374 | 1.8374 | 0.0 | 76.40 Neigh | 0.26474 | 0.26474 | 0.26474 | 0.0 | 11.01 Comm | 0.090497 | 0.090497 | 0.090497 | 0.0 | 3.76 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.05 Other | | 0.2109 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59351 ave 59351 max 59351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59351 Ave neighs/atom = 511.647 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 : 112764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112764 -1581.0218 -1581.0218 113.02689 75.923467 5.7751158 257.38209 -1581.0218 0 112800 -1581.0218 -1581.0218 -1.0000115 2.35526 -6.4688809 1.1135863 -1581.0218 0 112900 -1581.0218 -1581.0218 0.8000457 0.0068357213 0.79221459 1.6010868 -1581.0218 0 113000 -1581.0218 -1581.0218 -0.015476221 0.085602002 -0.11785161 -0.014179055 -1581.0218 0 113100 -1581.0218 -1581.0218 -0.015060949 0.086832765 -0.044728353 -0.08728726 -1581.0218 0 113200 -1581.0218 -1581.0218 0.021298585 -0.040368165 0.078130621 0.0261333 -1581.0218 0 113300 -1581.0218 -1581.0218 0.0047230077 0.0024111531 0.0052249918 0.0065328782 -1581.0218 0 113400 -1581.0218 -1581.0218 0.00073279969 0.00065967401 0.0007945115 0.00074421354 -1581.0218 0 113500 -1581.0218 -1581.0218 -9.7532442e-07 -5.5670795e-05 5.2549878e-05 1.9494392e-07 -1581.0218 0 113537 -1581.0218 -1581.0218 6.0360715e-06 2.8047389e-06 9.8990439e-06 5.4044318e-06 -1581.0218 0 Loop time of 2.6066 on 1 procs for 773 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 = -1581.02176289 -1581.02179589 -1581.02179589 Force two-norm initial, final = 0.318 1.35052e-08 Force max component initial, final = 0.297371 1.14372e-08 Final line search alpha, max atom move = 1 1.14372e-08 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1595 | 2.1595 | 2.1595 | 0.0 | 82.85 Neigh | 0.09902 | 0.09902 | 0.09902 | 0.0 | 3.80 Comm | 0.085534 | 0.085534 | 0.085534 | 0.0 | 3.28 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.04 Other | | 0.2614 | | | 10.03 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: 59359 ave 59359 max 59359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59359 Ave neighs/atom = 511.716 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113537 -1581.1141 -1581.1141 -417.22761 160.39363 8.7927086 -1420.8692 -1581.1141 0 113600 -1581.1152 -1581.1152 57.985794 7.780956 90.554 75.622424 -1581.1152 0 113700 -1581.1153 -1581.1153 4.5352958 -4.756374 9.2043752 9.1578862 -1581.1153 0 113800 -1581.1153 -1581.1153 -0.20118847 -0.56180966 0.19083654 -0.23259228 -1581.1153 0 113900 -1581.1153 -1581.1153 -1.359358 -1.2411097 -1.5773918 -1.2595725 -1581.1153 0 114000 -1581.1153 -1581.1153 -0.6196508 -0.89569103 -0.79043132 -0.17283006 -1581.1153 0 114100 -1581.1153 -1581.1153 0.022938579 -0.0033639994 0.049700875 0.022478861 -1581.1153 0 114188 -1581.1153 -1581.1153 -0.0014873655 0.00080910104 -0.00081807666 -0.0044531209 -1581.1153 0 Loop time of 2.35705 on 1 procs for 651 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 = -1581.1140655 -1581.11526445 -1581.11526445 Force two-norm initial, final = 1.70941 6.34986e-06 Force max component initial, final = 1.64165 5.14506e-06 Final line search alpha, max atom move = 1 5.14506e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7449 | 1.7449 | 1.7449 | 0.0 | 74.03 Neigh | 0.31727 | 0.31727 | 0.31727 | 0.0 | 13.46 Comm | 0.11213 | 0.11213 | 0.11213 | 0.0 | 4.76 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.03 Other | | 0.1819 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59391 ave 59391 max 59391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59391 Ave neighs/atom = 511.991 Neighbor list builds = 148 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 : 114188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114188 -1581.3128 -1581.3128 -962.62675 264.28774 -37.144649 -3115.0233 -1581.3128 0 114200 -1581.3173 -1581.3173 133.38863 21.396445 202.83133 175.93813 -1581.3173 0 114300 -1581.3184 -1581.3184 39.0207 89.077863 42.101511 -14.117273 -1581.3184 0 114400 -1581.3184 -1581.3184 -0.71094663 -7.0554655 -1.0100972 5.9327228 -1581.3184 0 114500 -1581.3184 -1581.3184 -1.0766112 -0.3442462 -1.3956147 -1.4899725 -1581.3184 0 114600 -1581.3184 -1581.3184 0.10463457 -0.14812354 0.23635021 0.22567705 -1581.3184 0 114700 -1581.3184 -1581.3184 0.08462932 0.066346954 0.019420958 0.16812005 -1581.3184 0 114800 -1581.3184 -1581.3184 -1.6350057e-05 -0.00010867916 8.660509e-05 -2.6976096e-05 -1581.3184 0 114870 -1581.3184 -1581.3184 -5.8661765e-05 -3.4804408e-05 -0.00027095969 0.00012977881 -1581.3184 0 Loop time of 1.58402 on 1 procs for 682 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 = -1581.31283871 -1581.31844994 -1581.31844994 Force two-norm initial, final = 3.73202 3.50351e-07 Force max component initial, final = 3.59883 3.13007e-07 Final line search alpha, max atom move = 1 3.13007e-07 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1366 | 1.1366 | 1.1366 | 0.0 | 71.75 Neigh | 0.26787 | 0.26787 | 0.26787 | 0.0 | 16.91 Comm | 0.062987 | 0.062987 | 0.062987 | 0.0 | 3.98 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.05 Other | | 0.1157 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59392 ave 59392 max 59392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59392 Ave neighs/atom = 512 Neighbor list builds = 176 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114870 -1581.6215 -1581.6215 -1448.9445 391.86528 -21.575808 -4717.1231 -1581.6215 0 114900 -1581.6338 -1581.6338 -85.211649 -368.75593 154.52096 -41.399971 -1581.6338 0 115000 -1581.6347 -1581.6347 -3.3867798 -6.2185812 5.5841466 -9.5259047 -1581.6347 0 115100 -1581.6347 -1581.6347 2.2604237 -1.8287394 11.364374 -2.7543629 -1581.6347 0 115200 -1581.6347 -1581.6347 -0.96966795 -0.92180444 -1.6943374 -0.29286197 -1581.6347 0 115300 -1581.6347 -1581.6347 -0.043034434 -0.16779027 0.091780611 -0.053093645 -1581.6347 0 115400 -1581.6347 -1581.6347 -0.054321335 -0.013123282 -0.099516263 -0.05032446 -1581.6347 0 115500 -1581.6347 -1581.6347 0.012381269 -0.05791729 0.087444028 0.0076170702 -1581.6347 0 115600 -1581.6347 -1581.6347 -0.00063353371 -0.00015084906 -0.0010196021 -0.00073014994 -1581.6347 0 115700 -1581.6347 -1581.6347 -1.3027929e-06 2.3238352e-06 3.1268585e-05 -3.7500799e-05 -1581.6347 0 115780 -1581.6347 -1581.6347 -2.9271393e-07 -3.7112599e-07 -2.6252815e-07 -2.4448765e-07 -1581.6347 0 Loop time of 2.27209 on 1 procs for 910 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 = -1581.62151863 -1581.63470501 -1581.63470501 Force two-norm initial, final = 5.65231 9.16366e-10 Force max component initial, final = 5.44904 4.28619e-10 Final line search alpha, max atom move = 1 4.28619e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7069 | 1.7069 | 1.7069 | 0.0 | 75.12 Neigh | 0.25914 | 0.25914 | 0.25914 | 0.0 | 11.41 Comm | 0.077453 | 0.077453 | 0.077453 | 0.0 | 3.41 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.04 Other | | 0.2274 | | | 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: 59368 ave 59368 max 59368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59368 Ave neighs/atom = 511.793 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 : 115780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115780 -1582.0443 -1582.0443 -2024.1443 459.73775 -135.94798 -6396.2227 -1582.0443 0 115800 -1582.0649 -1582.0649 839.28167 175.64091 1127.4106 1214.7935 -1582.0649 0 115900 -1582.0685 -1582.0685 -55.029693 -118.19174 -147.89522 100.99788 -1582.0685 0 116000 -1582.0687 -1582.0687 13.333499 23.158893 -7.4862235 24.327827 -1582.0687 0 116100 -1582.0687 -1582.0687 -4.806051 4.9639173 -5.5598394 -13.822231 -1582.0687 0 116200 -1582.0687 -1582.0687 -7.2951949 -13.990708 -2.043631 -5.8512455 -1582.0687 0 116300 -1582.0687 -1582.0687 -0.010628001 0.065276513 -0.01775364 -0.079406876 -1582.0687 0 116400 -1582.0687 -1582.0687 -0.034268209 0.014355018 -0.035503569 -0.081656078 -1582.0687 0 116500 -1582.0687 -1582.0687 0.00031582926 9.9827721e-06 0.00023924073 0.00069826427 -1582.0687 0 116600 -1582.0687 -1582.0687 9.9876351e-08 -6.4087444e-08 2.2324972e-07 1.4046678e-07 -1582.0687 0 116615 -1582.0687 -1582.0687 9.362753e-07 4.3658636e-07 2.2660345e-08 2.3495792e-06 -1582.0687 0 Loop time of 2.23945 on 1 procs for 835 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 = -1582.04430597 -1582.06867608 -1582.06867608 Force two-norm initial, final = 7.65499 2.80497e-09 Force max component initial, final = 7.3872 2.71357e-09 Final line search alpha, max atom move = 1 2.71357e-09 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5768 | 1.5768 | 1.5768 | 0.0 | 70.41 Neigh | 0.29428 | 0.29428 | 0.29428 | 0.0 | 13.14 Comm | 0.099283 | 0.099283 | 0.099283 | 0.0 | 4.43 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.04 Other | | 0.268 | | | 11.97 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: 59376 ave 59376 max 59376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59376 Ave neighs/atom = 511.862 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 : 116615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116615 -1582.5878 -1582.5878 -2470.188 570.96023 -27.861967 -7953.6624 -1582.5878 0 116700 -1582.6257 -1582.6257 -697.61597 -908.38028 -931.71303 -252.75458 -1582.6257 0 116800 -1582.6265 -1582.6265 5.5261297 6.5224747 8.0629495 1.992965 -1582.6265 0 116900 -1582.6265 -1582.6265 -6.5280863 -13.421924 0.17673172 -6.339067 -1582.6265 0 117000 -1582.6265 -1582.6265 -0.090262479 0.12826816 -1.273125 0.87406939 -1582.6265 0 117100 -1582.6265 -1582.6265 -0.10953906 -2.2694035 0.70713933 1.233647 -1582.6265 0 117200 -1582.6265 -1582.6265 -0.84138538 -0.99401849 -0.72771786 -0.80241977 -1582.6265 0 117300 -1582.6265 -1582.6265 0.065633541 -0.0053300376 0.062838307 0.13939235 -1582.6265 0 117400 -1582.6265 -1582.6265 -0.0044660409 0.0050716066 -0.019447793 0.00097806335 -1582.6265 0 117500 -1582.6265 -1582.6265 -0.00010396513 -0.00081118568 0.00049171099 7.579289e-06 -1582.6265 0 117539 -1582.6265 -1582.6265 -4.3975923e-06 -1.3924722e-05 8.5206894e-06 -7.7887439e-06 -1582.6265 0 Loop time of 2.85943 on 1 procs for 924 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 = -1582.58781284 -1582.62646237 -1582.62646237 Force two-norm initial, final = 9.52031 4.24681e-08 Force max component initial, final = 9.18338 1.60716e-08 Final line search alpha, max atom move = 1 1.60716e-08 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.048 | 2.048 | 2.048 | 0.0 | 71.62 Neigh | 0.4706 | 0.4706 | 0.4706 | 0.0 | 16.46 Comm | 0.10738 | 0.10738 | 0.10738 | 0.0 | 3.76 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.04 Other | | 0.2322 | | | 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: 59392 ave 59392 max 59392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59392 Ave neighs/atom = 512 Neighbor list builds = 232 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117539 -1583.2583 -1583.2583 -2997.6469 561.43652 -22.272142 -9532.1052 -1583.2583 0 117600 -1583.313 -1583.313 -739.43346 -487.54012 -1112.1596 -618.6007 -1583.313 0 117700 -1583.3149 -1583.3149 -13.8588 -26.849959 4.7522511 -19.478691 -1583.3149 0 117800 -1583.315 -1583.315 -1.3374842 -3.1710689 3.3200771 -4.1614606 -1583.315 0 117900 -1583.315 -1583.315 2.1180323 1.4566768 2.018642 2.8787782 -1583.315 0 118000 -1583.315 -1583.315 2.2170967 3.574141 2.7757754 0.30137377 -1583.315 0 118100 -1583.315 -1583.315 -0.039620149 0.092909677 -0.11290067 -0.098869458 -1583.315 0 118200 -1583.315 -1583.315 -0.0032117429 -0.010728248 0.0084305226 -0.007337503 -1583.315 0 118300 -1583.315 -1583.315 -5.3035621e-06 -5.5826696e-06 -3.9219903e-06 -6.4060265e-06 -1583.315 0 118380 -1583.315 -1583.315 -9.0777608e-09 -1.5184536e-08 1.179748e-08 -2.3846226e-08 -1583.315 0 Loop time of 1.5763 on 1 procs for 841 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 = -1583.25831319 -1583.31498425 -1583.31498425 Force two-norm initial, final = 11.402 5.29375e-11 Force max component initial, final = 11.0021 2.75237e-11 Final line search alpha, max atom move = 1 2.75237e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1376 | 1.1376 | 1.1376 | 0.0 | 72.17 Neigh | 0.25039 | 0.25039 | 0.25039 | 0.0 | 15.88 Comm | 0.058118 | 0.058118 | 0.058118 | 0.0 | 3.69 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.06 Other | | 0.1291 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59368 ave 59368 max 59368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59368 Ave neighs/atom = 511.793 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 : 118380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118380 -1584.0632 -1584.0632 -3504.3717 534.02921 -7.387985 -11039.756 -1584.0632 0 118400 -1584.1289 -1584.1289 335.66172 616.20293 -316.76167 707.54389 -1584.1289 0 118500 -1584.1407 -1584.1407 -75.572057 -125.68699 -84.813332 -16.215846 -1584.1407 0 118600 -1584.1411 -1584.1411 11.683637 33.709472 36.897698 -35.55626 -1584.1411 0 118700 -1584.1412 -1584.1412 -5.5287969 -5.5840275 -17.04256 6.0401968 -1584.1412 0 118800 -1584.1412 -1584.1412 -3.0279559 -4.9037268 -7.9022462 3.7221053 -1584.1412 0 118900 -1584.1412 -1584.1412 -0.040080917 -0.067353121 -0.0074811237 -0.045408506 -1584.1412 0 119000 -1584.1412 -1584.1412 0.0096057629 0.0074537166 0.0054295915 0.015933981 -1584.1412 0 119100 -1584.1412 -1584.1412 0.010497556 0.012998685 0.0030263513 0.015467631 -1584.1412 0 119200 -1584.1412 -1584.1412 2.961928e-05 2.9436926e-05 1.8188898e-05 4.1232017e-05 -1584.1412 0 119289 -1584.1412 -1584.1412 -3.1855939e-08 -2.1284225e-09 -2.5799669e-08 -6.7639726e-08 -1584.1412 0 Loop time of 1.86312 on 1 procs for 909 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 = -1584.06324566 -1584.14115526 -1584.14115526 Force two-norm initial, final = 13.2027 9.72028e-11 Force max component initial, final = 12.737 7.80393e-11 Final line search alpha, max atom move = 1 7.80393e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3457 | 1.3457 | 1.3457 | 0.0 | 72.23 Neigh | 0.27347 | 0.27347 | 0.27347 | 0.0 | 14.68 Comm | 0.066973 | 0.066973 | 0.066973 | 0.0 | 3.59 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.01 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.05 Other | | 0.1757 | | | 9.43 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: 59400 ave 59400 max 59400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59400 Ave neighs/atom = 512.069 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 : 119289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119289 -1585.0072 -1585.0072 -4034.2894 370.68522 14.058527 -12487.612 -1585.0072 0 119300 -1585.0875 -1585.0875 -1012.6286 -3839.8914 -1056.7786 1858.7842 -1585.0875 0 119400 -1585.1089 -1585.1089 242.73544 -210.25995 401.21181 537.25447 -1585.1089 0 119500 -1585.1094 -1585.1094 5.7416037 -30.149917 -6.9275639 54.302292 -1585.1094 0 119600 -1585.1095 -1585.1095 -0.52637307 -13.187078 12.003287 -0.39532809 -1585.1095 0 119700 -1585.1095 -1585.1095 0.91502103 5.3577099 -6.8614689 4.2488222 -1585.1095 0 119800 -1585.1095 -1585.1095 -0.16212817 -0.18064548 -0.10158493 -0.20415409 -1585.1095 0 119900 -1585.1095 -1585.1095 0.062325791 -0.13335612 0.15843984 0.16189365 -1585.1095 0 120000 -1585.1095 -1585.1095 0.00099858304 0.018225171 -0.0098180666 -0.0054113557 -1585.1095 0 120100 -1585.1095 -1585.1095 0.00015207083 -0.00031396239 0.0005384568 0.00023171807 -1585.1095 0 120200 -1585.1095 -1585.1095 4.0699747e-06 4.481122e-06 3.8049868e-06 3.9238154e-06 -1585.1095 0 120300 -1585.1095 -1585.1095 3.367901e-07 3.7014393e-07 4.1881024e-07 2.2141612e-07 -1585.1095 0 120310 -1585.1095 -1585.1095 -6.7953942e-08 -1.4652876e-07 1.2098904e-07 -1.783221e-07 -1585.1095 0 Loop time of 2.51622 on 1 procs for 1021 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 = -1585.00721046 -1585.10946207 -1585.10946207 Force two-norm initial, final = 14.9281 3.60706e-10 Force max component initial, final = 14.4006 2.05643e-10 Final line search alpha, max atom move = 1 2.05643e-10 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7171 | 1.7171 | 1.7171 | 0.0 | 68.24 Neigh | 0.4817 | 0.4817 | 0.4817 | 0.0 | 19.14 Comm | 0.099744 | 0.099744 | 0.099744 | 0.0 | 3.96 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.01 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.04 Other | | 0.2164 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 310 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120310 -1586.0911 -1586.0911 -4534.7232 105.09299 72.424797 -13781.687 -1586.0911 0 120400 -1586.215 -1586.215 -607.27941 195.87752 -868.0766 -1149.6392 -1586.215 0 120500 -1586.2182 -1586.2182 235.5345 333.1598 202.87292 170.57077 -1586.2182 0 120600 -1586.2182 -1586.2182 -8.8305778 -2.1921798 -25.32156 1.022006 -1586.2182 0 120700 -1586.2183 -1586.2183 -6.034744 -5.1632205 -10.510073 -2.430939 -1586.2183 0 120800 -1586.2183 -1586.2183 0.71232147 -0.91872152 0.77365493 2.282031 -1586.2183 0 120900 -1586.2183 -1586.2183 -1.5492499 -4.2716795 -0.54883202 0.17276166 -1586.2183 0 121000 -1586.2183 -1586.2183 0.016634497 -0.10416686 0.21957821 -0.065507853 -1586.2183 0 121100 -1586.2183 -1586.2183 -0.049472959 -0.0092924566 -0.078311518 -0.060814902 -1586.2183 0 121200 -1586.2183 -1586.2183 -5.2462227e-05 6.2838832e-05 -0.00028883686 6.8611349e-05 -1586.2183 0 121300 -1586.2183 -1586.2183 -1.2234327e-06 -1.3872109e-05 2.3079639e-05 -1.2877828e-05 -1586.2183 0 121338 -1586.2183 -1586.2183 -6.3780301e-07 -5.2123779e-07 -3.8580541e-07 -1.0063658e-06 -1586.2183 0 Loop time of 2.67583 on 1 procs for 1028 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 = -1586.09114239 -1586.21825813 -1586.21825813 Force two-norm initial, final = 16.4747 2.18243e-09 Force max component initial, final = 15.8843 1.15994e-09 Final line search alpha, max atom move = 1 1.15994e-09 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8439 | 1.8439 | 1.8439 | 0.0 | 68.91 Neigh | 0.51097 | 0.51097 | 0.51097 | 0.0 | 19.10 Comm | 0.11658 | 0.11658 | 0.11658 | 0.0 | 4.36 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.01 Modify | 0.001106 | 0.001106 | 0.001106 | 0.0 | 0.04 Other | | 0.203 | | | 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: 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 = 314 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121338 -1587.3016 -1587.3016 -4911.9377 -222.38034 227.65597 -14741.089 -1587.3016 0 121400 -1587.4462 -1587.4462 164.77434 350.28566 -112.43629 256.47364 -1587.4462 0 121500 -1587.4509 -1587.4509 -44.081362 -130.20303 -31.891601 29.850547 -1587.4509 0 121600 -1587.4509 -1587.4509 4.8323271 -0.8520989 8.4864069 6.8626733 -1587.4509 0 121700 -1587.4509 -1587.4509 -2.2622256 -1.8667181 -3.1280488 -1.7919098 -1587.4509 0 121800 -1587.4509 -1587.4509 0.095298396 0.45133059 0.023951548 -0.18938695 -1587.4509 0 121900 -1587.4509 -1587.4509 -0.41347019 -0.28315915 -0.51683961 -0.44041179 -1587.4509 0 122000 -1587.4509 -1587.4509 -0.0011147793 0.22678762 -0.0020339823 -0.22809798 -1587.4509 0 122072 -1587.4509 -1587.4509 0.25424986 0.16930241 0.32116502 0.27228214 -1587.4509 0 Loop time of 2.21033 on 1 procs for 734 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 = -1587.30160925 -1587.45091586 -1587.45091586 Force two-norm initial, final = 17.6349 0.000544501 Force max component initial, final = 16.9801 0.000369738 Final line search alpha, max atom move = 1 0.000369738 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5035 | 1.5035 | 1.5035 | 0.0 | 68.02 Neigh | 0.42088 | 0.42088 | 0.42088 | 0.0 | 19.04 Comm | 0.077279 | 0.077279 | 0.077279 | 0.0 | 3.50 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.04 Other | | 0.2077 | | | 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: 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 = 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 : 122072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122072 -1588.6052 -1588.6052 -5160.6769 -730.62411 454.78553 -15206.192 -1588.6052 0 122100 -1588.7546 -1588.7546 -258.96143 -180.38017 -176.31808 -420.18605 -1588.7546 0 122200 -1588.7659 -1588.7659 -15.806782 -18.361621 -67.846894 38.788169 -1588.7659 0 122300 -1588.7684 -1588.7684 -8.6411679 -1.3341397 4.9306971 -29.520061 -1588.7684 0 122400 -1588.7684 -1588.7684 -3.8299856 -34.428015 8.6556889 14.282369 -1588.7684 0 122500 -1588.7684 -1588.7684 -5.2846352 -1.377093 -1.0989216 -13.377891 -1588.7684 0 122600 -1588.7684 -1588.7684 -1.2589565 -0.2500339 -1.3458911 -2.1809445 -1588.7684 0 122700 -1588.7684 -1588.7684 -0.0074346317 -0.0064410317 -0.0028712212 -0.012991642 -1588.7684 0 122800 -1588.7684 -1588.7684 -0.00011072822 5.2549227e-05 -0.00025698549 -0.0001277484 -1588.7684 0 122872 -1588.7684 -1588.7684 -2.0915761e-06 -3.8950686e-06 -5.3722881e-07 -1.8424309e-06 -1588.7684 0 Loop time of 2.18276 on 1 procs for 800 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 = -1588.60519057 -1588.76839697 -1588.76839697 Force two-norm initial, final = 18.2259 5.01412e-09 Force max component initial, final = 17.5049 4.48049e-09 Final line search alpha, max atom move = 1 4.48049e-09 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5675 | 1.5675 | 1.5675 | 0.0 | 71.81 Neigh | 0.28984 | 0.28984 | 0.28984 | 0.0 | 13.28 Comm | 0.11826 | 0.11826 | 0.11826 | 0.0 | 5.42 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.04 Other | | 0.2061 | | | 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: 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 = 288 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 : 122872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122872 -1589.9351 -1589.9351 -5146.983 -1388.848 814.86429 -14866.965 -1589.9351 0 122900 -1590.0793 -1590.0793 197.62331 311.51493 -32.139857 313.49487 -1590.0793 0 123000 -1590.0926 -1590.0926 81.595431 583.59043 -673.52439 334.72026 -1590.0926 0 123100 -1590.0933 -1590.0933 9.7483075 -12.573823 -10.095649 51.914395 -1590.0933 0 123200 -1590.0934 -1590.0934 -16.397703 -13.199377 -12.747096 -23.246637 -1590.0934 0 123300 -1590.0934 -1590.0934 -6.1953602 -28.914452 2.988866 7.3395049 -1590.0934 0 123400 -1590.0934 -1590.0934 -0.11042895 -0.11401118 -0.16148953 -0.055786148 -1590.0934 0 123500 -1590.0934 -1590.0934 0.00041633732 0.00076750184 0.00045083566 3.0674458e-05 -1590.0934 0 123600 -1590.0934 -1590.0934 1.1062811e-05 -0.0008021377 -0.00035352442 0.0011888506 -1590.0934 0 123693 -1590.0934 -1590.0934 1.7478907e-07 2.1662115e-07 2.2654859e-07 8.119748e-08 -1590.0934 0 Loop time of 2.76455 on 1 procs for 821 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 = -1589.93506806 -1590.09336134 -1590.09336134 Force two-norm initial, final = 17.9021 3.8354e-10 Force max component initial, final = 17.1035 2.60475e-10 Final line search alpha, max atom move = 1 2.60475e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9376 | 1.9376 | 1.9376 | 0.0 | 70.09 Neigh | 0.47894 | 0.47894 | 0.47894 | 0.0 | 17.32 Comm | 0.10587 | 0.10587 | 0.10587 | 0.0 | 3.83 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.04 Other | | 0.2409 | | | 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: 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 = 263 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 : 123693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123693 -1591.1744 -1591.1744 -4815.3274 -2198.1945 1298.9558 -13546.743 -1591.1744 0 123700 -1591.2619 -1591.2619 -71.742366 -392.6908 -781.65715 959.12085 -1591.2619 0 123800 -1591.3037 -1591.3037 91.7892 60.1106 135.49802 79.758976 -1591.3037 0 123900 -1591.3046 -1591.3046 27.323679 21.899023 32.556367 27.515646 -1591.3046 0 124000 -1591.3046 -1591.3046 8.1146213 30.579524 -14.393078 8.1574179 -1591.3046 0 124100 -1591.3046 -1591.3046 -0.98196387 -0.15949392 -1.0191447 -1.767253 -1591.3046 0 124200 -1591.3046 -1591.3046 -0.30745851 -1.8179072 1.5873176 -0.69178601 -1591.3046 0 124300 -1591.3046 -1591.3046 0.12455445 0.39378602 -0.031485684 0.011363027 -1591.3046 0 124359 -1591.3046 -1591.3046 -0.02047025 0.044023329 -0.10785791 0.0024238347 -1591.3046 0 Loop time of 1.90743 on 1 procs for 666 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 = -1591.1744419 -1591.30458877 -1591.30458877 Force two-norm initial, final = 16.4835 0.00021507 Force max component initial, final = 15.5754 0.000123936 Final line search alpha, max atom move = 1 0.000123936 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2412 | 1.2412 | 1.2412 | 0.0 | 65.07 Neigh | 0.40953 | 0.40953 | 0.40953 | 0.0 | 21.47 Comm | 0.094306 | 0.094306 | 0.094306 | 0.0 | 4.94 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.04 Other | | 0.1614 | | | 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: 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 = 243 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 : 124359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124359 -1592.1712 -1592.1712 -3800.3761 -2959.2863 2040.8885 -10482.73 -1592.1712 0 124400 -1592.2444 -1592.2444 -184.5652 -231.46463 -237.05051 -85.180447 -1592.2444 0 124500 -1592.2496 -1592.2496 41.602674 -131.72754 34.870208 221.66536 -1592.2496 0 124600 -1592.2497 -1592.2497 -15.273587 -10.315867 -13.49799 -22.006904 -1592.2497 0 124700 -1592.2497 -1592.2497 13.155666 6.0889557 15.242009 18.136033 -1592.2497 0 124800 -1592.2497 -1592.2497 -0.94445882 1.2821251 1.1453658 -5.2608673 -1592.2497 0 124900 -1592.2497 -1592.2497 -0.053312389 -0.041707614 -0.045164195 -0.073065357 -1592.2497 0 125000 -1592.2497 -1592.2497 -0.00074012297 -0.0032932018 0.0060043932 -0.0049315603 -1592.2497 0 125100 -1592.2497 -1592.2497 -0.00013245364 -0.00020873102 -5.0830774e-05 -0.00013779912 -1592.2497 0 125156 -1592.2497 -1592.2497 1.9608327e-07 -1.9582838e-07 1.3765214e-06 -5.9244316e-07 -1592.2497 0 Loop time of 2.63388 on 1 procs for 797 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 = -1592.17118447 -1592.24974295 -1592.24974295 Force two-norm initial, final = 13.2271 1.74396e-09 Force max component initial, final = 12.0462 1.58096e-09 Final line search alpha, max atom move = 1 1.58096e-09 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9365 | 1.9365 | 1.9365 | 0.0 | 73.52 Neigh | 0.33488 | 0.33488 | 0.33488 | 0.0 | 12.71 Comm | 0.13054 | 0.13054 | 0.13054 | 0.0 | 4.96 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.04 Other | | 0.2308 | | | 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: 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 = 200 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 : 125156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125156 -1592.7735 -1592.7735 -2370.8425 -3715.9951 2817.849 -6214.3814 -1592.7735 0 125200 -1592.7987 -1592.7987 -201.91407 120.73348 -160.06348 -566.41221 -1592.7987 0 125300 -1592.8007 -1592.8007 50.239259 79.161384 138.12978 -66.573388 -1592.8007 0 125400 -1592.8007 -1592.8007 6.1658318 9.6616724 -0.95869112 9.7945141 -1592.8007 0 125500 -1592.8007 -1592.8007 0.022495744 -0.46498877 3.3883386 -2.8558626 -1592.8007 0 125600 -1592.8007 -1592.8007 0.082845696 0.53236539 0.24371957 -0.52754787 -1592.8007 0 125700 -1592.8007 -1592.8007 0.074661135 0.089942754 0.52659823 -0.39255758 -1592.8007 0 125800 -1592.8007 -1592.8007 -0.0024669389 0.049486827 -0.002951268 -0.053936376 -1592.8007 0 125853 -1592.8007 -1592.8007 -0.0086063947 0.0016984653 -0.049977874 0.022460225 -1592.8007 0 Loop time of 1.73126 on 1 procs for 697 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 = -1592.77345104 -1592.80068727 -1592.80068727 Force two-norm initial, final = 9.17564 6.56666e-05 Force max component initial, final = 7.13845 5.73831e-05 Final line search alpha, max atom move = 1 5.73831e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1922 | 1.1922 | 1.1922 | 0.0 | 68.87 Neigh | 0.29957 | 0.29957 | 0.29957 | 0.0 | 17.30 Comm | 0.085588 | 0.085588 | 0.085588 | 0.0 | 4.94 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.05 Other | | 0.1529 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 125853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125853 -1592.9145 -1592.9145 -492.62793 -3756.304 3560.836 -1282.4158 -1592.9145 0 125900 -1592.9166 -1592.9166 -154.63316 -179.78172 -62.171967 -221.94579 -1592.9166 0 126000 -1592.9167 -1592.9167 3.2745689 7.9085049 -0.70145791 2.6166598 -1592.9167 0 126100 -1592.9167 -1592.9167 -0.3971036 -0.51276779 -0.31762967 -0.36091333 -1592.9167 0 126200 -1592.9167 -1592.9167 -0.24102871 -0.087079051 -0.27872929 -0.35727779 -1592.9167 0 126300 -1592.9167 -1592.9167 -0.00024058742 -0.00017756191 -0.00028796554 -0.00025623483 -1592.9167 0 126400 -1592.9167 -1592.9167 3.7219667e-06 -6.8588952e-06 1.9442487e-05 -1.4176911e-06 -1592.9167 0 126439 -1592.9167 -1592.9167 -1.0076213e-06 -6.8084955e-07 -7.7590832e-07 -1.5661059e-06 -1592.9167 0 Loop time of 1.60343 on 1 procs for 586 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 = -1592.91450111 -1592.91669115 -1592.91669115 Force two-norm initial, final = 6.14039 2.1958e-09 Force max component initial, final = 4.31389 1.7986e-09 Final line search alpha, max atom move = 1 1.7986e-09 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2766 | 1.2766 | 1.2766 | 0.0 | 79.62 Neigh | 0.13152 | 0.13152 | 0.13152 | 0.0 | 8.20 Comm | 0.06304 | 0.06304 | 0.06304 | 0.0 | 3.93 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.04 Other | | 0.1314 | | | 8.19 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: 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 = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126439 -1592.6024 -1592.6024 1353.2548 256.47595 205.72327 3597.5651 -1592.6024 0 126500 -1592.6106 -1592.6106 -29.766752 -82.364697 11.548355 -18.483915 -1592.6106 0 126600 -1592.6108 -1592.6108 -1.2344198 -0.52714801 -1.280769 -1.8953425 -1592.6108 0 126700 -1592.6108 -1592.6108 -2.7798165 -4.6925568 -1.6671374 -1.9797552 -1592.6108 0 126800 -1592.6108 -1592.6108 -0.32647102 -1.1056949 0.11539618 0.010885631 -1592.6108 0 126900 -1592.6108 -1592.6108 0.086628932 -0.30790372 0.20907227 0.35871825 -1592.6108 0 127000 -1592.6108 -1592.6108 0.045621908 0.068474111 0.0022091957 0.066182416 -1592.6108 0 127100 -1592.6108 -1592.6108 0.011843718 0.01066085 0.07865608 -0.053785776 -1592.6108 0 127200 -1592.6108 -1592.6108 -0.00058544066 -0.0016589106 0.00015674885 -0.00025416022 -1592.6108 0 127300 -1592.6108 -1592.6108 -0.00021872441 -0.00014999248 0.00045524838 -0.00096142914 -1592.6108 0 127400 -1592.6108 -1592.6108 -2.7796474e-07 -1.9294136e-06 4.1743596e-07 6.7808344e-07 -1592.6108 0 127441 -1592.6108 -1592.6108 4.177566e-08 6.7139398e-08 2.2567397e-08 3.5620184e-08 -1592.6108 0 Loop time of 2.34376 on 1 procs for 1002 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 = -1592.60240484 -1592.61080715 -1592.61080715 Force two-norm initial, final = 4.33695 1.94237e-10 Force max component initial, final = 4.1314 7.71126e-11 Final line search alpha, max atom move = 1 7.71126e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6978 | 1.6978 | 1.6978 | 0.0 | 72.44 Neigh | 0.3695 | 0.3695 | 0.3695 | 0.0 | 15.77 Comm | 0.072104 | 0.072104 | 0.072104 | 0.0 | 3.08 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.0012186 | 0.0012186 | 0.0012186 | 0.0 | 0.05 Other | | 0.2029 | | | 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: 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 = 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 : 127441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127441 -1592.2886 -1592.2886 1409.1498 -3350.2832 3787.1476 3790.5851 -1592.2886 0 127500 -1592.2983 -1592.2983 -147.23957 -132.73608 -3.8032979 -305.17933 -1592.2983 0 127600 -1592.2987 -1592.2987 10.476552 3.4101264 20.255706 7.7638233 -1592.2987 0 127700 -1592.2987 -1592.2987 -0.51581015 -1.2145162 -0.086633481 -0.24628078 -1592.2987 0 127800 -1592.2987 -1592.2987 0.032931138 -3.9647104 -1.0127889 5.0762927 -1592.2987 0 127900 -1592.2987 -1592.2987 0.061125565 0.25861869 -0.1096145 0.034372507 -1592.2987 0 128000 -1592.2987 -1592.2987 0.0044100486 -0.030746395 0.0005472514 0.04342929 -1592.2987 0 128100 -1592.2987 -1592.2987 -0.012223158 -0.019943581 -0.016274008 -0.00045188553 -1592.2987 0 128200 -1592.2987 -1592.2987 -0.00055977136 -0.0074600009 0.0055917605 0.00018892626 -1592.2987 0 128232 -1592.2987 -1592.2987 -0.00064142308 -0.0017328566 0.0020967029 -0.0022881156 -1592.2987 0 Loop time of 2.49007 on 1 procs for 791 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 = -1592.28862483 -1592.2987013 -1592.2987013 Force two-norm initial, final = 7.37704 4.09714e-06 Force max component initial, final = 4.35358 2.62786e-06 Final line search alpha, max atom move = 1 2.62786e-06 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8493 | 1.8493 | 1.8493 | 0.0 | 74.27 Neigh | 0.23475 | 0.23475 | 0.23475 | 0.0 | 9.43 Comm | 0.1583 | 0.1583 | 0.1583 | 0.0 | 6.36 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.04 Other | | 0.2465 | | | 9.90 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: 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 = 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 : 128232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128232 -1591.7643 -1591.7643 2381.9791 -2946.0047 3716.647 6375.2951 -1591.7643 0 128300 -1591.7885 -1591.7885 31.372587 263.94717 -282.24833 112.41893 -1591.7885 0 128400 -1591.7894 -1591.7894 -6.1868004 16.30135 -15.179146 -19.682605 -1591.7894 0 128500 -1591.7894 -1591.7894 -5.1284188 -3.2518539 -11.834264 -0.29913824 -1591.7894 0 128600 -1591.7894 -1591.7894 0.69329979 0.80962713 0.52699699 0.74327527 -1591.7894 0 128700 -1591.7894 -1591.7894 -0.12447948 -0.36610643 0.42301743 -0.43034945 -1591.7894 0 128800 -1591.7894 -1591.7894 -0.066506956 0.41929996 -0.50947368 -0.10934715 -1591.7894 0 128900 -1591.7894 -1591.7894 -0.12979527 -0.25953812 -0.060172232 -0.06967545 -1591.7894 0 128911 -1591.7894 -1591.7894 0.017192873 0.068319361 -0.026631379 0.0098906375 -1591.7894 0 Loop time of 1.54569 on 1 procs for 679 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 = -1591.76425079 -1591.78943092 -1591.78943092 Force two-norm initial, final = 9.38418 9.9368e-05 Force max component initial, final = 7.3231 7.85103e-05 Final line search alpha, max atom move = 1 7.85103e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1285 | 1.1285 | 1.1285 | 0.0 | 73.01 Neigh | 0.20959 | 0.20959 | 0.20959 | 0.0 | 13.56 Comm | 0.05259 | 0.05259 | 0.05259 | 0.0 | 3.40 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.05 Other | | 0.154 | | | 9.96 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: 59764 ave 59764 max 59764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59764 Ave neighs/atom = 515.207 Neighbor list builds = 183 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128911 -1591.1806 -1591.1806 2717.8666 -2444.0008 3282.2714 7315.3291 -1591.1806 0 129000 -1591.2124 -1591.2124 -337.9246 -310.81 -205.21126 -497.75255 -1591.2124 0 129100 -1591.2126 -1591.2126 -29.070945 12.441716 -70.331264 -29.323286 -1591.2126 0 129200 -1591.2126 -1591.2126 9.0793404 16.131944 9.0390555 2.0670218 -1591.2126 0 129300 -1591.2126 -1591.2126 -0.87014368 1.5756944 -2.2297493 -1.9563761 -1591.2126 0 129400 -1591.2126 -1591.2126 -0.083460048 -0.032555138 -0.018015534 -0.19980947 -1591.2126 0 129500 -1591.2126 -1591.2126 0.0064507145 -0.021114765 0.013711658 0.026755251 -1591.2126 0 129600 -1591.2126 -1591.2126 -0.00093662691 -0.0073669127 -0.0027092413 0.0072662733 -1591.2126 0 129680 -1591.2126 -1591.2126 3.1067735e-05 2.481194e-05 7.8118537e-05 -9.7272708e-06 -1591.2126 0 Loop time of 2.28054 on 1 procs for 769 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 = -1591.18063204 -1591.21259638 -1591.21259638 Force two-norm initial, final = 9.94626 9.64304e-08 Force max component initial, final = 8.40468 8.97637e-08 Final line search alpha, max atom move = 1 8.97637e-08 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6188 | 1.6188 | 1.6188 | 0.0 | 70.98 Neigh | 0.40195 | 0.40195 | 0.40195 | 0.0 | 17.63 Comm | 0.081639 | 0.081639 | 0.081639 | 0.0 | 3.58 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.04 Other | | 0.1771 | | | 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: 59748 ave 59748 max 59748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59748 Ave neighs/atom = 515.069 Neighbor list builds = 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 : 129680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129680 -1590.6313 -1590.6313 2579.4197 -2017.9406 2744.2233 7011.9764 -1590.6313 0 129700 -1590.6572 -1590.6572 285.69222 -136.42507 545.52069 447.98104 -1590.6572 0 129800 -1590.6603 -1590.6603 -11.709167 6.3065644 -20.300255 -21.133811 -1590.6603 0 129900 -1590.6605 -1590.6605 -0.45483408 4.4926348 -6.6232757 0.76613865 -1590.6605 0 130000 -1590.6605 -1590.6605 -5.5225068 -0.88604775 -8.8858643 -6.7956083 -1590.6605 0 130100 -1590.6605 -1590.6605 0.24394375 1.1092343 0.061815396 -0.43921846 -1590.6605 0 130200 -1590.6605 -1590.6605 0.13112724 0.10965722 0.36948454 -0.085760043 -1590.6605 0 130300 -1590.6605 -1590.6605 -0.065344317 -0.28034892 0.042721919 0.041594046 -1590.6605 0 130319 -1590.6605 -1590.6605 -0.10340135 -0.12661222 -0.11463974 -0.068952092 -1590.6605 0 Loop time of 1.9962 on 1 procs for 639 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 = -1590.63134197 -1590.66051196 -1590.66051196 Force two-norm initial, final = 9.26915 0.000251169 Force max component initial, final = 8.05813 0.000145554 Final line search alpha, max atom move = 1 0.000145554 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3717 | 1.3717 | 1.3717 | 0.0 | 68.72 Neigh | 0.37626 | 0.37626 | 0.37626 | 0.0 | 18.85 Comm | 0.068781 | 0.068781 | 0.068781 | 0.0 | 3.45 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.04 Other | | 0.1785 | | | 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: 59676 ave 59676 max 59676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59676 Ave neighs/atom = 514.448 Neighbor list builds = 222 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 : 130319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130319 -1590.1693 -1590.1693 2216.9094 -1501.7083 2196.5616 5955.8749 -1590.1693 0 130400 -1590.1902 -1590.1902 -16.641759 -52.725217 39.218164 -36.418222 -1590.1902 0 130500 -1590.1905 -1590.1905 -2.1881411 2.4777697 -9.1687914 0.12659846 -1590.1905 0 130600 -1590.1905 -1590.1905 -1.0649354 -1.9038779 -0.99223949 -0.29868878 -1590.1905 0 130700 -1590.1905 -1590.1905 0.16438762 -0.1062603 0.28693651 0.31248663 -1590.1905 0 130731 -1590.1905 -1590.1905 -0.08537838 -0.013018185 0.065828968 -0.30894592 -1590.1905 0 Loop time of 1.34523 on 1 procs for 412 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 = -1590.16932223 -1590.19051686 -1590.19051686 Force two-norm initial, final = 7.76543 0.000511082 Force max component initial, final = 6.8461 0.000355113 Final line search alpha, max atom move = 1 0.000355113 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88895 | 0.88895 | 0.88895 | 0.0 | 66.08 Neigh | 0.26812 | 0.26812 | 0.26812 | 0.0 | 19.93 Comm | 0.075206 | 0.075206 | 0.075206 | 0.0 | 5.59 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.04 Other | | 0.1123 | | | 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: 59676 ave 59676 max 59676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59676 Ave neighs/atom = 514.448 Neighbor list builds = 195 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 : 130731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130731 -1589.8221 -1589.8221 1642.1358 -1072.7191 1526.1276 4472.999 -1589.8221 0 130800 -1589.834 -1589.834 27.788866 109.51301 -45.589794 19.443378 -1589.834 0 130900 -1589.8343 -1589.8343 -4.8642269 9.7086946 -44.273163 19.971788 -1589.8343 0 131000 -1589.8343 -1589.8343 2.5760158 -0.22074654 4.5144258 3.4343681 -1589.8343 0 131100 -1589.8343 -1589.8343 -0.99340659 -3.232651 2.4409266 -2.1884954 -1589.8343 0 131200 -1589.8343 -1589.8343 -0.49823745 -0.45940183 -0.21219714 -0.82311339 -1589.8343 0 131256 -1589.8343 -1589.8343 -0.16989037 -0.17692612 -0.20250148 -0.1302435 -1589.8343 0 Loop time of 1.53387 on 1 procs for 525 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 = -1589.82214406 -1589.83426498 -1589.83426498 Force two-norm initial, final = 5.77499 0.000471789 Force max component initial, final = 5.14266 0.00023285 Final line search alpha, max atom move = 1 0.00023285 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94992 | 0.94992 | 0.94992 | 0.0 | 61.93 Neigh | 0.41188 | 0.41188 | 0.41188 | 0.0 | 26.85 Comm | 0.054613 | 0.054613 | 0.054613 | 0.0 | 3.56 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.04 Other | | 0.1167 | | | 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: 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 = 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 : 131256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131256 -1589.6044 -1589.6044 1011.1949 -682.94479 907.46587 2809.0635 -1589.6044 0 131300 -1589.6091 -1589.6091 92.132381 93.995366 114.88431 67.517463 -1589.6091 0 131400 -1589.6093 -1589.6093 10.689095 12.642697 -1.2614848 20.686073 -1589.6093 0 131500 -1589.6093 -1589.6093 0.45975147 0.94651559 0.051539466 0.38119935 -1589.6093 0 131600 -1589.6093 -1589.6093 -0.12253453 -0.14982801 -0.71052413 0.49274856 -1589.6093 0 131700 -1589.6093 -1589.6093 0.16006483 0.51847626 0.63361238 -0.67189413 -1589.6093 0 131800 -1589.6093 -1589.6093 -0.23760485 0.020922221 -0.37896669 -0.35477008 -1589.6093 0 131900 -1589.6093 -1589.6093 0.010787712 -0.10179137 0.055149256 0.079005249 -1589.6093 0 132000 -1589.6093 -1589.6093 0.0062847853 0.11466962 0.075731229 -0.1715465 -1589.6093 0 132100 -1589.6093 -1589.6093 -0.00024113976 -0.00023537597 -0.00028994059 -0.00019810272 -1589.6093 0 132200 -1589.6093 -1589.6093 -2.0561049e-05 -3.2755895e-05 -5.6853555e-05 2.7926303e-05 -1589.6093 0 132207 -1589.6093 -1589.6093 7.3798758e-06 -8.1646794e-05 8.0163302e-05 2.3623119e-05 -1589.6093 0 Loop time of 2.5343 on 1 procs for 951 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 = -1589.60442707 -1589.60927552 -1589.60927552 Force two-norm initial, final = 3.61194 1.35173e-07 Force max component initial, final = 3.23013 9.38976e-08 Final line search alpha, max atom move = 1 9.38976e-08 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9305 | 1.9305 | 1.9305 | 0.0 | 76.18 Neigh | 0.27559 | 0.27559 | 0.27559 | 0.0 | 10.87 Comm | 0.085779 | 0.085779 | 0.085779 | 0.0 | 3.38 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.04 Other | | 0.2411 | | | 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: 59692 ave 59692 max 59692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59692 Ave neighs/atom = 514.586 Neighbor list builds = 125 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 : 132207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132207 -1589.5232 -1589.5232 451.27669 -228.37771 444.42647 1137.7813 -1589.5232 0 132300 -1589.5239 -1589.5239 3.1048386 11.780744 -8.1382866 5.6720579 -1589.5239 0 132400 -1589.5239 -1589.5239 0.42282191 -1.6785314 0.77504311 2.171954 -1589.5239 0 132500 -1589.5239 -1589.5239 0.64171424 3.3075527 -1.2082241 -0.17418591 -1589.5239 0 132600 -1589.5239 -1589.5239 -0.076238765 -0.2685892 -0.026480542 0.066353444 -1589.5239 0 132700 -1589.5239 -1589.5239 -0.0021273272 -0.0044641059 -0.015088955 0.013171079 -1589.5239 0 132800 -1589.5239 -1589.5239 -0.00064087107 -0.0009992703 -0.00034439614 -0.00057894677 -1589.5239 0 132900 -1589.5239 -1589.5239 -0.0002450021 -1.6912737e-05 -0.00038752319 -0.00033057037 -1589.5239 0 133000 -1589.5239 -1589.5239 5.4824423e-06 6.5330283e-06 1.6623799e-06 8.2519187e-06 -1589.5239 0 133100 -1589.5239 -1589.5239 8.2790731e-08 2.3163803e-07 2.8001548e-08 -1.1267387e-08 -1589.5239 0 133200 -1589.5239 -1589.5239 -1.222797e-07 -1.8201236e-07 -1.6601042e-07 -1.8816332e-08 -1589.5239 0 Loop time of 2.97267 on 1 procs for 993 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 = -1589.52316262 -1589.52392212 -1589.52392212 Force two-norm initial, final = 1.47607 2.84812e-10 Force max component initial, final = 1.30846 2.09328e-10 Final line search alpha, max atom move = 1 2.09328e-10 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3661 | 2.3661 | 2.3661 | 0.0 | 79.60 Neigh | 0.22751 | 0.22751 | 0.22751 | 0.0 | 7.65 Comm | 0.080465 | 0.080465 | 0.080465 | 0.0 | 2.71 Output | 0.012872 | 0.012872 | 0.012872 | 0.0 | 0.43 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.04 Other | | 0.2846 | | | 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: 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 = 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 : 133200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133200 -1589.579 -1589.579 -262.45192 108.60801 -225.44815 -670.51563 -1589.579 0 133300 -1589.5793 -1589.5793 6.377965 4.0278369 19.821495 -4.7154365 -1589.5793 0 133400 -1589.5793 -1589.5793 -0.20668141 -0.079149437 -0.27439962 -0.26649518 -1589.5793 0 133500 -1589.5793 -1589.5793 -1.389129 -2.7671657 0.038406467 -1.4386279 -1589.5793 0 133600 -1589.5793 -1589.5793 0.11729637 0.045540557 0.22130216 0.085046391 -1589.5793 0 133700 -1589.5793 -1589.5793 0.0024867659 -0.00043111441 0.0053321054 0.0025593069 -1589.5793 0 133800 -1589.5793 -1589.5793 2.659858e-05 0.00034853228 -0.00011077032 -0.00015796622 -1589.5793 0 133900 -1589.5793 -1589.5793 2.0848343e-07 -4.2864894e-07 1.1265346e-06 -7.2435402e-08 -1589.5793 0 133966 -1589.5793 -1589.5793 -9.3248475e-08 4.1971974e-07 6.8357385e-08 -7.6782255e-07 -1589.5793 0 Loop time of 2.57853 on 1 procs for 766 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 = -1589.57903088 -1589.57930171 -1589.57930171 Force two-norm initial, final = 0.851642 1.0672e-09 Force max component initial, final = 0.771136 8.83047e-10 Final line search alpha, max atom move = 1 8.83047e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0315 | 2.0315 | 2.0315 | 0.0 | 78.79 Neigh | 0.22145 | 0.22145 | 0.22145 | 0.0 | 8.59 Comm | 0.11756 | 0.11756 | 0.11756 | 0.0 | 4.56 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.04 Other | | 0.2069 | | | 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: 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 = 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 : 133966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133966 -1589.7714 -1589.7714 -876.10677 529.10962 -784.26758 -2373.1623 -1589.7714 0 134000 -1589.7746 -1589.7746 -16.628724 45.180504 -184.60358 89.536901 -1589.7746 0 134100 -1589.7748 -1589.7748 91.098813 94.841781 88.628526 89.826133 -1589.7748 0 134200 -1589.7749 -1589.7749 -11.159321 -26.615217 -34.593737 27.730992 -1589.7749 0 134300 -1589.7749 -1589.7749 -2.7155823 -4.6435576 -1.4580524 -2.0451367 -1589.7749 0 134400 -1589.7749 -1589.7749 -0.57351577 -0.32501316 -1.1011991 -0.29433504 -1589.7749 0 134477 -1589.7749 -1589.7749 -0.0018674134 -0.0077972816 -0.0041628838 0.0063579252 -1589.7749 0 Loop time of 1.4986 on 1 procs for 511 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 = -1589.77136959 -1589.77485332 -1589.77485332 Force two-norm initial, final = 3.04023 2.16981e-05 Force max component initial, final = 2.72922 8.96613e-06 Final line search alpha, max atom move = 1 8.96613e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0712 | 1.0712 | 1.0712 | 0.0 | 71.48 Neigh | 0.24067 | 0.24067 | 0.24067 | 0.0 | 16.06 Comm | 0.046608 | 0.046608 | 0.046608 | 0.0 | 3.11 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.04 Other | | 0.1393 | | | 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: 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 = 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 : 134477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134477 -1590.0945 -1590.0945 -1387.4075 1007.3748 -1314.8453 -3854.7521 -1590.0945 0 134500 -1590.1031 -1590.1031 -179.55619 -422.57522 23.826454 -139.91982 -1590.1031 0 134600 -1590.104 -1590.104 153.64671 304.08348 -94.702049 251.55868 -1590.104 0 134700 -1590.1041 -1590.1041 -4.8188416 -5.3839718 -5.3263404 -3.7462127 -1590.1041 0 134800 -1590.1041 -1590.1041 -5.7662321 -8.1430126 0.16475643 -9.32044 -1590.1041 0 134900 -1590.1041 -1590.1041 -0.0013010043 0.066630166 -0.043125356 -0.027407823 -1590.1041 0 135000 -1590.1041 -1590.1041 -0.00017605101 -0.00042683119 -0.00064368336 0.00054236151 -1590.1041 0 135100 -1590.1041 -1590.1041 5.6142012e-06 -3.7642154e-05 5.8883907e-06 4.8596367e-05 -1590.1041 0 135200 -1590.1041 -1590.1041 5.8401175e-09 -1.7860856e-08 2.2485138e-08 1.2896071e-08 -1590.1041 0 135235 -1590.1041 -1590.1041 1.3536232e-07 4.6814677e-07 -5.2071543e-08 -9.9882567e-09 -1590.1041 0 Loop time of 2.5956 on 1 procs for 758 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 = -1590.09446135 -1590.10413548 -1590.10413548 Force two-norm initial, final = 4.99698 5.94807e-10 Force max component initial, final = 4.4327 5.38233e-10 Final line search alpha, max atom move = 1 5.38233e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9246 | 1.9246 | 1.9246 | 0.0 | 74.15 Neigh | 0.26625 | 0.26625 | 0.26625 | 0.0 | 10.26 Comm | 0.10387 | 0.10387 | 0.10387 | 0.0 | 4.00 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.03 Other | | 0.2998 | | | 11.55 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: 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 = 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 : 135235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135235 -1590.5352 -1590.5352 -1942.4648 1283.1234 -1870.2233 -5240.2944 -1590.5352 0 135300 -1590.5528 -1590.5528 -173.80157 -124.57582 -267.50276 -129.32614 -1590.5528 0 135400 -1590.5532 -1590.5532 -4.7007799 50.974683 -34.800952 -30.276071 -1590.5532 0 135500 -1590.5532 -1590.5532 4.3662298 -0.78805725 14.581397 -0.69465021 -1590.5532 0 135600 -1590.5532 -1590.5532 1.1627877 5.7187197 2.1116228 -4.3419795 -1590.5532 0 135700 -1590.5532 -1590.5532 1.7958721 1.8032633 1.9769239 1.607429 -1590.5532 0 135800 -1590.5532 -1590.5532 -0.16693397 -0.12605628 -0.18728045 -0.1874652 -1590.5532 0 135900 -1590.5532 -1590.5532 0.16473418 0.094097159 0.20384345 0.19626194 -1590.5532 0 136000 -1590.5532 -1590.5532 -0.00033456171 -0.0087606737 0.0059452889 0.0018116997 -1590.5532 0 136100 -1590.5532 -1590.5532 0.00034767665 0.00037534438 0.015448124 -0.014780438 -1590.5532 0 136200 -1590.5532 -1590.5532 0.0021301079 0.0067111543 -0.0029690743 0.0026482437 -1590.5532 0 136216 -1590.5532 -1590.5532 -0.00097080231 0.0090761188 -0.0030179646 -0.0089705611 -1590.5532 0 Loop time of 2.76722 on 1 procs for 981 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 = -1590.53524048 -1590.55322184 -1590.55322184 Force two-norm initial, final = 6.79675 1.62584e-05 Force max component initial, final = 6.02511 1.04326e-05 Final line search alpha, max atom move = 1 1.04326e-05 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1237 | 2.1237 | 2.1237 | 0.0 | 76.75 Neigh | 0.31682 | 0.31682 | 0.31682 | 0.0 | 11.45 Comm | 0.1025 | 0.1025 | 0.1025 | 0.0 | 3.70 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.04 Other | | 0.2229 | | | 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: 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 = 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 : 136216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136216 -1591.068 -1591.068 -2265.3299 1736.7808 -2372.5545 -6160.2161 -1591.068 0 136300 -1591.0932 -1591.0932 -169.60365 -75.272638 -479.75683 46.21851 -1591.0932 0 136400 -1591.0937 -1591.0937 14.751848 35.395473 4.021716 4.8383543 -1591.0937 0 136500 -1591.0937 -1591.0937 8.6827451 12.162595 5.9405155 7.9451249 -1591.0937 0 136600 -1591.0937 -1591.0937 -1.0999017 -4.1876184 0.39403685 0.49387629 -1591.0937 0 136700 -1591.0937 -1591.0937 -0.040703814 -0.25713858 0.26479556 -0.12976842 -1591.0937 0 136770 -1591.0937 -1591.0937 -0.043980071 -0.16464345 0.029051459 0.0036517819 -1591.0937 0 Loop time of 1.26077 on 1 procs for 554 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 = -1591.06799226 -1591.09367643 -1591.09367643 Force two-norm initial, final = 8.12207 0.000298423 Force max component initial, final = 7.0814 0.0001892 Final line search alpha, max atom move = 1 0.0001892 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89261 | 0.89261 | 0.89261 | 0.0 | 70.80 Neigh | 0.20658 | 0.20658 | 0.20658 | 0.0 | 16.39 Comm | 0.049528 | 0.049528 | 0.049528 | 0.0 | 3.93 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.04 Other | | 0.1113 | | | 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: 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 = 196 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136770 -1591.6459 -1591.6459 -2465.109 2128.4233 -2861.3499 -6662.4005 -1591.6459 0 136800 -1591.673 -1591.673 934.07471 1077.2442 444.68414 1280.2958 -1591.673 0 136900 -1591.6758 -1591.6758 -421.02053 -213.91722 -657.09477 -392.04961 -1591.6758 0 137000 -1591.6759 -1591.6759 0.33063869 -2.3252034 3.9437009 -0.62658148 -1591.6759 0 137100 -1591.6759 -1591.6759 -0.47052115 -0.84040866 -0.085698791 -0.48545601 -1591.6759 0 137200 -1591.6759 -1591.6759 1.1949916 1.2116455 0.96725822 1.406071 -1591.6759 0 137300 -1591.6759 -1591.6759 0.13018768 0.21220641 -0.1402492 0.31860582 -1591.6759 0 137400 -1591.6759 -1591.6759 0.028416512 -0.019448483 0.16129077 -0.056592747 -1591.6759 0 137500 -1591.6759 -1591.6759 -0.25228345 -0.5082725 -0.5578096 0.30923174 -1591.6759 0 137600 -1591.6759 -1591.6759 0.0022482669 0.012859993 -0.019338321 0.013223129 -1591.6759 0 137700 -1591.6759 -1591.6759 -0.0054863851 -0.008302998 0.023111647 -0.031267804 -1591.6759 0 137800 -1591.6759 -1591.6759 -0.0089653289 0.0062349721 -0.015433948 -0.017697011 -1591.6759 0 137869 -1591.6759 -1591.6759 0.00043768215 0.0042768156 0.0047141088 -0.0076778779 -1591.6759 0 Loop time of 2.57259 on 1 procs for 1099 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 = -1591.64592806 -1591.6759094 -1591.6759094 Force two-norm initial, final = 8.9713 1.17433e-05 Force max component initial, final = 7.65692 8.82448e-06 Final line search alpha, max atom move = 1 8.82448e-06 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9988 | 1.9988 | 1.9988 | 0.0 | 77.70 Neigh | 0.19459 | 0.19459 | 0.19459 | 0.0 | 7.56 Comm | 0.071568 | 0.071568 | 0.071568 | 0.0 | 2.78 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0012624 | 0.0012624 | 0.0012624 | 0.0 | 0.05 Other | | 0.3061 | | | 11.90 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: 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 = 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 : 137869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137869 -1592.1908 -1592.1908 -2221.5575 2647.3688 -3255.8684 -6056.1729 -1592.1908 0 137900 -1592.2137 -1592.2137 64.70019 522.75732 48.209398 -376.86615 -1592.2137 0 138000 -1592.2165 -1592.2165 227.02664 220.4769 198.39526 262.20775 -1592.2165 0 138100 -1592.2166 -1592.2166 0.39354106 2.1254893 1.9062729 -2.8511391 -1592.2166 0 138200 -1592.2166 -1592.2166 0.43678187 0.25282752 0.28705684 0.77046123 -1592.2166 0 138300 -1592.2166 -1592.2166 0.48899094 0.8763388 1.358485 -0.76785097 -1592.2166 0 138400 -1592.2166 -1592.2166 0.66079732 -0.39121739 0.27295883 2.1006505 -1592.2166 0 138500 -1592.2166 -1592.2166 0.12733597 0.12113897 0.10398978 0.15687916 -1592.2166 0 138600 -1592.2166 -1592.2166 -0.0034602701 -0.0089687646 -0.0018904776 0.00047843196 -1592.2166 0 138700 -1592.2166 -1592.2166 -0.00021848923 -0.0013283422 6.4866199e-05 0.00060800825 -1592.2166 0 138800 -1592.2166 -1592.2166 -9.2656182e-05 -1.3243322e-05 -4.8556524e-05 -0.0002161687 -1592.2166 0 138900 -1592.2166 -1592.2166 3.413846e-07 1.7354428e-06 -6.4133973e-07 -6.9949321e-08 -1592.2166 0 138922 -1592.2166 -1592.2166 2.3453494e-08 -9.1434031e-07 3.4016519e-06 -2.4169512e-06 -1592.2166 0 Loop time of 3.26206 on 1 procs for 1053 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 = -1592.19079891 -1592.21664074 -1592.21664074 Force two-norm initial, final = 8.72013 5.21996e-09 Force max component initial, final = 6.95846 3.90818e-09 Final line search alpha, max atom move = 1 3.90818e-09 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3734 | 2.3734 | 2.3734 | 0.0 | 72.76 Neigh | 0.48818 | 0.48818 | 0.48818 | 0.0 | 14.97 Comm | 0.085376 | 0.085376 | 0.085376 | 0.0 | 2.62 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.04 Other | | 0.3137 | | | 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: 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 = 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 : 138922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138922 -1592.58 -1592.58 -1559.5017 3083.7262 -3502.1219 -4260.1093 -1592.58 0 139000 -1592.5931 -1592.5931 -401.35797 -725.08239 -391.47087 -87.520654 -1592.5931 0 139100 -1592.5933 -1592.5933 -3.9899717 -6.5902252 -14.048341 8.668651 -1592.5933 0 139200 -1592.5933 -1592.5933 5.6410829 -0.1990365 8.2070451 8.9152402 -1592.5933 0 139300 -1592.5933 -1592.5933 0.89725086 1.4267562 -0.27182431 1.5368207 -1592.5933 0 139400 -1592.5933 -1592.5933 1.0736633 1.1548894 1.5497465 0.51635415 -1592.5933 0 139500 -1592.5933 -1592.5933 0.15855885 0.6221842 0.030868884 -0.17737653 -1592.5933 0 139600 -1592.5933 -1592.5933 0.018154507 -0.076645152 0.19912329 -0.068014614 -1592.5933 0 139700 -1592.5933 -1592.5933 0.0016806615 0.0086515377 -0.013554438 0.0099448842 -1592.5933 0 139800 -1592.5933 -1592.5933 4.848217e-07 2.0583837e-06 -1.6726508e-06 1.0687322e-06 -1592.5933 0 139900 -1592.5933 -1592.5933 -2.5512499e-07 -6.7949168e-07 8.5201409e-08 -1.710847e-07 -1592.5933 0 139929 -1592.5933 -1592.5933 3.6124662e-07 9.5641227e-07 3.1216325e-07 -1.8483566e-07 -1592.5933 0 Loop time of 2.22826 on 1 procs for 1007 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 = -1592.57998445 -1592.5933094 -1592.5933094 Force two-norm initial, final = 7.40796 1.20354e-09 Force max component initial, final = 4.89374 1.09823e-09 Final line search alpha, max atom move = 1 1.09823e-09 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6301 | 1.6301 | 1.6301 | 0.0 | 73.16 Neigh | 0.31286 | 0.31286 | 0.31286 | 0.0 | 14.04 Comm | 0.094699 | 0.094699 | 0.094699 | 0.0 | 4.25 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.01 Modify | 0.0011718 | 0.0011718 | 0.0011718 | 0.0 | 0.05 Other | | 0.1892 | | | 8.49 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: 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 = 198 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139929 -1592.6622 -1592.6622 -278.51056 3492.0367 -3482.0499 -845.51844 -1592.6622 0 140000 -1592.6636 -1592.6636 0.60552391 -5.5621834 -8.3661944 15.74495 -1592.6636 0 140100 -1592.6637 -1592.6637 -0.64578022 9.3100693 -1.5896804 -9.6577296 -1592.6637 0 140200 -1592.6637 -1592.6637 -0.56134522 -0.2237655 -0.80148111 -0.65878904 -1592.6637 0 140300 -1592.6637 -1592.6637 0.0025959146 0.0023979581 0.0026773921 0.0027123936 -1592.6637 0 140400 -1592.6637 -1592.6637 9.1839511e-07 -1.2228046e-05 -1.5507175e-06 1.6533949e-05 -1592.6637 0 140500 -1592.6637 -1592.6637 -4.2172998e-08 5.2088446e-08 -4.2842668e-08 -1.3576477e-07 -1592.6637 0 140572 -1592.6637 -1592.6637 -1.4781726e-08 -1.8770167e-08 -7.4115942e-09 -1.8163417e-08 -1592.6637 0 Loop time of 2.06387 on 1 procs for 643 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 = -1592.66218104 -1592.6636579 -1592.6636579 Force two-norm initial, final = 5.75435 5.42751e-11 Force max component initial, final = 4.01084 2.15528e-11 Final line search alpha, max atom move = 1 2.15528e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6708 | 1.6708 | 1.6708 | 0.0 | 80.95 Neigh | 0.18403 | 0.18403 | 0.18403 | 0.0 | 8.92 Comm | 0.084021 | 0.084021 | 0.084021 | 0.0 | 4.07 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.03 Other | | 0.1242 | | | 6.02 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: 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 = 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 : 140572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140572 -1592.3076 -1592.3076 1540.2226 3674.9291 -3138.1445 4083.8834 -1592.3076 0 140600 -1592.3179 -1592.3179 -22.774114 -64.451787 36.047251 -39.917806 -1592.3179 0 140700 -1592.319 -1592.319 12.629888 45.293817 -11.947078 4.5429235 -1592.319 0 140800 -1592.319 -1592.319 -2.7353112 -19.00376 5.171076 5.6267501 -1592.319 0 140900 -1592.319 -1592.319 0.96752983 0.18776869 3.3967661 -0.68194526 -1592.319 0 141000 -1592.319 -1592.319 0.2280597 0.16309318 0.57858888 -0.057502941 -1592.319 0 141100 -1592.319 -1592.319 0.091143716 0.12628621 0.092469818 0.054675117 -1592.319 0 141200 -1592.319 -1592.319 -3.8916021e-05 0.0021354306 0.0012291323 -0.003481311 -1592.319 0 141233 -1592.319 -1592.319 -5.4548236e-05 -9.6151768e-05 -4.4737544e-05 -2.2755398e-05 -1592.319 0 Loop time of 2.01657 on 1 procs for 661 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 = -1592.30756245 -1592.31899819 -1592.31899819 Force two-norm initial, final = 7.40586 1.73344e-07 Force max component initial, final = 4.69049 1.10428e-07 Final line search alpha, max atom move = 1 1.10428e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5214 | 1.5214 | 1.5214 | 0.0 | 75.44 Neigh | 0.19803 | 0.19803 | 0.19803 | 0.0 | 9.82 Comm | 0.11517 | 0.11517 | 0.11517 | 0.0 | 5.71 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.04 Other | | 0.181 | | | 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: 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 = 162 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 : 141233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141233 -1591.4915 -1591.4915 3527.8166 3446.8768 -2537.045 9673.6181 -1591.4915 0 141300 -1591.5473 -1591.5473 87.019916 139.47306 17.6283 103.95839 -1591.5473 0 141400 -1591.5484 -1591.5484 5.1989266 -4.8379405 19.273479 1.1612412 -1591.5484 0 141500 -1591.5485 -1591.5485 -45.692838 -35.024957 -44.048695 -58.004862 -1591.5485 0 141600 -1591.5485 -1591.5485 -38.172902 -17.926813 -52.831115 -43.760778 -1591.5485 0 141700 -1591.5485 -1591.5485 0.17999113 0.91809626 -0.50218745 0.12406458 -1591.5485 0 141800 -1591.5485 -1591.5485 -0.75763962 2.1427665 -1.8524693 -2.563216 -1591.5485 0 141900 -1591.5485 -1591.5485 -0.77409843 -1.9520748 0.73742533 -1.1076458 -1591.5485 0 142000 -1591.5485 -1591.5485 -0.094762068 -0.41424402 -0.22856326 0.35852107 -1591.5485 0 142100 -1591.5485 -1591.5485 0.016630416 -0.014536641 0.023330075 0.041097815 -1591.5485 0 142200 -1591.5485 -1591.5485 0.00082829126 -0.00048729241 0.0029494206 2.2745588e-05 -1591.5485 0 142255 -1591.5485 -1591.5485 -8.3476303e-05 -0.00023775879 -7.2942977e-05 6.0272859e-05 -1591.5485 0 Loop time of 2.99381 on 1 procs for 1022 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 = -1591.49147712 -1591.54845379 -1591.54845379 Force two-norm initial, final = 12.6095 3.03171e-07 Force max component initial, final = 11.112 2.73175e-07 Final line search alpha, max atom move = 1 2.73175e-07 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2731 | 2.2731 | 2.2731 | 0.0 | 75.93 Neigh | 0.3257 | 0.3257 | 0.3257 | 0.0 | 10.88 Comm | 0.097739 | 0.097739 | 0.097739 | 0.0 | 3.26 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.04 Other | | 0.2959 | | | 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 199 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 : 142255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142255 -1590.3313 -1590.3313 5210.753 2866.7209 -1801.8509 14567.389 -1590.3313 0 142300 -1590.4461 -1590.4461 185.72418 -258.28291 405.98119 409.47427 -1590.4461 0 142400 -1590.4512 -1590.4512 -8.127113 10.289385 -49.80704 15.136317 -1590.4512 0 142500 -1590.4516 -1590.4516 -24.972376 0.50880951 -42.234555 -33.191381 -1590.4516 0 142600 -1590.4517 -1590.4517 6.5968317 -9.9913466 16.166759 13.615082 -1590.4517 0 142700 -1590.4517 -1590.4517 -0.11862936 -0.26170834 -0.33036784 0.23618809 -1590.4517 0 142800 -1590.4517 -1590.4517 0.019158877 0.045181823 0.03978132 -0.027486511 -1590.4517 0 142900 -1590.4517 -1590.4517 0.00098961388 0.0018544441 0.00067123941 0.0004431581 -1590.4517 0 143000 -1590.4517 -1590.4517 4.3058656e-05 5.0728491e-05 5.110956e-05 2.7337918e-05 -1590.4517 0 143100 -1590.4517 -1590.4517 8.0576212e-08 1.7214929e-08 6.089243e-08 1.6362128e-07 -1590.4517 0 143117 -1590.4517 -1590.4517 -1.5571897e-09 -2.293225e-08 1.7366911e-08 8.9376966e-10 -1590.4517 0 Loop time of 2.79349 on 1 procs for 862 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 = -1590.33132105 -1590.45166225 -1590.45166225 Force two-norm initial, final = 17.9044 5.15577e-11 Force max component initial, final = 16.7387 2.63632e-11 Final line search alpha, max atom move = 1 2.63632e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8705 | 1.8705 | 1.8705 | 0.0 | 66.96 Neigh | 0.54003 | 0.54003 | 0.54003 | 0.0 | 19.33 Comm | 0.16099 | 0.16099 | 0.16099 | 0.0 | 5.76 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.03 Other | | 0.2208 | | | 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: 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 = 236 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 : 143117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143117 -1589.011 -1589.011 6241.6861 2019.3625 -1145.0828 17850.779 -1589.011 0 143200 -1589.1778 -1589.1778 -140.59418 -15.792648 39.024152 -445.01406 -1589.1778 0 143300 -1589.1804 -1589.1804 -41.609394 96.004266 0.5086889 -221.34114 -1589.1804 0 143400 -1589.1805 -1589.1805 -0.9888491 11.121374 -14.858661 0.77073946 -1589.1805 0 143500 -1589.1805 -1589.1805 -2.3069155 -1.7084591 -4.4273295 -0.78495794 -1589.1805 0 143600 -1589.1805 -1589.1805 -0.73344549 0.52481496 -1.0840538 -1.6410977 -1589.1805 0 143700 -1589.1805 -1589.1805 -0.068177496 0.078345001 -0.2255045 -0.057372988 -1589.1805 0 143800 -1589.1805 -1589.1805 -0.10813958 -0.1262918 -0.10483141 -0.093295535 -1589.1805 0 143900 -1589.1805 -1589.1805 -0.0011811323 -0.0041213693 -0.00011193699 0.00068990949 -1589.1805 0 144000 -1589.1805 -1589.1805 -0.00071624381 -0.0026229066 0.0016958369 -0.0012216617 -1589.1805 0 144100 -1589.1805 -1589.1805 -2.0512602e-05 -1.1943211e-05 -2.1950914e-05 -2.764368e-05 -1589.1805 0 144200 -1589.1805 -1589.1805 -8.8251439e-08 1.9040391e-08 -1.3109121e-07 -1.527035e-07 -1589.1805 0 144291 -1589.1805 -1589.1805 -9.6116892e-09 -2.5127483e-08 3.003159e-09 -6.7107438e-09 -1589.1805 0 Loop time of 4.06866 on 1 procs for 1174 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 = -1589.01096788 -1589.18054725 -1589.18054725 Force two-norm initial, final = 21.5561 3.49147e-11 Force max component initial, final = 20.521 2.89052e-11 Final line search alpha, max atom move = 1 2.89052e-11 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9373 | 2.9373 | 2.9373 | 0.0 | 72.19 Neigh | 0.59044 | 0.59044 | 0.59044 | 0.0 | 14.51 Comm | 0.14519 | 0.14519 | 0.14519 | 0.0 | 3.57 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 0.03 Other | | 0.3942 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 252 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 : 144291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144291 -1587.6853 -1587.6853 6497.6875 1142.4256 -658.98945 19009.626 -1587.6853 0 144300 -1587.8314 -1587.8314 -5089.8533 -13473.133 -3458.8515 1662.4244 -1587.8314 0 144400 -1587.8715 -1587.8715 -66.766711 -1.5304202 -276.61 77.840287 -1587.8715 0 144500 -1587.8722 -1587.8722 -7.4895405 -38.658253 -26.98625 43.175882 -1587.8722 0 144600 -1587.8722 -1587.8722 -36.754112 -47.442539 -11.548268 -51.271529 -1587.8722 0 144700 -1587.8722 -1587.8722 -0.29435852 12.450406 -6.8794461 -6.4540358 -1587.8722 0 144800 -1587.8722 -1587.8722 -6.8592791 -12.282045 -2.208732 -6.0870602 -1587.8722 0 144900 -1587.8722 -1587.8722 -0.31062785 -0.13537014 -0.12219319 -0.67432022 -1587.8722 0 145000 -1587.8722 -1587.8722 -0.018296508 -0.02402418 -0.019789676 -0.011075666 -1587.8722 0 145100 -1587.8722 -1587.8722 0.0011862641 -0.00031329799 0.0024393315 0.0014327589 -1587.8722 0 145106 -1587.8722 -1587.8722 0.00054523549 0.00036941822 0.0010482331 0.00021805518 -1587.8722 0 Loop time of 3.07391 on 1 procs for 815 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 = -1587.68526086 -1587.87223466 -1587.87223466 Force two-norm initial, final = 22.8219 1.66373e-06 Force max component initial, final = 21.8656 1.20642e-06 Final line search alpha, max atom move = 1 1.20642e-06 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0829 | 2.0829 | 2.0829 | 0.0 | 67.76 Neigh | 0.59088 | 0.59088 | 0.59088 | 0.0 | 19.22 Comm | 0.13601 | 0.13601 | 0.13601 | 0.0 | 4.42 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.03 Other | | 0.2629 | | | 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 271 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 : 145106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145106 -1586.4435 -1586.4435 6253.1856 314.29465 -320.17327 18765.435 -1586.4435 0 145200 -1586.6206 -1586.6206 -476.11697 168.45235 -589.90327 -1006.9 -1586.6206 0 145300 -1586.6216 -1586.6216 -14.5407 -14.129627 -9.858086 -19.634386 -1586.6216 0 145400 -1586.6216 -1586.6216 -2.0738444 6.3544493 10.308198 -22.884181 -1586.6216 0 145500 -1586.6216 -1586.6216 -10.331834 16.058367 -14.425874 -32.627996 -1586.6216 0 145600 -1586.6217 -1586.6217 1.6639666 1.1313969 0.51110563 3.3493974 -1586.6217 0 145700 -1586.6217 -1586.6217 0.00094780311 0.00030341407 -0.0042824253 0.0068224206 -1586.6217 0 145800 -1586.6217 -1586.6217 -1.2316068e-06 3.87996e-05 -2.3675764e-05 -1.8818656e-05 -1586.6217 0 145879 -1586.6217 -1586.6217 1.6875737e-06 2.7105261e-07 3.7228507e-06 1.0688178e-06 -1586.6217 0 Loop time of 2.58325 on 1 procs for 773 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 = -1586.44354048 -1586.62165232 -1586.62165232 Force two-norm initial, final = 22.468 4.50616e-09 Force max component initial, final = 21.5979 4.28718e-09 Final line search alpha, max atom move = 1 4.28718e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6801 | 1.6801 | 1.6801 | 0.0 | 65.04 Neigh | 0.53267 | 0.53267 | 0.53267 | 0.0 | 20.62 Comm | 0.17204 | 0.17204 | 0.17204 | 0.0 | 6.66 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.03 Other | | 0.1975 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 307 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145879 -1585.3275 -1585.3275 5795.3862 -67.95635 -118.8784 17572.993 -1585.3275 0 145900 -1585.4656 -1585.4656 -565.12826 -370.17403 -1704.9429 379.73219 -1585.4656 0 146000 -1585.4807 -1585.4807 113.12063 252.96514 56.099021 30.297742 -1585.4807 0 146100 -1585.4817 -1585.4817 99.119358 -199.22453 236.91564 259.66697 -1585.4817 0 146200 -1585.4817 -1585.4817 5.3332592 -6.7397594 11.256999 11.482538 -1585.4817 0 146300 -1585.4817 -1585.4817 0.38167423 0.6598352 0.62897706 -0.14378956 -1585.4817 0 146386 -1585.4817 -1585.4817 0.051812024 0.02833952 -0.1979955 0.32509205 -1585.4817 0 Loop time of 1.96651 on 1 procs for 507 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 = -1585.32748776 -1585.48172202 -1585.48172202 Force two-norm initial, final = 21.021 0.000510751 Force max component initial, final = 20.238 0.00037438 Final line search alpha, max atom move = 1 0.00037438 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2053 | 1.2053 | 1.2053 | 0.0 | 61.29 Neigh | 0.49813 | 0.49813 | 0.49813 | 0.0 | 25.33 Comm | 0.094058 | 0.094058 | 0.094058 | 0.0 | 4.78 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.03 Other | | 0.1684 | | | 8.56 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: 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 = 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 : 146386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146386 -1584.3507 -1584.3507 5158.3581 -392.35076 -7.8985537 15875.324 -1584.3507 0 146400 -1584.4526 -1584.4526 -2072.2325 -2616.0175 -3793.9946 193.31468 -1584.4526 0 146500 -1584.4757 -1584.4757 36.093179 -80.537204 20.723191 168.09355 -1584.4757 0 146600 -1584.4759 -1584.4759 9.2081037 -3.931608 29.669199 1.8867196 -1584.4759 0 146700 -1584.4759 -1584.4759 -6.122741 19.752122 -18.749383 -19.370962 -1584.4759 0 146800 -1584.4759 -1584.4759 0.50218727 -0.084296403 1.3691267 0.22173152 -1584.4759 0 146900 -1584.4759 -1584.4759 0.010929916 -0.0084678365 0.043410362 -0.0021527763 -1584.4759 0 147000 -1584.4759 -1584.4759 0.087294568 0.1440017 0.09378159 0.024100409 -1584.4759 0 147100 -1584.4759 -1584.4759 5.9698999e-05 0.0067174369 -8.7738883e-05 -0.0064506011 -1584.4759 0 147200 -1584.4759 -1584.4759 1.049682e-06 -6.9001763e-08 1.7745294e-06 1.4435185e-06 -1584.4759 0 147300 -1584.4759 -1584.4759 -2.1485227e-08 -2.7833785e-08 -3.5116456e-08 -1.5054403e-09 -1584.4759 0 147381 -1584.4759 -1584.4759 2.4110374e-08 -1.8853143e-09 2.1580912e-08 5.2635523e-08 -1584.4759 0 Loop time of 3.49819 on 1 procs for 995 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 = -1584.35071281 -1584.4759184 -1584.4759184 Force two-norm initial, final = 18.9797 6.89842e-11 Force max component initial, final = 18.2938 6.06529e-11 Final line search alpha, max atom move = 1 6.06529e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5316 | 2.5316 | 2.5316 | 0.0 | 72.37 Neigh | 0.57476 | 0.57476 | 0.57476 | 0.0 | 16.43 Comm | 0.10033 | 0.10033 | 0.10033 | 0.0 | 2.87 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.03 Other | | 0.2902 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59474 ave 59474 max 59474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59474 Ave neighs/atom = 512.707 Neighbor list builds = 264 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 : 147381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147381 -1583.5167 -1583.5167 4420.8325 -585.19118 17.946133 13829.743 -1583.5167 0 147400 -1583.6002 -1583.6002 -14.237862 952.04414 -444.53095 -550.22678 -1583.6002 0 147500 -1583.6118 -1583.6118 94.058983 -65.426812 190.60686 156.9969 -1583.6118 0 147600 -1583.6121 -1583.6121 4.6819674 6.5094619 2.1791713 5.357269 -1583.6121 0 147700 -1583.6121 -1583.6121 -1.2868719 -0.17314 7.2271685 -10.914644 -1583.6121 0 147800 -1583.6121 -1583.6121 -1.2841197 -6.2103733 -1.8629174 4.2209315 -1583.6121 0 147900 -1583.6121 -1583.6121 0.090566902 0.2411817 -1.1021339 1.1326529 -1583.6121 0 148000 -1583.6121 -1583.6121 0.075935319 -0.044728814 0.1176908 0.15484397 -1583.6121 0 148100 -1583.6121 -1583.6121 0.0033833385 0.0029606094 0.0060450949 0.0011443113 -1583.6121 0 148200 -1583.6121 -1583.6121 -0.00025662259 -0.00016729418 -0.00018746986 -0.00041510374 -1583.6121 0 148300 -1583.6121 -1583.6121 6.1517508e-07 2.7909583e-06 3.8215634e-06 -4.7669965e-06 -1583.6121 0 148364 -1583.6121 -1583.6121 -2.8093976e-08 -2.5238809e-08 -2.7572524e-08 -3.1470596e-08 -1583.6121 0 Loop time of 3.51363 on 1 procs for 983 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 = -1583.5166831 -1583.61214451 -1583.61214451 Force two-norm initial, final = 16.5378 7.57483e-11 Force max component initial, final = 15.9454 3.62847e-11 Final line search alpha, max atom move = 1 3.62847e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5463 | 2.5463 | 2.5463 | 0.0 | 72.47 Neigh | 0.46517 | 0.46517 | 0.46517 | 0.0 | 13.24 Comm | 0.10584 | 0.10584 | 0.10584 | 0.0 | 3.01 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.03 Other | | 0.395 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59444 ave 59444 max 59444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59444 Ave neighs/atom = 512.448 Neighbor list builds = 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 : 148364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148364 -1582.8176 -1582.8176 3688.8698 -689.63614 64.610368 11691.635 -1582.8176 0 148400 -1582.8823 -1582.8823 -19.207039 407.8957 291.18618 -756.703 -1582.8823 0 148500 -1582.8866 -1582.8866 109.68228 168.40088 320.4316 -159.78564 -1582.8866 0 148600 -1582.8867 -1582.8867 -7.2057248 -23.658859 -2.5485719 4.5902561 -1582.8867 0 148700 -1582.8867 -1582.8867 -4.8982149 -2.8695715 -9.3595634 -2.4655099 -1582.8867 0 148800 -1582.8867 -1582.8867 -0.1829046 -0.12006382 -0.10517203 -0.32347794 -1582.8867 0 148900 -1582.8867 -1582.8867 -0.060827658 0.3916666 -0.11784264 -0.45630694 -1582.8867 0 149000 -1582.8867 -1582.8867 -0.00052672629 -0.0013034633 0.0084062738 -0.0086829894 -1582.8867 0 149100 -1582.8867 -1582.8867 -0.0001138328 0.0021937665 -0.00063195212 -0.0019033128 -1582.8867 0 149200 -1582.8867 -1582.8867 -3.4937401e-06 -7.744707e-06 1.3856565e-06 -4.1221697e-06 -1582.8867 0 149300 -1582.8867 -1582.8867 -6.8874665e-08 -1.5205003e-07 -2.5348868e-08 -2.9225095e-08 -1582.8867 0 149366 -1582.8867 -1582.8867 2.6088163e-08 2.0883498e-08 1.3014248e-08 4.4366742e-08 -1582.8867 0 Loop time of 3.32496 on 1 procs for 1002 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 = -1582.81757956 -1582.88669086 -1582.88669086 Force two-norm initial, final = 13.9902 9.45535e-11 Force max component initial, final = 13.4869 5.11792e-11 Final line search alpha, max atom move = 1 5.11792e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4931 | 2.4931 | 2.4931 | 0.0 | 74.98 Neigh | 0.39137 | 0.39137 | 0.39137 | 0.0 | 11.77 Comm | 0.10647 | 0.10647 | 0.10647 | 0.0 | 3.20 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 0.03 Other | | 0.3326 | | | 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: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 147 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149366 -1582.2466 -1582.2466 2982.8948 -715.74178 66.22083 9598.2054 -1582.2466 0 149400 -1582.2906 -1582.2906 -1079.8066 -220.84317 -2405.9841 -612.59238 -1582.2906 0 149500 -1582.2937 -1582.2937 60.744363 -11.455349 134.45467 59.233772 -1582.2937 0 149600 -1582.2938 -1582.2938 -5.8794542 0.79368568 -8.0946164 -10.337432 -1582.2938 0 149700 -1582.2938 -1582.2938 0.56608418 -2.3284666 2.9091813 1.1175378 -1582.2938 0 149800 -1582.2938 -1582.2938 -0.0075334349 0.035505083 -0.023457697 -0.03464769 -1582.2938 0 149900 -1582.2938 -1582.2938 0.015035225 0.058280709 0.070967356 -0.08414239 -1582.2938 0 150000 -1582.2938 -1582.2938 -0.030193856 -0.037397137 -0.041083706 -0.012100724 -1582.2938 0 150100 -1582.2938 -1582.2938 -0.0001255648 -0.0090192891 0.0081216664 0.00052092828 -1582.2938 0 150200 -1582.2938 -1582.2938 1.9794078e-07 -7.1597441e-07 1.3087349e-06 1.0618621e-09 -1582.2938 0 150283 -1582.2938 -1582.2938 -5.5405101e-08 -1.1756364e-07 1.2667898e-08 -6.1319561e-08 -1582.2938 0 Loop time of 2.86577 on 1 procs for 917 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 = -1582.24663982 -1582.29380681 -1582.29380681 Force two-norm initial, final = 11.4941 1.85383e-10 Force max component initial, final = 11.0767 1.35727e-10 Final line search alpha, max atom move = 1 1.35727e-10 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9402 | 1.9402 | 1.9402 | 0.0 | 67.70 Neigh | 0.56002 | 0.56002 | 0.56002 | 0.0 | 19.54 Comm | 0.10992 | 0.10992 | 0.10992 | 0.0 | 3.84 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.04 Other | | 0.2543 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 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 : 150283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150283 -1581.7971 -1581.7971 2322.2622 -628.31217 32.410683 7562.6882 -1581.7971 0 150300 -1581.823 -1581.823 -454.45476 -798.77235 -165.95327 -398.63866 -1581.823 0 150400 -1581.8268 -1581.8268 -15.076692 -8.9146102 -9.6130715 -26.702394 -1581.8268 0 150500 -1581.8268 -1581.8268 -35.254991 -13.78239 -54.662354 -37.320231 -1581.8268 0 150600 -1581.8268 -1581.8268 -3.3649975 -5.6322879 -2.4570199 -2.0056846 -1581.8268 0 150700 -1581.8268 -1581.8268 -0.15276044 0.40444079 -0.3295261 -0.53319601 -1581.8268 0 150800 -1581.8268 -1581.8268 -0.37232473 -0.52316192 -0.55956763 -0.034244646 -1581.8268 0 150900 -1581.8268 -1581.8268 -0.60452003 -0.72163398 -0.33058983 -0.76133629 -1581.8268 0 151000 -1581.8268 -1581.8268 -0.0041156071 0.01321621 0.016309332 -0.041872362 -1581.8268 0 151055 -1581.8268 -1581.8268 0.094212172 0.11963362 0.10016769 0.062835212 -1581.8268 0 Loop time of 2.92573 on 1 procs for 772 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 = -1581.79707129 -1581.82680289 -1581.82680289 Force two-norm initial, final = 9.06115 0.000209866 Force max component initial, final = 8.7308 0.000138155 Final line search alpha, max atom move = 1 0.000138155 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0938 | 2.0938 | 2.0938 | 0.0 | 71.57 Neigh | 0.41742 | 0.41742 | 0.41742 | 0.0 | 14.27 Comm | 0.11937 | 0.11937 | 0.11937 | 0.0 | 4.08 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.03 Other | | 0.294 | | | 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 176 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151055 -1581.4627 -1581.4627 1707.8272 -514.04426 46.197469 5591.3285 -1581.4627 0 151100 -1581.4785 -1581.4785 -81.589419 -480.7499 264.02717 -28.045529 -1581.4785 0 151200 -1581.4793 -1581.4793 -70.008342 -24.043179 -115.12437 -70.857477 -1581.4793 0 151300 -1581.4793 -1581.4793 9.661706 18.249699 13.78941 -3.0539913 -1581.4793 0 151400 -1581.4793 -1581.4793 -0.43100288 -0.72102682 -0.58663662 0.01465479 -1581.4793 0 151500 -1581.4793 -1581.4793 0.051325588 -0.30195918 0.31672107 0.13921488 -1581.4793 0 151583 -1581.4793 -1581.4793 -0.034768347 -0.35327026 -0.014722511 0.26368773 -1581.4793 0 Loop time of 2.09827 on 1 procs for 528 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 = -1581.4627088 -1581.47932032 -1581.47932032 Force two-norm initial, final = 6.70517 0.000602751 Force max component initial, final = 6.45681 0.000408049 Final line search alpha, max atom move = 1 0.000408049 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6478 | 1.6478 | 1.6478 | 0.0 | 78.53 Neigh | 0.23844 | 0.23844 | 0.23844 | 0.0 | 11.36 Comm | 0.089242 | 0.089242 | 0.089242 | 0.0 | 4.25 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.03 Other | | 0.122 | | | 5.82 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 151583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151583 -1581.2387 -1581.2387 1135.8128 -354.31792 11.702752 3750.0536 -1581.2387 0 151600 -1581.2452 -1581.2452 -216.75107 -242.39562 -199.5726 -208.28499 -1581.2452 0 151700 -1581.2462 -1581.2462 -16.098615 -38.075703 -13.034546 2.814404 -1581.2462 0 151800 -1581.2462 -1581.2462 -17.294476 -29.252969 3.2240191 -25.854477 -1581.2462 0 151900 -1581.2463 -1581.2463 1.2782167 0.95278553 1.643135 1.2387296 -1581.2463 0 152000 -1581.2463 -1581.2463 -0.23328583 -0.5110216 -0.080874575 -0.10796131 -1581.2463 0 152100 -1581.2463 -1581.2463 -0.057629029 0.065653611 -0.19287766 -0.045663035 -1581.2463 0 152200 -1581.2463 -1581.2463 -0.014688978 0.014208601 0.1565405 -0.21481604 -1581.2463 0 152300 -1581.2463 -1581.2463 -0.0023943583 -0.048520472 -0.29311536 0.33445276 -1581.2463 0 152400 -1581.2463 -1581.2463 -0.0017087272 0.0024684936 -0.0020486436 -0.0055460315 -1581.2463 0 152500 -1581.2463 -1581.2463 -2.5187715e-06 -5.8595803e-06 8.1110805e-06 -9.8078147e-06 -1581.2463 0 152600 -1581.2463 -1581.2463 -3.4105886e-07 -3.1134841e-07 -4.4555327e-07 -2.6627491e-07 -1581.2463 0 152650 -1581.2463 -1581.2463 4.2006136e-08 8.2169345e-09 6.9009379e-08 4.8792096e-08 -1581.2463 0 Loop time of 3.32612 on 1 procs for 1067 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 = -1581.23868722 -1581.24625369 -1581.24625369 Force two-norm initial, final = 4.49603 1.07591e-10 Force max component initial, final = 4.33147 7.97194e-11 Final line search alpha, max atom move = 1 7.97194e-11 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4685 | 2.4685 | 2.4685 | 0.0 | 74.22 Neigh | 0.41997 | 0.41997 | 0.41997 | 0.0 | 12.63 Comm | 0.12289 | 0.12289 | 0.12289 | 0.0 | 3.69 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.01 Modify | 0.0013072 | 0.0013072 | 0.0013072 | 0.0 | 0.04 Other | | 0.3131 | | | 9.41 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: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 152 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152650 -1581.1224 -1581.1224 588.88613 -151.16828 7.3871271 1910.4395 -1581.1224 0 152700 -1581.1244 -1581.1244 -11.474991 21.604941 -94.026386 37.996473 -1581.1244 0 152800 -1581.1245 -1581.1245 2.488369 1.8404521 1.133506 4.4911487 -1581.1245 0 152900 -1581.1245 -1581.1245 -5.4385729 -7.0661931 -9.9653974 0.71587195 -1581.1245 0 153000 -1581.1245 -1581.1245 2.3072504 4.5854046 0.32219191 2.0141546 -1581.1245 0 153100 -1581.1245 -1581.1245 0.27725716 0.61460324 0.46919329 -0.25202507 -1581.1245 0 153200 -1581.1245 -1581.1245 -0.081870249 -0.16066018 -0.19209006 0.10713949 -1581.1245 0 153279 -1581.1245 -1581.1245 -0.21393769 -0.038271027 -0.29177973 -0.31176233 -1581.1245 0 Loop time of 2.2236 on 1 procs for 629 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 = -1581.12243453 -1581.12448182 -1581.12448182 Force two-norm initial, final = 2.29045 0.000548501 Force max component initial, final = 2.20697 0.000360153 Final line search alpha, max atom move = 1 0.000360153 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6046 | 1.6046 | 1.6046 | 0.0 | 72.16 Neigh | 0.29448 | 0.29448 | 0.29448 | 0.0 | 13.24 Comm | 0.042388 | 0.042388 | 0.042388 | 0.0 | 1.91 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.03 Other | | 0.2813 | | | 12.65 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: 59391 ave 59391 max 59391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59391 Ave neighs/atom = 511.991 Neighbor list builds = 114 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 : 153279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153279 -1581.1119 -1581.1119 95.984844 28.414433 20.500793 239.0393 -1581.1119 0 153300 -1581.1119 -1581.1119 3.8511197 9.8925699 -8.4996862 10.160475 -1581.1119 0 153400 -1581.1119 -1581.1119 -0.0058795948 -1.8820402 -3.6217093 5.4861107 -1581.1119 0 153500 -1581.1119 -1581.1119 -0.28110751 0.0027602132 -0.58086651 -0.26521622 -1581.1119 0 153600 -1581.1119 -1581.1119 -0.21662006 -0.20142567 -0.43210623 -0.016328296 -1581.1119 0 153700 -1581.1119 -1581.1119 0.034494501 0.029755571 0.028125277 0.045602655 -1581.1119 0 153800 -1581.1119 -1581.1119 1.1699669e-05 -2.4185874e-05 4.8955142e-05 1.032974e-05 -1581.1119 0 153900 -1581.1119 -1581.1119 4.5936434e-07 4.9267807e-07 8.3577384e-07 4.9641126e-08 -1581.1119 0 154000 -1581.1119 -1581.1119 7.2141136e-08 5.6572318e-08 6.092907e-08 9.892202e-08 -1581.1119 0 154058 -1581.1119 -1581.1119 -1.5190637e-08 -8.5883883e-08 7.4998431e-08 -3.4686457e-08 -1581.1119 0 Loop time of 2.53875 on 1 procs for 779 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 = -1581.11190636 -1581.11193387 -1581.11193387 Force two-norm initial, final = 0.286272 1.63452e-10 Force max component initial, final = 0.276163 9.9223e-11 Final line search alpha, max atom move = 1 9.9223e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1022 | 2.1022 | 2.1022 | 0.0 | 82.80 Neigh | 0.076309 | 0.076309 | 0.076309 | 0.0 | 3.01 Comm | 0.093074 | 0.093074 | 0.093074 | 0.0 | 3.67 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.04 Other | | 0.266 | | | 10.48 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: 59391 ave 59391 max 59391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59391 Ave neighs/atom = 511.991 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 : 154058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154058 -1581.2063 -1581.2063 -414.01077 153.08794 16.759442 -1411.8797 -1581.2063 0 154100 -1581.2074 -1581.2074 -7.8385302 8.3152312 25.378788 -57.20961 -1581.2074 0 154200 -1581.2075 -1581.2075 0.48557512 0.27584871 -3.4288598 4.6097365 -1581.2075 0 154300 -1581.2075 -1581.2075 -3.7528411 -4.5680322 -2.4523288 -4.2381623 -1581.2075 0 154400 -1581.2075 -1581.2075 -0.046592343 -1.7841117 -1.2463913 2.890726 -1581.2075 0 154494 -1581.2075 -1581.2075 0.054553935 -0.01690065 0.11481335 0.065749105 -1581.2075 0 Loop time of 1.65925 on 1 procs for 436 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 = -1581.20630669 -1581.20751342 -1581.20751342 Force two-norm initial, final = 1.70003 0.000155335 Force max component initial, final = 1.63117 0.000132639 Final line search alpha, max atom move = 1 0.000132639 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1844 | 1.1844 | 1.1844 | 0.0 | 71.38 Neigh | 0.2694 | 0.2694 | 0.2694 | 0.0 | 16.24 Comm | 0.049147 | 0.049147 | 0.049147 | 0.0 | 2.96 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.03 Other | | 0.1556 | | | 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: 59407 ave 59407 max 59407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59407 Ave neighs/atom = 512.129 Neighbor list builds = 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 : 154494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154494 -1581.4074 -1581.4074 -971.25864 273.6123 -32.239188 -3155.149 -1581.4074 0 154500 -1581.4113 -1581.4113 -543.12163 -469.87388 -937.63928 -221.85173 -1581.4113 0 154600 -1581.4131 -1581.4131 -57.231377 -116.87267 -7.2009292 -47.620531 -1581.4131 0 154700 -1581.4132 -1581.4132 1.5657184 14.789242 -4.8618368 -5.2302495 -1581.4132 0 154800 -1581.4132 -1581.4132 -0.046346018 -1.5502506 -1.2792924 2.690505 -1581.4132 0 154900 -1581.4132 -1581.4132 2.6312824 5.5791316 2.6270004 -0.31228468 -1581.4132 0 155000 -1581.4132 -1581.4132 -0.24985448 -0.32159708 0.28134393 -0.70931028 -1581.4132 0 155100 -1581.4132 -1581.4132 0.03659345 0.010134346 0.094621813 0.0050241918 -1581.4132 0 155200 -1581.4132 -1581.4132 0.12836863 0.14088515 0.1285198 0.11570095 -1581.4132 0 155203 -1581.4132 -1581.4132 -0.05523195 -0.044778444 -0.02934616 -0.091571245 -1581.4132 0 Loop time of 2.56336 on 1 procs for 709 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 = -1581.40744166 -1581.41315453 -1581.41315453 Force two-norm initial, final = 3.77949 0.00014305 Force max component initial, final = 3.64499 0.000105787 Final line search alpha, max atom move = 1 0.000105787 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7977 | 1.7977 | 1.7977 | 0.0 | 70.13 Neigh | 0.34854 | 0.34854 | 0.34854 | 0.0 | 13.60 Comm | 0.13302 | 0.13302 | 0.13302 | 0.0 | 5.19 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.03 Other | | 0.2831 | | | 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: 59384 ave 59384 max 59384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59384 Ave neighs/atom = 511.931 Neighbor list builds = 148 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155203 -1581.7185 -1581.7185 -1513.6058 345.40407 -80.052372 -4806.1692 -1581.7185 0 155300 -1581.7317 -1581.7317 -349.23262 -303.8192 -713.60114 -30.277533 -1581.7317 0 155400 -1581.732 -1581.732 0.54764701 -19.397355 7.477415 13.56288 -1581.732 0 155500 -1581.732 -1581.732 -7.1307111 -11.846395 -8.2876012 -1.2581373 -1581.732 0 155600 -1581.732 -1581.732 0.022458352 0.064102353 -0.026982718 0.03025542 -1581.732 0 155700 -1581.732 -1581.732 -0.0014860005 -0.039597299 0.018348891 0.016790406 -1581.732 0 155800 -1581.732 -1581.732 0.0014893233 0.0020710578 0.0017816784 0.00061523386 -1581.732 0 155900 -1581.732 -1581.732 1.2603169e-05 -0.00073426912 -6.9267594e-05 0.00084134622 -1581.732 0 155937 -1581.732 -1581.732 -9.1054332e-06 -6.7094276e-06 -7.7103539e-06 -1.2896518e-05 -1581.732 0 Loop time of 2.65942 on 1 procs for 734 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 = -1581.71848241 -1581.73196692 -1581.73196692 Force two-norm initial, final = 5.75095 8.25135e-08 Force max component initial, final = 5.55159 1.52155e-08 Final line search alpha, max atom move = 1 1.52155e-08 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9226 | 1.9226 | 1.9226 | 0.0 | 72.29 Neigh | 0.41724 | 0.41724 | 0.41724 | 0.0 | 15.69 Comm | 0.080509 | 0.080509 | 0.080509 | 0.0 | 3.03 Output | 0.015811 | 0.015811 | 0.015811 | 0.0 | 0.59 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.03 Other | | 0.2224 | | | 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: 59344 ave 59344 max 59344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59344 Ave neighs/atom = 511.586 Neighbor list builds = 176 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155937 -1582.1444 -1582.1444 -1934.0041 552.87641 -19.886874 -6335.0018 -1582.1444 0 156000 -1582.168 -1582.168 14.953532 -122.69271 233.76885 -66.215553 -1582.168 0 156100 -1582.1686 -1582.1686 -12.531405 -3.831662 -21.335319 -12.427233 -1582.1686 0 156200 -1582.1686 -1582.1686 -5.2671731 -4.9183286 10.944219 -21.82741 -1582.1686 0 156300 -1582.1686 -1582.1686 0.13312468 0.01978234 -0.46840103 0.84799272 -1582.1686 0 156400 -1582.1686 -1582.1686 0.016777844 0.021189414 0.011254095 0.017890022 -1582.1686 0 156475 -1582.1686 -1582.1686 0.0085434904 0.014575565 0.001567261 0.0094876452 -1582.1686 0 Loop time of 2.15222 on 1 procs for 538 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 = -1582.1443544 -1582.16863575 -1582.16863575 Force two-norm initial, final = 7.59419 2.04163e-05 Force max component initial, final = 7.31603 1.68278e-05 Final line search alpha, max atom move = 1 1.68278e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3742 | 1.3742 | 1.3742 | 0.0 | 63.85 Neigh | 0.49313 | 0.49313 | 0.49313 | 0.0 | 22.91 Comm | 0.090421 | 0.090421 | 0.090421 | 0.0 | 4.20 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.03 Other | | 0.1937 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59344 ave 59344 max 59344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59344 Ave neighs/atom = 511.586 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 : 156475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156475 -1582.6907 -1582.6907 -2524.1567 542.87586 -111.22085 -8004.1252 -1582.6907 0 156500 -1582.7247 -1582.7247 -104.98093 100.64691 299.58305 -715.17277 -1582.7247 0 156600 -1582.7297 -1582.7297 -121.06963 -329.99613 -181.82258 148.60982 -1582.7297 0 156700 -1582.7298 -1582.7298 8.8179759 31.689846 -6.4657687 1.2298504 -1582.7298 0 156800 -1582.7298 -1582.7298 -32.228309 -24.48546 -25.052882 -47.146585 -1582.7298 0 156900 -1582.7298 -1582.7298 0.66545665 0.34297424 0.91790156 0.73549413 -1582.7298 0 157000 -1582.7298 -1582.7298 0.15403241 0.68251672 -1.0640951 0.84367558 -1582.7298 0 157100 -1582.7298 -1582.7298 0.14067957 0.19550729 0.078509087 0.14802231 -1582.7298 0 157200 -1582.7298 -1582.7298 0.20391444 0.20999313 0.08991972 0.31183047 -1582.7298 0 157207 -1582.7298 -1582.7298 -0.030872832 -0.044817406 -0.084422335 0.036621245 -1582.7298 0 Loop time of 2.80875 on 1 procs for 732 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 = -1582.69074889 -1582.72980446 -1582.72980446 Force two-norm initial, final = 9.57762 0.000123151 Force max component initial, final = 9.24114 9.74397e-05 Final line search alpha, max atom move = 1 9.74397e-05 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9242 | 1.9242 | 1.9242 | 0.0 | 68.51 Neigh | 0.53709 | 0.53709 | 0.53709 | 0.0 | 19.12 Comm | 0.12881 | 0.12881 | 0.12881 | 0.0 | 4.59 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.03 Other | | 0.2176 | | | 7.75 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: 59376 ave 59376 max 59376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59376 Ave neighs/atom = 511.862 Neighbor list builds = 230 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157207 -1583.3647 -1583.3647 -3017.4739 560.93934 -63.712682 -9549.6482 -1583.3647 0 157300 -1583.4207 -1583.4207 389.96876 403.29135 61.928315 704.68661 -1583.4207 0 157400 -1583.4217 -1583.4217 24.989335 61.818726 2.7163677 10.432912 -1583.4217 0 157500 -1583.4217 -1583.4217 10.803889 4.8197526 7.5450674 20.046847 -1583.4217 0 157600 -1583.4217 -1583.4217 0.64277945 0.39073317 1.4403698 0.097235358 -1583.4217 0 157700 -1583.4217 -1583.4217 1.2746937 0.49485376 1.8216016 1.5076258 -1583.4217 0 157800 -1583.4217 -1583.4217 0.38452472 0.50151863 0.026548957 0.62550658 -1583.4217 0 157900 -1583.4217 -1583.4217 0.66391692 0.59195311 0.47336136 0.92643628 -1583.4217 0 158000 -1583.4217 -1583.4217 0.011972136 -0.051726928 0.026868385 0.060774951 -1583.4217 0 158100 -1583.4217 -1583.4217 0.0023365484 0.0031494166 0.0036568223 0.00020340638 -1583.4217 0 158160 -1583.4217 -1583.4217 0.00062188643 0.00083520276 0.0032531986 -0.0022227421 -1583.4217 0 Loop time of 2.43624 on 1 procs for 953 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 = -1583.36473435 -1583.42170261 -1583.42170261 Force two-norm initial, final = 11.4235 4.88103e-06 Force max component initial, final = 11.0217 3.75329e-06 Final line search alpha, max atom move = 1 3.75329e-06 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7651 | 1.7651 | 1.7651 | 0.0 | 72.45 Neigh | 0.3965 | 0.3965 | 0.3965 | 0.0 | 16.28 Comm | 0.075492 | 0.075492 | 0.075492 | 0.0 | 3.10 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.001091 | 0.001091 | 0.001091 | 0.0 | 0.04 Other | | 0.1978 | | | 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: 59376 ave 59376 max 59376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59376 Ave neighs/atom = 511.862 Neighbor list builds = 199 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 : 158160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158160 -1584.1724 -1584.1724 -3476.2494 556.38574 24.52298 -11009.657 -1584.1724 0 158200 -1584.2452 -1584.2452 293.24789 -302.06713 386.31586 795.49494 -1584.2452 0 158300 -1584.2503 -1584.2503 24.048954 -74.400229 132.5945 13.952591 -1584.2503 0 158400 -1584.2505 -1584.2505 -44.147435 -123.46171 -0.40569724 -8.5748981 -1584.2505 0 158500 -1584.2505 -1584.2505 -2.8748042 8.1984682 -12.26108 -4.5618011 -1584.2505 0 158600 -1584.2505 -1584.2505 0.0068784228 0.08783948 0.070449428 -0.13765364 -1584.2505 0 158700 -1584.2505 -1584.2505 -0.2451355 -0.062386014 -0.57702678 -0.095993693 -1584.2505 0 158800 -1584.2505 -1584.2505 -0.069920889 0.065294192 -0.39538032 0.12032346 -1584.2505 0 158900 -1584.2505 -1584.2505 -0.082208859 -0.045731948 -0.10986608 -0.091028549 -1584.2505 0 159000 -1584.2505 -1584.2505 5.9846636e-05 0.0099584702 0.00046623384 -0.010245164 -1584.2505 0 159100 -1584.2505 -1584.2505 -3.4477909e-07 4.5361458e-05 -3.2639863e-05 -1.3755932e-05 -1584.2505 0 159172 -1584.2505 -1584.2505 1.1742662e-06 3.2412503e-06 -1.0476804e-05 1.0758352e-05 -1584.2505 0 Loop time of 3.04342 on 1 procs for 1012 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 = -1584.17242727 -1584.25049829 -1584.25049829 Force two-norm initial, final = 13.1708 1.77818e-08 Force max component initial, final = 12.7015 1.24117e-08 Final line search alpha, max atom move = 1 1.24117e-08 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3147 | 2.3147 | 2.3147 | 0.0 | 76.06 Neigh | 0.31283 | 0.31283 | 0.31283 | 0.0 | 10.28 Comm | 0.1285 | 0.1285 | 0.1285 | 0.0 | 4.22 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.01 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.04 Other | | 0.286 | | | 9.40 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: 59400 ave 59400 max 59400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59400 Ave neighs/atom = 512.069 Neighbor list builds = 236 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 : 159172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159172 -1585.1181 -1585.1181 -3977.8186 418.1428 56.323875 -12407.922 -1585.1181 0 159200 -1585.2087 -1585.2087 273.79066 336.33929 281.98882 203.04386 -1585.2087 0 159300 -1585.2199 -1585.2199 -82.824415 -17.63383 -108.33363 -122.50578 -1585.2199 0 159400 -1585.22 -1585.22 -7.0596001 3.6534179 -3.3996191 -21.432599 -1585.22 0 159500 -1585.2201 -1585.2201 0.17144577 1.0769992 -1.350271 0.78760914 -1585.2201 0 159600 -1585.2201 -1585.2201 -0.45803961 0.33351967 -0.72939856 -0.97823995 -1585.2201 0 159700 -1585.2201 -1585.2201 -0.47784076 -0.77398255 -0.86445632 0.20491658 -1585.2201 0 159706 -1585.2201 -1585.2201 -0.64652296 -0.16081342 -0.55416402 -1.2245914 -1585.2201 0 Loop time of 1.87449 on 1 procs for 534 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1585.11811705 -1585.22005328 -1585.22005328 Force two-norm initial, final = 14.8399 0.00174499 Force max component initial, final = 14.3078 0.00141213 Final line search alpha, max atom move = 1 0.00141213 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1802 | 1.1802 | 1.1802 | 0.0 | 62.96 Neigh | 0.44527 | 0.44527 | 0.44527 | 0.0 | 23.75 Comm | 0.087267 | 0.087267 | 0.087267 | 0.0 | 4.66 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.03 Other | | 0.1609 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59482 ave 59482 max 59482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59482 Ave neighs/atom = 512.776 Neighbor list builds = 192 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 : 159706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159706 -1586.2008 -1586.2008 -4521.5436 117.41263 43.763407 -13725.807 -1586.2008 0 159800 -1586.3254 -1586.3254 -473.54512 -722.31184 -454.7198 -243.6037 -1586.3254 0 159900 -1586.3269 -1586.3269 -3.8682003 -4.2135412 -2.4943738 -4.896686 -1586.3269 0 160000 -1586.3269 -1586.3269 4.2686646 1.1673375 6.7279644 4.9106919 -1586.3269 0 160100 -1586.3269 -1586.3269 -35.430956 0.94271763 -44.84174 -62.393847 -1586.3269 0 160200 -1586.3269 -1586.3269 -0.10761618 -0.14458799 0.16219945 -0.34046 -1586.3269 0 160300 -1586.3269 -1586.3269 0.020904479 -0.049878111 0.058641336 0.053950211 -1586.3269 0 160400 -1586.3269 -1586.3269 0.002481576 0.001425842 0.0030656033 0.0029532826 -1586.3269 0 160500 -1586.3269 -1586.3269 0.00016639432 0.00020576857 0.00013059403 0.00016282035 -1586.3269 0 160600 -1586.3269 -1586.3269 1.2368927e-08 8.5611656e-09 4.8978504e-08 -2.0432889e-08 -1586.3269 0 160693 -1586.3269 -1586.3269 1.3445572e-07 1.0192827e-07 1.630306e-07 1.3840828e-07 -1586.3269 0 Loop time of 3.50578 on 1 procs for 987 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 = -1586.20076395 -1586.32690798 -1586.32690798 Force two-norm initial, final = 16.4086 2.95945e-10 Force max component initial, final = 15.819 1.87795e-10 Final line search alpha, max atom move = 1 1.87795e-10 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6221 | 2.6221 | 2.6221 | 0.0 | 74.79 Neigh | 0.45336 | 0.45336 | 0.45336 | 0.0 | 12.93 Comm | 0.15769 | 0.15769 | 0.15769 | 0.0 | 4.50 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.03 Other | | 0.2713 | | | 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: 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 = 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 : 160693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160693 -1587.4039 -1587.4039 -4874.1709 -205.99274 198.17942 -14614.699 -1587.4039 0 160700 -1587.5025 -1587.5025 440.04338 245.42892 133.96863 940.73257 -1587.5025 0 160800 -1587.5498 -1587.5498 -881.04263 -200.23078 -1383.4799 -1059.4172 -1587.5498 0 160900 -1587.5506 -1587.5506 -12.063409 5.1362627 -9.6432334 -31.683255 -1587.5506 0 161000 -1587.5506 -1587.5506 0.93628507 4.0969503 0.52047536 -1.8085705 -1587.5506 0 161100 -1587.5506 -1587.5506 -0.33456374 0.042238518 -0.14178717 -0.90414257 -1587.5506 0 161200 -1587.5506 -1587.5506 0.13333501 0.6121043 -0.12900349 -0.083095766 -1587.5506 0 161300 -1587.5506 -1587.5506 -0.29049201 -0.51722468 -0.14326723 -0.21098413 -1587.5506 0 161400 -1587.5506 -1587.5506 -0.072284274 0.029799426 0.10231884 -0.34897109 -1587.5506 0 161500 -1587.5506 -1587.5506 0.0049885444 0.0033469447 0.0048003229 0.0068183657 -1587.5506 0 161600 -1587.5506 -1587.5506 0.0015223497 0.0022142335 0.0016050453 0.00074777037 -1587.5506 0 161700 -1587.5506 -1587.5506 0.00059141906 0.0023648649 4.3280504e-05 -0.0006338882 -1587.5506 0 161800 -1587.5506 -1587.5506 1.5829688e-05 2.6827958e-05 1.3951591e-05 6.7095149e-06 -1587.5506 0 161853 -1587.5506 -1587.5506 6.2344075e-07 5.3858924e-07 4.2029807e-07 9.1143494e-07 -1587.5506 0 Loop time of 3.1732 on 1 procs for 1160 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 = -1587.40386554 -1587.55061598 -1587.55061598 Force two-norm initial, final = 17.484 1.70199e-09 Force max component initial, final = 16.8336 1.04987e-09 Final line search alpha, max atom move = 1 1.04987e-09 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2412 | 2.2412 | 2.2412 | 0.0 | 70.63 Neigh | 0.55927 | 0.55927 | 0.55927 | 0.0 | 17.62 Comm | 0.12187 | 0.12187 | 0.12187 | 0.0 | 3.84 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.01 Modify | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 0.04 Other | | 0.2493 | | | 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 234 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 : 161853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161853 -1588.6901 -1588.6901 -5141.6828 -743.16543 377.865 -15059.748 -1588.6901 0 161900 -1588.8408 -1588.8408 -281.65796 -1087.4516 -382.78149 625.25919 -1588.8408 0 162000 -1588.8479 -1588.8479 -156.53738 -433.43088 -59.352921 23.171648 -1588.8479 0 162100 -1588.8481 -1588.8481 5.8148349 -13.215661 4.4002481 26.259918 -1588.8481 0 162200 -1588.8481 -1588.8481 4.3044127 -0.54378999 19.5905 -6.1334721 -1588.8481 0 162300 -1588.8481 -1588.8481 0.5180128 0.28530211 0.26238173 1.0063546 -1588.8481 0 162400 -1588.8481 -1588.8481 0.20740747 0.28508466 0.081861038 0.2552767 -1588.8481 0 162500 -1588.8481 -1588.8481 0.15359148 -0.099300059 0.24133524 0.31873925 -1588.8481 0 162600 -1588.8481 -1588.8481 0.0083498423 -0.017722847 0.053840545 -0.011068172 -1588.8481 0 162619 -1588.8481 -1588.8481 0.013430581 -0.21772869 0.17096591 0.087054526 -1588.8481 0 Loop time of 1.69323 on 1 procs for 766 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 = -1588.69008173 -1588.84813033 -1588.84813033 Force two-norm initial, final = 18.0427 0.000338618 Force max component initial, final = 17.3355 0.000250445 Final line search alpha, max atom move = 1 0.000250445 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0925 | 1.0925 | 1.0925 | 0.0 | 64.52 Neigh | 0.40203 | 0.40203 | 0.40203 | 0.0 | 23.74 Comm | 0.059994 | 0.059994 | 0.059994 | 0.0 | 3.54 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.05 Other | | 0.1377 | | | 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 296 Dangerous builds = 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 : 162619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162619 -1589.9846 -1589.9846 -5008.2546 -1353.5069 786.61287 -14457.87 -1589.9846 0 162700 -1590.1319 -1590.1319 -75.944433 -57.619614 15.278719 -185.4924 -1590.1319 0 162800 -1590.1339 -1590.1339 -3.349139 22.698557 -27.022202 -5.7237723 -1590.1339 0 162900 -1590.134 -1590.134 -1.3538983 3.7711349 -2.9023506 -4.9304793 -1590.134 0 163000 -1590.134 -1590.134 2.0957991 6.7062884 -2.0646689 1.645778 -1590.134 0 163100 -1590.134 -1590.134 -1.5739839 -0.11237218 -2.7831092 -1.8264703 -1590.134 0 163200 -1590.134 -1590.134 0.0010745421 -0.55992543 -0.13563705 0.6987861 -1590.134 0 163300 -1590.134 -1590.134 -0.19616726 -0.014956053 -0.08944554 -0.48410017 -1590.134 0 163400 -1590.134 -1590.134 0.0011147748 -0.0030774942 0.0088837919 -0.0024619734 -1590.134 0 163423 -1590.134 -1590.134 0.024459324 0.045123871 0.044666067 -0.016411965 -1590.134 0 Loop time of 2.33855 on 1 procs for 804 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 = -1589.98463938 -1590.13397865 -1590.13397865 Force two-norm initial, final = 17.4103 7.83859e-05 Force max component initial, final = 16.6323 5.18752e-05 Final line search alpha, max atom move = 1 5.18752e-05 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5752 | 1.5752 | 1.5752 | 0.0 | 67.36 Neigh | 0.39224 | 0.39224 | 0.39224 | 0.0 | 16.77 Comm | 0.09511 | 0.09511 | 0.09511 | 0.0 | 4.07 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.04 Other | | 0.2749 | | | 11.75 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: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 278 Dangerous builds = 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 : 163423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163423 -1591.1645 -1591.1645 -4569.5062 -2137.0424 1281.9816 -12853.458 -1591.1645 0 163500 -1591.2771 -1591.2771 -51.899663 -108.98218 27.979798 -74.696606 -1591.2771 0 163600 -1591.2815 -1591.2815 -42.067888 -31.942588 -108.40184 14.140763 -1591.2815 0 163700 -1591.2816 -1591.2816 -10.063577 3.548199 -21.23234 -12.50659 -1591.2816 0 163800 -1591.2816 -1591.2816 10.678453 16.02645 1.659455 14.349456 -1591.2816 0 163900 -1591.2816 -1591.2816 -0.24845111 -0.4236168 0.25321539 -0.57495194 -1591.2816 0 164000 -1591.2816 -1591.2816 0.64839806 0.10919702 0.14877375 1.6872234 -1591.2816 0 164100 -1591.2816 -1591.2816 -0.44268493 -0.14068258 -0.30374732 -0.8836249 -1591.2816 0 164162 -1591.2816 -1591.2816 -0.23470644 0.51299964 -1.0854815 -0.13163745 -1591.2816 0 Loop time of 1.73257 on 1 procs for 739 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.16453669 -1591.2816009 -1591.2816009 Force two-norm initial, final = 15.6582 0.00140658 Force max component initial, final = 14.7781 0.00124731 Final line search alpha, max atom move = 1 0.00124731 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2425 | 1.2425 | 1.2425 | 0.0 | 71.71 Neigh | 0.28086 | 0.28086 | 0.28086 | 0.0 | 16.21 Comm | 0.069571 | 0.069571 | 0.069571 | 0.0 | 4.02 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.05 Other | | 0.1386 | | | 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: 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 : 164162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164162 -1592.0731 -1592.0731 -3457.6189 -2870.9248 2018.4025 -9520.3343 -1592.0731 0 164200 -1592.1336 -1592.1336 -371.595 -304.52051 -546.52167 -263.74281 -1592.1336 0 164300 -1592.1378 -1592.1378 48.133609 -23.874788 116.59816 51.67746 -1592.1378 0 164400 -1592.1379 -1592.1379 6.0698041 -17.038834 -5.6599171 40.908163 -1592.1379 0 164500 -1592.1379 -1592.1379 0.89740834 0.74004191 0.92856187 1.0236212 -1592.1379 0 164600 -1592.1379 -1592.1379 0.18194804 0.11271303 0.29590262 0.13722848 -1592.1379 0 164700 -1592.1379 -1592.1379 0.00136182 -0.012635391 -0.0059496288 0.02267048 -1592.1379 0 164800 -1592.1379 -1592.1379 -0.011806553 0.010104829 0.0033805157 -0.048905003 -1592.1379 0 164900 -1592.1379 -1592.1379 0.00022099833 0.0006025324 0.00053306506 -0.00047260247 -1592.1379 0 165000 -1592.1379 -1592.1379 -2.3120569e-06 -2.2401326e-06 -2.1843233e-06 -2.5117148e-06 -1592.1379 0 165100 -1592.1379 -1592.1379 2.0074737e-07 2.4680891e-07 2.146161e-07 1.4081711e-07 -1592.1379 0 165138 -1592.1379 -1592.1379 1.9027683e-10 4.0515227e-09 3.9002068e-08 -4.248276e-08 -1592.1379 0 Loop time of 2.60405 on 1 procs for 976 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 = -1592.0730741 -1592.13788903 -1592.13788903 Force two-norm initial, final = 12.1083 2.62695e-10 Force max component initial, final = 10.9404 5.465e-11 Final line search alpha, max atom move = 1 5.465e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9945 | 1.9945 | 1.9945 | 0.0 | 76.59 Neigh | 0.27467 | 0.27467 | 0.27467 | 0.0 | 10.55 Comm | 0.069452 | 0.069452 | 0.069452 | 0.0 | 2.67 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 0.05 Other | | 0.264 | | | 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: 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 = 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 : 165138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165138 -1592.5682 -1592.5682 -2002.5822 -3538.4007 2704.354 -5173.6999 -1592.5682 0 165200 -1592.5861 -1592.5861 -434.95303 -315.60166 -600.58338 -388.67406 -1592.5861 0 165300 -1592.5866 -1592.5866 -26.032347 0.37930923 -87.677715 9.2013632 -1592.5866 0 165400 -1592.5867 -1592.5867 1.8881359 5.7955096 7.014154 -7.1452558 -1592.5867 0 165500 -1592.5867 -1592.5867 1.3344219 -0.36914007 5.3655156 -0.99310972 -1592.5867 0 165600 -1592.5867 -1592.5867 -0.45673963 -0.31061034 -0.80401201 -0.25559655 -1592.5867 0 165700 -1592.5867 -1592.5867 0.042013653 0.017072247 0.12692601 -0.017957294 -1592.5867 0 165800 -1592.5867 -1592.5867 -0.01122873 -0.00050680833 -0.0094414884 -0.023737893 -1592.5867 0 165900 -1592.5867 -1592.5867 0.01387663 0.013483989 0.011412323 0.016733579 -1592.5867 0 166000 -1592.5867 -1592.5867 -3.8311227e-05 -3.8919422e-05 -4.725554e-05 -2.8758718e-05 -1592.5867 0 166100 -1592.5867 -1592.5867 9.1645157e-08 8.619168e-08 2.2868021e-06 -2.0980583e-06 -1592.5867 0 166113 -1592.5867 -1592.5867 1.0980783e-07 1.0420188e-07 -3.1357907e-07 5.3880068e-07 -1592.5867 0 Loop time of 3.50035 on 1 procs for 975 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 = -1592.5681556 -1592.58666837 -1592.58666837 Force two-norm initial, final = 8.03521 7.99912e-10 Force max component initial, final = 5.94332 6.18979e-10 Final line search alpha, max atom move = 1 6.18979e-10 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6622 | 2.6622 | 2.6622 | 0.0 | 76.06 Neigh | 0.40085 | 0.40085 | 0.40085 | 0.0 | 11.45 Comm | 0.15647 | 0.15647 | 0.15647 | 0.0 | 4.47 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0011587 | 0.0011587 | 0.0011587 | 0.0 | 0.03 Other | | 0.2794 | | | 7.98 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: 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 = 188 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 : 166113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166113 -1592.6079 -1592.6079 -117.34881 -3569.4273 3415.1815 -197.8006 -1592.6079 0 166200 -1592.6089 -1592.6089 0.52736262 3.1698724 -0.20813621 -1.3796484 -1592.6089 0 166300 -1592.6089 -1592.6089 -1.3442464 -0.6254505 -1.7852502 -1.6220385 -1592.6089 0 166400 -1592.6089 -1592.6089 0.054489069 -0.17844235 0.13121291 0.21069665 -1592.6089 0 166500 -1592.6089 -1592.6089 -0.031032915 -0.021552716 -0.037914301 -0.033631728 -1592.6089 0 166570 -1592.6089 -1592.6089 0.00012493414 -0.00064531749 -0.00087820207 0.001898322 -1592.6089 0 Loop time of 1.54417 on 1 procs for 457 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 = -1592.60792306 -1592.60892621 -1592.60892621 Force two-norm initial, final = 5.67882 6.54751e-06 Force max component initial, final = 4.09962 2.18029e-06 Final line search alpha, max atom move = 1 2.18029e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.235 | 1.235 | 1.235 | 0.0 | 79.98 Neigh | 0.096095 | 0.096095 | 0.096095 | 0.0 | 6.22 Comm | 0.028031 | 0.028031 | 0.028031 | 0.0 | 1.82 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.04 Other | | 0.1843 | | | 11.94 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: 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 = 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 : 166570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166570 -1592.192 -1592.192 1896.5434 384.12588 371.60141 4933.9029 -1592.192 0 166600 -1592.2056 -1592.2056 -999.42025 -1395.0836 -1037.7504 -565.42672 -1592.2056 0 166700 -1592.207 -1592.207 3.1553831 -54.889129 12.714412 51.640866 -1592.207 0 166800 -1592.2071 -1592.2071 1.7704503 -5.7762301 11.456313 -0.36873217 -1592.2071 0 166900 -1592.2071 -1592.2071 15.011372 23.816441 9.3888646 11.828809 -1592.2071 0 167000 -1592.2071 -1592.2071 0.1284564 -0.11537604 0.63073807 -0.12999282 -1592.2071 0 167100 -1592.2071 -1592.2071 -0.076655314 -0.19758213 -0.019243852 -0.013139961 -1592.2071 0 167200 -1592.2071 -1592.2071 0.1433495 0.11757599 0.27885282 0.033619697 -1592.2071 0 167300 -1592.2071 -1592.2071 0.0051307759 -0.024792749 0.0059434786 0.034241598 -1592.2071 0 167400 -1592.2071 -1592.2071 0.00029851699 0.00052619765 -0.00027715226 0.00064650559 -1592.2071 0 167500 -1592.2071 -1592.2071 7.6436971e-06 2.6675169e-06 7.1408188e-06 1.3122756e-05 -1592.2071 0 167555 -1592.2071 -1592.2071 -1.0676506e-07 2.2689907e-09 -3.1820341e-07 -4.3607614e-09 -1592.2071 0 Loop time of 3.34512 on 1 procs for 985 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 = -1592.19204264 -1592.20707374 -1592.20707374 Force two-norm initial, final = 5.94564 3.75881e-10 Force max component initial, final = 5.66671 3.65534e-10 Final line search alpha, max atom move = 1 3.65534e-10 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.582 | 2.582 | 2.582 | 0.0 | 77.19 Neigh | 0.36167 | 0.36167 | 0.36167 | 0.0 | 10.81 Comm | 0.10424 | 0.10424 | 0.10424 | 0.0 | 3.12 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.03 Other | | 0.2959 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 167555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167555 -1591.7967 -1591.7967 1749.2972 -3082.8574 3459.6541 4871.095 -1591.7967 0 167600 -1591.8114 -1591.8114 447.24 536.07435 114.39751 691.24813 -1591.8114 0 167700 -1591.8123 -1591.8123 9.4739006 -6.7559482 -13.614106 48.791756 -1591.8123 0 167800 -1591.8124 -1591.8124 -2.6683424 4.9858258 -7.0156476 -5.9752054 -1591.8124 0 167900 -1591.8124 -1591.8124 -4.6863255 -6.5096819 -0.66164715 -6.8876474 -1591.8124 0 168000 -1591.8124 -1591.8124 -0.18304282 -0.12247455 -0.055963813 -0.37069009 -1591.8124 0 168100 -1591.8124 -1591.8124 -0.12295555 -0.14257945 -0.18126667 -0.045020522 -1591.8124 0 168200 -1591.8124 -1591.8124 -0.00014883964 -0.0015626861 0.00065565843 0.00046050879 -1591.8124 0 168300 -1591.8124 -1591.8124 -0.0001037391 -0.00016368496 -0.00014510883 -2.423487e-06 -1591.8124 0 168400 -1591.8124 -1591.8124 1.0843119e-07 1.1052702e-07 4.8597428e-08 1.6616911e-07 -1591.8124 0 168428 -1591.8124 -1591.8124 4.7848843e-08 -6.6292311e-08 1.4119934e-07 6.8639503e-08 -1591.8124 0 Loop time of 3.15979 on 1 procs for 873 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 = -1591.79669512 -1591.8123553 -1591.8123553 Force two-norm initial, final = 7.90714 2.03143e-10 Force max component initial, final = 5.59551 1.62194e-10 Final line search alpha, max atom move = 1 1.62194e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2748 | 2.2748 | 2.2748 | 0.0 | 71.99 Neigh | 0.47725 | 0.47725 | 0.47725 | 0.0 | 15.10 Comm | 0.12846 | 0.12846 | 0.12846 | 0.0 | 4.07 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.01 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.03 Other | | 0.278 | | | 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: 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 = 226 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 : 168428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168428 -1591.222 -1591.222 2530.9357 -2730.0844 3315.9775 7006.9139 -1591.222 0 168500 -1591.252 -1591.252 43.064835 -28.377798 82.294375 75.277928 -1591.252 0 168600 -1591.2525 -1591.2525 4.7897446 -11.048279 17.297696 8.1198169 -1591.2525 0 168700 -1591.2525 -1591.2525 3.8131866 4.4955184 4.4024154 2.5416261 -1591.2525 0 168800 -1591.2525 -1591.2525 -5.0073338 -4.8053844 -7.1625799 -3.0540371 -1591.2525 0 168900 -1591.2525 -1591.2525 0.083630725 -0.035501271 0.072288642 0.2141048 -1591.2525 0 169000 -1591.2525 -1591.2525 0.0051708866 -0.0094107428 0.0022228774 0.022700525 -1591.2525 0 169100 -1591.2525 -1591.2525 0.0035694158 0.073636836 -0.0034123255 -0.059516263 -1591.2525 0 169200 -1591.2525 -1591.2525 9.2647714e-05 0.00024008577 9.338128e-05 -5.5523909e-05 -1591.2525 0 169300 -1591.2525 -1591.2525 4.6527589e-07 2.560299e-07 3.2779889e-07 8.1199886e-07 -1591.2525 0 169378 -1591.2525 -1591.2525 -2.0291582e-07 8.1303465e-08 -3.5711459e-07 -3.3293633e-07 -1591.2525 0 Loop time of 2.32549 on 1 procs for 950 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 = -1591.22201075 -1591.25249895 -1591.25249895 Force two-norm initial, final = 9.74959 5.70456e-10 Force max component initial, final = 8.05026 4.10329e-10 Final line search alpha, max atom move = 1 4.10329e-10 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6819 | 1.6819 | 1.6819 | 0.0 | 72.33 Neigh | 0.32846 | 0.32846 | 0.32846 | 0.0 | 14.12 Comm | 0.063712 | 0.063712 | 0.063712 | 0.0 | 2.74 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.04 Other | | 0.2501 | | | 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: 59764 ave 59764 max 59764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59764 Ave neighs/atom = 515.207 Neighbor list builds = 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 : 169378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169378 -1590.6147 -1590.6147 2810.9619 -2261.7295 3010.6952 7683.9198 -1590.6147 0 169400 -1590.6463 -1590.6463 -101.38079 -228.45912 -96.302434 20.619192 -1590.6463 0 169500 -1590.6496 -1590.6496 75.300684 77.75631 88.245454 59.900287 -1590.6496 0 169600 -1590.65 -1590.65 -0.25930177 -0.24094468 -5.6774976 5.1405369 -1590.65 0 169700 -1590.65 -1590.65 -8.1369731 -13.213568 -14.365431 3.1680795 -1590.65 0 169800 -1590.65 -1590.65 -0.69211633 -1.1095054 -0.77509639 -0.19174722 -1590.65 0 169900 -1590.65 -1590.65 -0.24651095 -0.30340804 -0.26771708 -0.16840775 -1590.65 0 170000 -1590.65 -1590.65 -0.031734898 -0.045607969 -0.03025764 -0.019339085 -1590.65 0 170072 -1590.65 -1590.65 -0.034793966 -0.027099855 -0.025340397 -0.051941646 -1590.65 0 Loop time of 1.62252 on 1 procs for 694 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 = -1590.61467381 -1590.65002283 -1590.65002283 Force two-norm initial, final = 10.1794 7.67108e-05 Force max component initial, final = 8.83012 5.96865e-05 Final line search alpha, max atom move = 1 5.96865e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0943 | 1.0943 | 1.0943 | 0.0 | 67.44 Neigh | 0.30342 | 0.30342 | 0.30342 | 0.0 | 18.70 Comm | 0.057178 | 0.057178 | 0.057178 | 0.0 | 3.52 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.0045986 | 0.0045986 | 0.0045986 | 0.0 | 0.28 Other | | 0.1629 | | | 10.04 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: 59780 ave 59780 max 59780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59780 Ave neighs/atom = 515.345 Neighbor list builds = 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 : 170072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170072 -1590.057 -1590.057 2598.8224 -1884.5638 2506.1186 7174.9122 -1590.057 0 170100 -1590.0853 -1590.0853 -353.06807 -858.98033 -109.96407 -90.259805 -1590.0853 0 170200 -1590.0877 -1590.0877 -46.363345 -3.3083259 -67.23968 -68.542029 -1590.0877 0 170300 -1590.0877 -1590.0877 -3.075205 -0.934441 -5.1069215 -3.1842525 -1590.0877 0 170400 -1590.0877 -1590.0877 -3.0146166 -2.2414209 -4.894378 -1.9080509 -1590.0877 0 170500 -1590.0877 -1590.0877 -0.26745994 -1.8207941 1.2092376 -0.19082333 -1590.0877 0 170600 -1590.0877 -1590.0877 -0.00079975689 -0.0050194882 0.023755218 -0.021135001 -1590.0877 0 170700 -1590.0877 -1590.0877 0.00098550202 -0.0030453097 -0.007320342 0.013322158 -1590.0877 0 170800 -1590.0877 -1590.0877 -0.00016873754 0.0017380811 -0.001630027 -0.00061426674 -1590.0877 0 170900 -1590.0877 -1590.0877 -2.3488318e-08 -8.1479455e-07 1.1612277e-06 -4.1689805e-07 -1590.0877 0 170975 -1590.0877 -1590.0877 -2.9801326e-08 -7.7792798e-08 -2.0827629e-07 1.9666511e-07 -1590.0877 0 Loop time of 1.98454 on 1 procs for 903 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 = -1590.05704466 -1590.08772564 -1590.08772564 Force two-norm initial, final = 9.3285 3.57775e-10 Force max component initial, final = 8.24735 2.39451e-10 Final line search alpha, max atom move = 1 2.39451e-10 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5244 | 1.5244 | 1.5244 | 0.0 | 76.81 Neigh | 0.19385 | 0.19385 | 0.19385 | 0.0 | 9.77 Comm | 0.083731 | 0.083731 | 0.083731 | 0.0 | 4.22 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.05 Other | | 0.1814 | | | 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: 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 = 179 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 : 170975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170975 -1589.5936 -1589.5936 2219.2426 -1386.6411 1998.226 6046.1429 -1589.5936 0 171000 -1589.6131 -1589.6131 -827.62137 -1597.3869 -251.0033 -634.47391 -1589.6131 0 171100 -1589.6155 -1589.6155 -65.134306 -9.8073622 -67.120281 -118.47527 -1589.6155 0 171200 -1589.6156 -1589.6156 9.3436837 12.365329 4.2808598 11.384863 -1589.6156 0 171300 -1589.6156 -1589.6156 2.3741595 14.978448 -1.100763 -6.7552061 -1589.6156 0 171400 -1589.6156 -1589.6156 -0.22477118 -0.19178032 -0.19328588 -0.28924732 -1589.6156 0 171491 -1589.6156 -1589.6156 -0.10317901 -0.14310399 -0.085779538 -0.080653511 -1589.6156 0 Loop time of 1.2436 on 1 procs for 516 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 = -1589.59364727 -1589.61557079 -1589.61557079 Force two-norm initial, final = 7.76905 0.000257801 Force max component initial, final = 6.95158 0.000164582 Final line search alpha, max atom move = 1 0.000164582 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83114 | 0.83114 | 0.83114 | 0.0 | 66.83 Neigh | 0.25602 | 0.25602 | 0.25602 | 0.0 | 20.59 Comm | 0.039442 | 0.039442 | 0.039442 | 0.0 | 3.17 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.04 Other | | 0.1164 | | | 9.36 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: 59676 ave 59676 max 59676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59676 Ave neighs/atom = 514.448 Neighbor list builds = 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 : 171491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171491 -1589.2491 -1589.2491 1646.7519 -996.01906 1397.3316 4538.943 -1589.2491 0 171500 -1589.2577 -1589.2577 -297.01884 2160.6227 -1823.268 -1228.4112 -1589.2577 0 171600 -1589.2611 -1589.2611 53.866339 15.149148 95.342476 51.107393 -1589.2611 0 171700 -1589.2614 -1589.2614 -6.536442 -11.425105 -11.351813 3.1675926 -1589.2614 0 171800 -1589.2614 -1589.2614 -2.5345435 1.4831729 -2.9664126 -6.1203908 -1589.2614 0 171900 -1589.2614 -1589.2614 -2.4964932 -2.2930162 -2.5749144 -2.6215489 -1589.2614 0 172000 -1589.2614 -1589.2614 -0.087461635 -0.20310768 -0.69945642 0.64017919 -1589.2614 0 172100 -1589.2614 -1589.2614 0.73842465 0.56117596 0.69209145 0.96200654 -1589.2614 0 172200 -1589.2614 -1589.2614 -0.051032578 -0.0073021256 -0.061989425 -0.083806184 -1589.2614 0 172300 -1589.2614 -1589.2614 0.015806862 0.028688526 -0.0028296981 0.021561759 -1589.2614 0 172400 -1589.2614 -1589.2614 0.0027231318 0.002262674 0.0023269639 0.0035797575 -1589.2614 0 172500 -1589.2614 -1589.2614 1.9317995e-05 -4.1407235e-05 9.2673945e-05 6.6872756e-06 -1589.2614 0 172600 -1589.2614 -1589.2614 -2.8557211e-07 -3.5453769e-07 -3.9393353e-07 -1.0824512e-07 -1589.2614 0 172693 -1589.2614 -1589.2614 -4.9635403e-09 1.8106354e-08 -3.3345113e-08 3.4813826e-10 -1589.2614 0 Loop time of 2.36308 on 1 procs for 1202 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 = -1589.24913242 -1589.26141783 -1589.26141783 Force two-norm initial, final = 5.78588 7.14319e-11 Force max component initial, final = 5.21981 3.83524e-11 Final line search alpha, max atom move = 1 3.83524e-11 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7681 | 1.7681 | 1.7681 | 0.0 | 74.82 Neigh | 0.25088 | 0.25088 | 0.25088 | 0.0 | 10.62 Comm | 0.086253 | 0.086253 | 0.086253 | 0.0 | 3.65 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.01 Modify | 0.001194 | 0.001194 | 0.001194 | 0.0 | 0.05 Other | | 0.2564 | | | 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: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 200 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 : 172693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172693 -1589.0343 -1589.0343 1011.1503 -635.76562 838.28427 2830.9324 -1589.0343 0 172700 -1589.0376 -1589.0376 273.71896 166.43338 360.20237 294.52112 -1589.0376 0 172800 -1589.0391 -1589.0391 14.661544 26.745593 10.387765 6.8512721 -1589.0391 0 172900 -1589.0392 -1589.0392 -2.8003066 -4.0707822 -2.2018121 -2.1283256 -1589.0392 0 173000 -1589.0392 -1589.0392 -0.10357251 0.13785866 -0.069480158 -0.37909604 -1589.0392 0 173100 -1589.0392 -1589.0392 0.0015117338 -0.0049334791 -0.0038150747 0.013283755 -1589.0392 0 173200 -1589.0392 -1589.0392 -0.00020188261 0.00011886981 -0.0008206915 9.6173877e-05 -1589.0392 0 173300 -1589.0392 -1589.0392 -1.1158117e-06 -3.4714928e-05 1.841825e-05 1.2949243e-05 -1589.0392 0 173400 -1589.0392 -1589.0392 -3.7941992e-09 -1.9397756e-07 2.5504805e-07 -7.2453092e-08 -1589.0392 0 173440 -1589.0392 -1589.0392 2.3049545e-09 7.0061748e-08 -1.279941e-07 6.4847211e-08 -1589.0392 0 Loop time of 2.42078 on 1 procs for 747 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 = -1589.03434512 -1589.0391899 -1589.0391899 Force two-norm initial, final = 3.60184 2.14469e-10 Force max component initial, final = 3.25612 1.47231e-10 Final line search alpha, max atom move = 1 1.47231e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.796 | 1.796 | 1.796 | 0.0 | 74.19 Neigh | 0.27663 | 0.27663 | 0.27663 | 0.0 | 11.43 Comm | 0.083019 | 0.083019 | 0.083019 | 0.0 | 3.43 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.04 Other | | 0.2639 | | | 10.90 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: 59676 ave 59676 max 59676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59676 Ave neighs/atom = 514.448 Neighbor list builds = 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 : 173440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173440 -1588.9548 -1588.9548 386.51674 -228.42013 316.08714 1071.8832 -1588.9548 0 173500 -1588.9555 -1588.9555 -63.317472 -159.74921 8.4221493 -38.625352 -1588.9555 0 173600 -1588.9555 -1588.9555 -0.11661024 -0.318987 0.7395295 -0.77037322 -1588.9555 0 173700 -1588.9555 -1588.9555 -2.751328 0.40018213 -6.0944195 -2.5597467 -1588.9555 0 173800 -1588.9555 -1588.9555 1.0834513 0.53339698 2.0616784 0.65527852 -1588.9555 0 173900 -1588.9555 -1588.9555 -0.0065255481 -0.074631111 -0.11801402 0.17306848 -1588.9555 0 174000 -1588.9555 -1588.9555 -0.017432328 -0.017917365 -0.013718011 -0.020661608 -1588.9555 0 174100 -1588.9555 -1588.9555 0.010352431 0.017501272 0.013395723 0.00016029765 -1588.9555 0 174200 -1588.9555 -1588.9555 0.00035132285 0.00032964387 0.00045853589 0.0002657888 -1588.9555 0 174274 -1588.9555 -1588.9555 -2.5062618e-08 -3.6999729e-08 -4.841282e-08 1.0224696e-08 -1588.9555 0 Loop time of 2.60909 on 1 procs for 834 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 = -1588.95477994 -1588.95548831 -1588.95548831 Force two-norm initial, final = 1.36094 9.0582e-11 Force max component initial, final = 1.233 5.56917e-11 Final line search alpha, max atom move = 1 5.56917e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0881 | 2.0881 | 2.0881 | 0.0 | 80.03 Neigh | 0.23726 | 0.23726 | 0.23726 | 0.0 | 9.09 Comm | 0.075197 | 0.075197 | 0.075197 | 0.0 | 2.88 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.04 Other | | 0.2073 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 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 = 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 : 174274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174274 -1589.0115 -1589.0115 -189.01745 164.6899 -110.83855 -620.90372 -1589.0115 0 174300 -1589.0117 -1589.0117 19.812288 57.425428 5.6780304 -3.6665937 -1589.0117 0 174400 -1589.0117 -1589.0117 0.87081954 0.71518565 1.1456825 0.75159043 -1589.0117 0 174500 -1589.0117 -1589.0117 -0.32956315 -0.62637023 -0.25088306 -0.11143615 -1589.0117 0 174526 -1589.0117 -1589.0117 -0.66410284 -0.70918162 -0.53717411 -0.7459528 -1589.0117 0 Loop time of 0.621699 on 1 procs for 252 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 = -1589.01147725 -1589.01174039 -1589.01174039 Force two-norm initial, final = 0.781926 0.00162851 Force max component initial, final = 0.714261 0.000858117 Final line search alpha, max atom move = 1 0.000858117 Iterations, force evaluations = 252 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39281 | 0.39281 | 0.39281 | 0.0 | 63.18 Neigh | 0.16677 | 0.16677 | 0.16677 | 0.0 | 26.83 Comm | 0.022996 | 0.022996 | 0.022996 | 0.0 | 3.70 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.04 Other | | 0.03877 | | | 6.24 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: 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 = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174526 -1589.2039 -1589.2039 -900.8273 456.38027 -724.86636 -2433.9958 -1589.2039 0 174600 -1589.2075 -1589.2075 -6.678784 45.50209 -19.94815 -45.590292 -1589.2075 0 174700 -1589.2075 -1589.2075 -6.6350029 -10.928547 -12.932232 3.9557696 -1589.2075 0 174800 -1589.2075 -1589.2075 0.27375761 0.9538969 0.46284284 -0.59546691 -1589.2075 0 174900 -1589.2075 -1589.2075 -0.0037261426 0.026787945 0.022919272 -0.060885644 -1589.2075 0 175000 -1589.2075 -1589.2075 0.01012792 0.017610445 0.020884923 -0.0081116101 -1589.2075 0 175100 -1589.2075 -1589.2075 0.038748055 0.089762531 0.023113786 0.0033678487 -1589.2075 0 175200 -1589.2075 -1589.2075 0.0044363682 0.0032151228 0.0071231194 0.0029708623 -1589.2075 0 175300 -1589.2075 -1589.2075 1.3034691e-07 -1.7224967e-07 4.8613002e-08 5.1467739e-07 -1589.2075 0 175400 -1589.2075 -1589.2075 3.2978509e-08 -7.4434346e-08 3.2336806e-07 -1.4999819e-07 -1589.2075 0 175405 -1589.2075 -1589.2075 1.3881258e-07 5.6967169e-08 2.3924861e-07 1.2022195e-07 -1589.2075 0 Loop time of 2.78816 on 1 procs for 879 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 = -1589.20392327 -1589.20751916 -1589.20751916 Force two-norm initial, final = 3.07207 3.37304e-10 Force max component initial, final = 2.79991 2.75193e-10 Final line search alpha, max atom move = 1 2.75193e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2326 | 2.2326 | 2.2326 | 0.0 | 80.07 Neigh | 0.1862 | 0.1862 | 0.1862 | 0.0 | 6.68 Comm | 0.083781 | 0.083781 | 0.083781 | 0.0 | 3.00 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.01 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.04 Other | | 0.2843 | | | 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: 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 = 150 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175405 -1589.5273 -1589.5273 -1390.0424 947.9329 -1188.019 -3930.0411 -1589.5273 0 175500 -1589.5371 -1589.5371 114.59519 127.14783 122.63415 94.003601 -1589.5371 0 175600 -1589.5373 -1589.5373 -6.8040154 -1.7165161 -6.6227411 -12.072789 -1589.5373 0 175700 -1589.5373 -1589.5373 -0.98434342 -1.924891 -0.71525631 -0.31288292 -1589.5373 0 175800 -1589.5373 -1589.5373 -0.080457085 -1.2810753 0.088263247 0.95144085 -1589.5373 0 175900 -1589.5373 -1589.5373 -0.2368031 -0.57215407 0.051501157 -0.1897564 -1589.5373 0 176000 -1589.5373 -1589.5373 -0.43448388 0.23559257 -1.1338323 -0.40521187 -1589.5373 0 176100 -1589.5373 -1589.5373 -0.15586289 -0.12074651 0.074133482 -0.42097564 -1589.5373 0 176151 -1589.5373 -1589.5373 -0.0040518904 -0.0050564847 0.00065640573 -0.0077555922 -1589.5373 0 Loop time of 2.4137 on 1 procs for 746 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 = -1589.52733878 -1589.5372651 -1589.5372651 Force two-norm initial, final = 5.02236 4.98538e-05 Force max component initial, final = 4.52043 1.19303e-05 Final line search alpha, max atom move = 1 1.19303e-05 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7373 | 1.7373 | 1.7373 | 0.0 | 71.98 Neigh | 0.35089 | 0.35089 | 0.35089 | 0.0 | 14.54 Comm | 0.087162 | 0.087162 | 0.087162 | 0.0 | 3.61 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.04 Other | | 0.2372 | | | 9.83 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: 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 = 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 : 176151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176151 -1589.9701 -1589.9701 -1953.6616 1192.7269 -1690.2273 -5363.4844 -1589.9701 0 176200 -1589.9878 -1589.9878 -1326.4969 -1483.3575 -1964.6506 -531.48257 -1589.9878 0 176300 -1589.9887 -1589.9887 -4.2693094 -10.228852 -4.3471268 1.7680506 -1589.9887 0 176400 -1589.9887 -1589.9887 -3.4920384 -3.3719959 -7.161918 0.057798848 -1589.9887 0 176500 -1589.9887 -1589.9887 -1.2692419 -0.45992301 -1.552124 -1.7956788 -1589.9887 0 176600 -1589.9887 -1589.9887 -0.51457302 -0.8194485 -0.17666778 -0.54760278 -1589.9887 0 176700 -1589.9887 -1589.9887 0.00022827064 -0.0016331331 -0.0038240291 0.0061419741 -1589.9887 0 176800 -1589.9887 -1589.9887 5.4714702e-07 1.0713494e-06 4.1472855e-05 -4.0902763e-05 -1589.9887 0 176900 -1589.9887 -1589.9887 2.8958104e-07 6.1084901e-07 8.8141812e-08 1.697523e-07 -1589.9887 0 176945 -1589.9887 -1589.9887 4.5623018e-08 1.2083385e-08 -8.0223935e-08 2.050096e-07 -1589.9887 0 Loop time of 2.45633 on 1 procs for 794 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 = -1589.97010268 -1589.98871107 -1589.98871107 Force two-norm initial, final = 6.84859 2.54948e-10 Force max component initial, final = 6.16831 2.35779e-10 Final line search alpha, max atom move = 1 2.35779e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8927 | 1.8927 | 1.8927 | 0.0 | 77.05 Neigh | 0.26363 | 0.26363 | 0.26363 | 0.0 | 10.73 Comm | 0.073193 | 0.073193 | 0.073193 | 0.0 | 2.98 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.04 Other | | 0.2257 | | | 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: 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 = 210 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 : 176945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176945 -1590.5111 -1590.5111 -2301.3516 1606.1332 -2143.0918 -6367.0961 -1590.5111 0 177000 -1590.5374 -1590.5374 -28.31837 133.22516 35.145858 -253.32613 -1590.5374 0 177100 -1590.5383 -1590.5383 -13.45837 -9.5092961 -5.5114836 -25.354332 -1590.5383 0 177200 -1590.5383 -1590.5383 -13.245051 -10.549045 -11.601324 -17.584784 -1590.5383 0 177300 -1590.5383 -1590.5383 -3.8610648 5.0311433 -23.420628 6.8062903 -1590.5383 0 177400 -1590.5383 -1590.5383 -0.010776231 -0.014048736 -0.009173981 -0.009105976 -1590.5383 0 177409 -1590.5383 -1590.5383 -0.014319964 0.01581107 -0.026104688 -0.032666273 -1590.5383 0 Loop time of 1.98811 on 1 procs for 464 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 = -1590.51108367 -1590.53831474 -1590.53831474 Force two-norm initial, final = 8.22853 5.16856e-05 Force max component initial, final = 7.32102 3.7562e-05 Final line search alpha, max atom move = 1 3.7562e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2765 | 1.2765 | 1.2765 | 0.0 | 64.21 Neigh | 0.50302 | 0.50302 | 0.50302 | 0.0 | 25.30 Comm | 0.10771 | 0.10771 | 0.10771 | 0.0 | 5.42 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.03 Other | | 0.1002 | | | 5.04 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: 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 = 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 : 177409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177409 -1591.1092 -1591.1092 -2548.8628 1951.0871 -2590.9693 -7006.7061 -1591.1092 0 177500 -1591.1416 -1591.1416 -695.70325 -129.35539 -1096.4804 -861.27393 -1591.1416 0 177600 -1591.1419 -1591.1419 -18.650727 13.049036 -30.931529 -38.069689 -1591.1419 0 177700 -1591.1419 -1591.1419 -26.187317 2.5884699 -3.9257856 -77.224634 -1591.1419 0 177800 -1591.1419 -1591.1419 -1.2312645 -2.2614503 -2.1177327 0.68538931 -1591.1419 0 177900 -1591.1419 -1591.1419 -0.3819165 -1.8604325 0.43947749 0.27520554 -1591.1419 0 178000 -1591.1419 -1591.1419 0.012293392 0.038438763 -0.069019908 0.067461321 -1591.1419 0 178100 -1591.1419 -1591.1419 0.010352546 -0.0038940361 0.099594059 -0.064642385 -1591.1419 0 178200 -1591.1419 -1591.1419 0.00070707555 0.00010289555 8.8405884e-05 0.0019299252 -1591.1419 0 178300 -1591.1419 -1591.1419 9.7564631e-08 9.2337659e-07 -6.9680827e-07 6.6125576e-08 -1591.1419 0 178400 -1591.1419 -1591.1419 1.3832379e-07 -1.404721e-07 2.1460586e-07 3.4083762e-07 -1591.1419 0 178500 -1591.1419 -1591.1419 -1.7112927e-08 -2.8606925e-08 -2.4241892e-08 1.5100341e-09 -1591.1419 0 178502 -1591.1419 -1591.1419 -1.1787723e-07 9.6034695e-09 3.1386007e-07 -6.7709523e-07 -1591.1419 0 Loop time of 4.27574 on 1 procs for 1093 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 = -1591.10921468 -1591.14192405 -1591.14192405 Force two-norm initial, final = 9.18149 8.62734e-10 Force max component initial, final = 8.05449 7.78391e-10 Final line search alpha, max atom move = 1 7.78391e-10 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9084 | 2.9084 | 2.9084 | 0.0 | 68.02 Neigh | 0.60561 | 0.60561 | 0.60561 | 0.0 | 14.16 Comm | 0.20254 | 0.20254 | 0.20254 | 0.0 | 4.74 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.01 Modify | 0.0011804 | 0.0011804 | 0.0011804 | 0.0 | 0.03 Other | | 0.5577 | | | 13.04 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: 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 = 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 : 178502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178502 -1591.6938 -1591.6938 -2427.9687 2391.1557 -2960.5885 -6714.4734 -1591.6938 0 178600 -1591.724 -1591.724 18.188745 31.933502 7.7469357 14.885797 -1591.724 0 178700 -1591.7243 -1591.7243 9.9007299 -4.0227382 5.4408241 28.284104 -1591.7243 0 178800 -1591.7243 -1591.7243 2.61156 11.646738 0.45768668 -4.2697452 -1591.7243 0 178900 -1591.7244 -1591.7244 1.050996 1.6778776 2.1205643 -0.64545398 -1591.7244 0 179000 -1591.7244 -1591.7244 0.4370927 0.32715694 0.51771535 0.46640583 -1591.7244 0 179100 -1591.7244 -1591.7244 -0.082977636 -0.10274591 -0.057443106 -0.088743892 -1591.7244 0 179200 -1591.7244 -1591.7244 -0.058925728 -0.069656724 -0.024069951 -0.083050508 -1591.7244 0 179300 -1591.7244 -1591.7244 0.004064284 0.031734443 -5.9964661e-05 -0.019481626 -1591.7244 0 179400 -1591.7244 -1591.7244 0.010057318 0.006028938 0.01412869 0.010014328 -1591.7244 0 179500 -1591.7244 -1591.7244 0.00022930123 -0.0010963605 0.00027376884 0.0015104953 -1591.7244 0 179600 -1591.7244 -1591.7244 -0.00015061923 -0.00021145953 -0.00020914923 -3.1248935e-05 -1591.7244 0 179662 -1591.7244 -1591.7244 -1.0638282e-08 -6.6181377e-08 5.664974e-08 -2.2383207e-08 -1591.7244 0 Loop time of 3.94317 on 1 procs for 1160 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 = -1591.69377788 -1591.72435052 -1591.72435052 Force two-norm initial, final = 9.15527 1.11998e-10 Force max component initial, final = 7.71655 7.60253e-11 Final line search alpha, max atom move = 1 7.60253e-11 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9052 | 2.9052 | 2.9052 | 0.0 | 73.68 Neigh | 0.49602 | 0.49602 | 0.49602 | 0.0 | 12.58 Comm | 0.098323 | 0.098323 | 0.098323 | 0.0 | 2.49 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.03 Other | | 0.4421 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 179662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179662 -1592.1529 -1592.1529 -1837.506 2796.705 -3202.7785 -5106.4444 -1592.1529 0 179700 -1592.1701 -1592.1701 -52.7536 -73.688823 -63.767861 -20.804116 -1592.1701 0 179800 -1592.1714 -1592.1714 12.230987 2.5910258 9.9778574 24.124078 -1592.1714 0 179900 -1592.1714 -1592.1714 4.9768312 0.99358435 5.2119742 8.724935 -1592.1714 0 180000 -1592.1714 -1592.1714 0.80171109 -3.2086823 -1.1482536 6.7620691 -1592.1714 0 180100 -1592.1714 -1592.1714 0.022029248 0.17095778 0.008969465 -0.1138395 -1592.1714 0 180200 -1592.1714 -1592.1714 0.029311245 0.045041978 0.10007691 -0.057185149 -1592.1714 0 180233 -1592.1714 -1592.1714 -0.30894777 -0.48823114 -0.32248655 -0.11612563 -1592.1714 0 Loop time of 2.18378 on 1 procs for 571 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 = -1592.1528863 -1592.17144074 -1592.17144074 Force two-norm initial, final = 7.83617 0.000760337 Force max component initial, final = 5.86711 0.000560728 Final line search alpha, max atom move = 1 0.000560728 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5485 | 1.5485 | 1.5485 | 0.0 | 70.91 Neigh | 0.39715 | 0.39715 | 0.39715 | 0.0 | 18.19 Comm | 0.07192 | 0.07192 | 0.07192 | 0.0 | 3.29 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.03 Other | | 0.1655 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 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 : 180233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180233 -1592.3389 -1592.3389 -682.02876 3185.8596 -3202.8972 -2029.0487 -1592.3389 0 180300 -1592.3425 -1592.3425 -12.482899 -2.7686175 -27.520094 -7.1599859 -1592.3425 0 180400 -1592.3426 -1592.3426 15.80765 0.78432935 39.868484 6.7701361 -1592.3426 0 180500 -1592.3426 -1592.3426 -0.057012742 -1.0385147 -2.240691 3.1081674 -1592.3426 0 180600 -1592.3426 -1592.3426 -0.35864161 -0.3644451 -0.43842637 -0.27305337 -1592.3426 0 180700 -1592.3426 -1592.3426 -0.043257539 -0.031784139 -0.099564533 0.0015760558 -1592.3426 0 180800 -1592.3426 -1592.3426 -0.011899646 -0.057296482 -0.015721664 0.037319209 -1592.3426 0 180900 -1592.3426 -1592.3426 -0.0041926856 -0.013887479 -0.00053031475 0.0018397366 -1592.3426 0 181000 -1592.3426 -1592.3426 -0.0006572386 -7.6324355e-05 -3.4714053e-05 -0.0018606774 -1592.3426 0 181100 -1592.3426 -1592.3426 -7.5784148e-07 -3.0702471e-07 1.8089451e-06 -3.7754449e-06 -1592.3426 0 181166 -1592.3426 -1592.3426 2.7973549e-08 1.062925e-08 3.5505186e-08 3.7786212e-08 -1592.3426 0 Loop time of 3.10484 on 1 procs for 933 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 = -1592.33893617 -1592.34257071 -1592.34257071 Force two-norm initial, final = 5.73263 9.77156e-11 Force max component initial, final = 3.67935 4.34085e-11 Final line search alpha, max atom move = 1 4.34085e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5656 | 2.5656 | 2.5656 | 0.0 | 82.63 Neigh | 0.19022 | 0.19022 | 0.19022 | 0.0 | 6.13 Comm | 0.10885 | 0.10885 | 0.10885 | 0.0 | 3.51 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.03 Other | | 0.2389 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 98 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181166 -1592.1118 -1592.1118 1005.7266 3328.0442 -2938.1611 2627.2967 -1592.1118 0 181200 -1592.1165 -1592.1165 69.924314 242.67556 -59.214508 26.311892 -1592.1165 0 181300 -1592.1169 -1592.1169 24.548785 11.934871 27.460357 34.251128 -1592.1169 0 181400 -1592.1169 -1592.1169 1.1956119 0.24504608 2.3279776 1.0138119 -1592.1169 0 181500 -1592.1169 -1592.1169 -0.4740394 -0.97621871 -0.42246926 -0.023430246 -1592.1169 0 Loop time of 1.53506 on 1 procs for 334 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 = -1592.11176843 -1592.11689548 -1592.11689548 Force two-norm initial, final = 5.99578 0.00131974 Force max component initial, final = 3.82287 0.00112125 Final line search alpha, max atom move = 1 0.00112125 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0397 | 1.0397 | 1.0397 | 0.0 | 67.73 Neigh | 0.3025 | 0.3025 | 0.3025 | 0.0 | 19.71 Comm | 0.067043 | 0.067043 | 0.067043 | 0.0 | 4.37 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.03 Other | | 0.1254 | | | 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: 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 = 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 : 181500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181500 -1591.4198 -1591.4198 3027.7715 3186.9033 -2378.4069 8274.8182 -1591.4198 0 181600 -1591.4606 -1591.4606 -714.13151 -938.57336 -718.34419 -485.47699 -1591.4606 0 181700 -1591.461 -1591.461 6.3020617 4.0577608 6.6946798 8.1537445 -1591.461 0 181800 -1591.461 -1591.461 2.7630052 2.7898877 3.6297492 1.8693787 -1591.461 0 181900 -1591.461 -1591.461 2.6031094 4.8609141 5.6019898 -2.6535758 -1591.461 0 182000 -1591.461 -1591.461 0.029345479 0.22915818 -0.27225068 0.13112894 -1591.461 0 182100 -1591.461 -1591.461 0.012293947 -0.059875986 0.051221146 0.045536681 -1591.461 0 182200 -1591.461 -1591.461 0.0020834965 0.0020397488 0.00057879942 0.0036319414 -1591.461 0 182300 -1591.461 -1591.461 3.1549374e-06 -0.0012885206 0.0014911019 -0.00019311649 -1591.461 0 182400 -1591.461 -1591.461 -4.4070943e-07 4.7737185e-06 -4.7470472e-06 -1.3487996e-06 -1591.461 0 182500 -1591.461 -1591.461 -4.8770525e-07 -4.7154676e-07 -5.5323154e-07 -4.3833745e-07 -1591.461 0 182511 -1591.461 -1591.461 -3.9742959e-08 3.140875e-08 -3.6189226e-07 2.1125463e-07 -1591.461 0 Loop time of 3.97239 on 1 procs for 1011 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.41975737 -1591.46101534 -1591.46101534 Force two-norm initial, final = 10.9224 5.17208e-10 Force max component initial, final = 9.506 4.15919e-10 Final line search alpha, max atom move = 1 4.15919e-10 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.894 | 2.894 | 2.894 | 0.0 | 72.85 Neigh | 0.50788 | 0.50788 | 0.50788 | 0.0 | 12.79 Comm | 0.15626 | 0.15626 | 0.15626 | 0.0 | 3.93 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.03 Other | | 0.4128 | | | 10.39 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: 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 = 201 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 : 182511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182511 -1590.3539 -1590.3539 4746.2025 2670.2159 -1698.0143 13266.406 -1590.3539 0 182600 -1590.4529 -1590.4529 -317.49357 -260.66141 -766.4117 74.592395 -1590.4529 0 182700 -1590.4545 -1590.4545 -13.49831 -24.06216 -45.281501 28.848732 -1590.4545 0 182800 -1590.4545 -1590.4545 -39.664623 -98.925415 29.988775 -50.057228 -1590.4545 0 182900 -1590.4545 -1590.4545 -0.17735018 -8.7123576 9.4459413 -1.2656343 -1590.4545 0 183000 -1590.4545 -1590.4545 -0.97295839 -0.60222439 -0.65047722 -1.6661736 -1590.4545 0 183057 -1590.4545 -1590.4545 0.20972461 -0.21617789 0.34985049 0.49550123 -1590.4545 0 Loop time of 2.45522 on 1 procs for 546 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 = -1590.35390566 -1590.45452181 -1590.45452181 Force two-norm initial, final = 16.3251 0.000772701 Force max component initial, final = 15.2444 0.000569321 Final line search alpha, max atom move = 1 0.000569321 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5805 | 1.5805 | 1.5805 | 0.0 | 64.38 Neigh | 0.56988 | 0.56988 | 0.56988 | 0.0 | 23.21 Comm | 0.13111 | 0.13111 | 0.13111 | 0.0 | 5.34 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.03 Other | | 0.1729 | | | 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 262 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183057 -1589.0904 -1589.0904 5944.9294 1939.8387 -1054.7677 16949.717 -1589.0904 0 183100 -1589.2352 -1589.2352 1266.2608 444.39429 1629.2804 1725.1078 -1589.2352 0 183200 -1589.2436 -1589.2436 -26.376436 -38.351164 -7.4918588 -33.286284 -1589.2436 0 183300 -1589.2437 -1589.2437 -7.0024784 6.6566757 -16.489484 -11.174626 -1589.2437 0 183400 -1589.2438 -1589.2438 -9.9833812 -11.717496 -7.8865047 -10.346143 -1589.2438 0 183500 -1589.2438 -1589.2438 -1.0076105 -1.351853 -0.69141109 -0.97956753 -1589.2438 0 183600 -1589.2438 -1589.2438 -0.19552546 0.18046027 -0.49889456 -0.26814209 -1589.2438 0 183700 -1589.2438 -1589.2438 -0.016061272 0.22169542 -0.14602113 -0.12385811 -1589.2438 0 183800 -1589.2438 -1589.2438 0.1383778 0.41154723 -0.056868673 0.060454832 -1589.2438 0 183900 -1589.2438 -1589.2438 0.0028367907 0.013707409 -0.018377799 0.013180762 -1589.2438 0 184000 -1589.2438 -1589.2438 8.5859633e-05 0.000406816 -0.00017728736 2.8050259e-05 -1589.2438 0 184100 -1589.2438 -1589.2438 9.6643733e-06 1.0549006e-05 -1.4969861e-05 3.3413975e-05 -1589.2438 0 184137 -1589.2438 -1589.2438 1.8575166e-06 1.9156212e-06 1.9164926e-06 1.740436e-06 -1589.2438 0 Loop time of 4.30946 on 1 procs for 1080 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.09036464 -1589.24377303 -1589.24377303 Force two-norm initial, final = 20.4642 4.91514e-09 Force max component initial, final = 19.4851 2.2044e-09 Final line search alpha, max atom move = 1 2.2044e-09 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.181 | 3.181 | 3.181 | 0.0 | 73.82 Neigh | 0.52436 | 0.52436 | 0.52436 | 0.0 | 12.17 Comm | 0.20307 | 0.20307 | 0.20307 | 0.0 | 4.71 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.01 Modify | 0.012178 | 0.012178 | 0.012178 | 0.0 | 0.28 Other | | 0.3885 | | | 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: 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 = 249 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184137 -1587.7948 -1587.7948 6290.0406 1064.5334 -587.0191 18392.608 -1587.7948 0 184200 -1587.9666 -1587.9666 227.65622 -390.8887 423.45194 650.40542 -1587.9666 0 184300 -1587.9709 -1587.9709 -1.1494012 1.3682059 3.4341605 -8.25057 -1587.9709 0 184400 -1587.9709 -1587.9709 0.68561233 -64.798274 60.151368 6.7037438 -1587.9709 0 184500 -1587.9709 -1587.9709 -1.3388166 3.2720612 6.0450615 -13.333572 -1587.9709 0 184600 -1587.9709 -1587.9709 -1.6959437 -3.3506501 -0.46970875 -1.2674724 -1587.9709 0 184700 -1587.9709 -1587.9709 0.46728712 2.0806336 0.067998824 -0.74677104 -1587.9709 0 184800 -1587.9709 -1587.9709 -0.91894977 -0.42450008 -0.80048828 -1.5318609 -1587.9709 0 184900 -1587.9709 -1587.9709 -0.044389348 -0.0037912324 -0.017873768 -0.11150304 -1587.9709 0 185000 -1587.9709 -1587.9709 -0.047187087 0.018391108 -0.11211099 -0.04784138 -1587.9709 0 185100 -1587.9709 -1587.9709 -0.0083349629 -0.00068212293 -0.020363969 -0.0039587963 -1587.9709 0 185200 -1587.9709 -1587.9709 -0.00097134251 0.0077260939 0.0053654964 -0.016005618 -1587.9709 0 185300 -1587.9709 -1587.9709 -0.00010249987 -0.00034399701 7.5646243e-05 -3.914884e-05 -1587.9709 0 185400 -1587.9709 -1587.9709 -3.6975879e-06 -5.4352634e-06 -1.3421411e-06 -4.3153593e-06 -1587.9709 0 185447 -1587.9709 -1587.9709 -6.4391714e-07 -1.9282311e-06 -1.7408196e-06 1.7372993e-06 -1587.9709 0 Loop time of 4.92461 on 1 procs for 1310 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 = -1587.79482495 -1587.97093482 -1587.97093482 Force two-norm initial, final = 22.0775 6.37741e-09 Force max component initial, final = 21.1553 2.21943e-09 Final line search alpha, max atom move = 1 2.21943e-09 Iterations, force evaluations = 1310 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.67 | 3.67 | 3.67 | 0.0 | 74.52 Neigh | 0.61236 | 0.61236 | 0.61236 | 0.0 | 12.43 Comm | 0.18873 | 0.18873 | 0.18873 | 0.0 | 3.83 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.01 Modify | 0.001508 | 0.001508 | 0.001508 | 0.0 | 0.03 Other | | 0.4517 | | | 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: 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 = 257 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 : 185447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185447 -1586.5672 -1586.5672 6112.022 261.81468 -265.03549 18339.287 -1586.5672 0 185500 -1586.7353 -1586.7353 282.13296 479.11994 -49.333844 416.6128 -1586.7353 0 185600 -1586.7389 -1586.7389 -88.646793 -184.5106 -92.653986 11.22421 -1586.7389 0 185700 -1586.7389 -1586.7389 -17.833406 -29.889416 -31.502126 7.8913234 -1586.7389 0 185800 -1586.7389 -1586.7389 -19.297288 14.281178 -36.868479 -35.304563 -1586.7389 0 185900 -1586.7389 -1586.7389 -8.8192464 -5.6573489 -5.6265966 -15.173794 -1586.7389 0 186000 -1586.7389 -1586.7389 -1.5408146 -0.98505593 -1.6328003 -2.0045876 -1586.7389 0 186100 -1586.7389 -1586.7389 -0.0020334513 -0.0055894385 0.014620338 -0.015131254 -1586.7389 0 186121 -1586.7389 -1586.7389 0.03852089 -0.022265845 0.078591247 0.059237267 -1586.7389 0 Loop time of 3.00057 on 1 procs for 674 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 = -1586.56716558 -1586.73894876 -1586.73894876 Force two-norm initial, final = 21.9624 0.000119439 Force max component initial, final = 21.1065 9.04995e-05 Final line search alpha, max atom move = 1 9.04995e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9799 | 1.9799 | 1.9799 | 0.0 | 65.98 Neigh | 0.69706 | 0.69706 | 0.69706 | 0.0 | 23.23 Comm | 0.1079 | 0.1079 | 0.1079 | 0.0 | 3.60 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.03 Other | | 0.2147 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 317 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186121 -1585.4568 -1585.4568 5709.4135 -144.39361 -72.385689 17345.02 -1585.4568 0 186200 -1585.6052 -1585.6052 -465.21642 -164.87744 -948.78747 -281.98435 -1585.6052 0 186300 -1585.6078 -1585.6078 0.99989164 -66.832723 90.447255 -20.614858 -1585.6078 0 186400 -1585.6078 -1585.6078 -0.98556202 -5.3584239 0.46179775 1.9399401 -1585.6078 0 186500 -1585.6078 -1585.6078 -0.49688674 -2.4233327 1.0464585 -0.11378596 -1585.6078 0 186600 -1585.6078 -1585.6078 0.33082203 0.14691301 -1.0099815 1.8555345 -1585.6078 0 186700 -1585.6078 -1585.6078 -0.28631181 -0.21320214 0.0082969647 -0.65403027 -1585.6078 0 186800 -1585.6078 -1585.6078 0.27658704 0.42837785 0.59436446 -0.19298118 -1585.6078 0 186900 -1585.6078 -1585.6078 0.0020136549 -0.0021398875 -0.00058146284 0.008762315 -1585.6078 0 186933 -1585.6078 -1585.6078 -0.0025464317 0.0016820916 -0.0047573508 -0.0045640358 -1585.6078 0 Loop time of 2.82282 on 1 procs for 812 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1585.45681866 -1585.60779273 -1585.60779273 Force two-norm initial, final = 20.7507 8.74025e-06 Force max component initial, final = 19.9743 5.48137e-06 Final line search alpha, max atom move = 1 5.48137e-06 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0176 | 2.0176 | 2.0176 | 0.0 | 71.47 Neigh | 0.39101 | 0.39101 | 0.39101 | 0.0 | 13.85 Comm | 0.12394 | 0.12394 | 0.12394 | 0.0 | 4.39 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.03 Other | | 0.2892 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 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 : 186933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186933 -1584.4813 -1584.4813 5094.3043 -470.93359 11.397917 15742.449 -1584.4813 0 187000 -1584.6031 -1584.6031 -164.66481 65.604165 -301.7848 -257.81379 -1584.6031 0 187100 -1584.6049 -1584.6049 32.24354 11.494619 57.006901 28.2291 -1584.6049 0 187200 -1584.6049 -1584.6049 1.9008483 3.0679353 3.8116108 -1.1770012 -1584.6049 0 187300 -1584.6049 -1584.6049 -3.8694205 -1.802475 -4.7076218 -5.0981646 -1584.6049 0 187400 -1584.6049 -1584.6049 -0.024943279 -0.10950491 -0.057750935 0.092426013 -1584.6049 0 187500 -1584.6049 -1584.6049 2.3592047e-06 -0.00028911278 0.0006357638 -0.0003395734 -1584.6049 0 187600 -1584.6049 -1584.6049 -3.3382408e-05 6.3234706e-05 -0.00014777722 -1.5604712e-05 -1584.6049 0 187700 -1584.6049 -1584.6049 1.0990364e-09 2.4942026e-07 -2.7068501e-07 2.4561864e-08 -1584.6049 0 Loop time of 3.19318 on 1 procs for 767 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 = -1584.48126082 -1584.60494264 -1584.60494264 Force two-norm initial, final = 18.8254 6.24248e-10 Force max component initial, final = 18.1394 3.12053e-10 Final line search alpha, max atom move = 1 3.12053e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.14 | 2.14 | 2.14 | 0.0 | 67.02 Neigh | 0.53166 | 0.53166 | 0.53166 | 0.0 | 16.65 Comm | 0.18618 | 0.18618 | 0.18618 | 0.0 | 5.83 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.03 Other | | 0.3343 | | | 10.47 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: 59527 ave 59527 max 59527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59527 Ave neighs/atom = 513.164 Neighbor list builds = 230 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187700 -1583.6466 -1583.6466 4418.9549 -595.91737 82.479891 13770.302 -1583.6466 0 187800 -1583.7407 -1583.7407 -172.27122 -317.03584 -151.25076 -48.527051 -1583.7407 0 187900 -1583.7414 -1583.7414 -13.758577 -10.493688 -18.519733 -12.262311 -1583.7414 0 188000 -1583.7414 -1583.7414 1.6492996 2.2859772 1.2921464 1.369775 -1583.7414 0 188100 -1583.7414 -1583.7414 1.9029011 8.7863409 -10.530432 7.4527941 -1583.7414 0 188200 -1583.7414 -1583.7414 -0.88088156 -2.150303 -2.6060549 2.1137132 -1583.7414 0 188300 -1583.7414 -1583.7414 0.74084835 0.42053459 1.0697231 0.73228734 -1583.7414 0 188400 -1583.7414 -1583.7414 0.099995428 0.61044396 -0.13825226 -0.17220542 -1583.7414 0 188500 -1583.7414 -1583.7414 0.063202896 -0.1068382 0.26737983 0.029067062 -1583.7414 0 188600 -1583.7414 -1583.7414 0.01532513 0.020337348 0.027725659 -0.0020876172 -1583.7414 0 188700 -1583.7414 -1583.7414 0.046290785 0.041311911 0.0016635146 0.095896929 -1583.7414 0 188800 -1583.7414 -1583.7414 -0.10609023 -0.13202496 -0.025759038 -0.16048668 -1583.7414 0 188900 -1583.7414 -1583.7414 -0.00017352671 0.00043437045 0.00033223412 -0.0012871847 -1583.7414 0 189000 -1583.7414 -1583.7414 -3.4633624e-08 9.290121e-08 2.2996339e-07 -4.2676547e-07 -1583.7414 0 189087 -1583.7414 -1583.7414 -1.5070848e-08 1.9735969e-08 -1.4398408e-08 -5.0550106e-08 -1583.7414 0 Loop time of 5.11682 on 1 procs for 1387 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1583.646587 -1583.74143992 -1583.74143992 Force two-norm initial, final = 16.4684 7.19931e-11 Force max component initial, final = 15.8757 5.82785e-11 Final line search alpha, max atom move = 1 5.82785e-11 Iterations, force evaluations = 1387 2774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8406 | 3.8406 | 3.8406 | 0.0 | 75.06 Neigh | 0.58933 | 0.58933 | 0.58933 | 0.0 | 11.52 Comm | 0.17363 | 0.17363 | 0.17363 | 0.0 | 3.39 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.01 Modify | 0.0015533 | 0.0015533 | 0.0015533 | 0.0 | 0.03 Other | | 0.5114 | | | 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: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 240 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189087 -1582.9462 -1582.9462 3639.6098 -762.35068 53.255743 11627.924 -1582.9462 0 189100 -1583.0016 -1583.0016 465.67981 330.67276 138.13412 928.23254 -1583.0016 0 189200 -1583.0148 -1583.0148 -38.296084 -3.3223391 -67.953074 -43.612839 -1583.0148 0 189300 -1583.0149 -1583.0149 -11.612786 -7.688499 -26.665363 -0.48449603 -1583.0149 0 189400 -1583.0149 -1583.0149 9.2204564 20.100667 13.18015 -5.6194477 -1583.0149 0 189500 -1583.0149 -1583.0149 -0.31555431 -0.14663526 -0.57611346 -0.2239142 -1583.0149 0 189600 -1583.0149 -1583.0149 -0.28178776 0.50341001 -0.78934449 -0.55942881 -1583.0149 0 189700 -1583.0149 -1583.0149 -0.22990263 0.32862457 -0.7350841 -0.28324836 -1583.0149 0 189800 -1583.0149 -1583.0149 -0.053480186 0.30099624 -0.5055904 0.0441536 -1583.0149 0 189900 -1583.0149 -1583.0149 0.00057093532 -0.001786899 0.001725445 0.00177426 -1583.0149 0 190000 -1583.0149 -1583.0149 1.2910512e-05 4.3741565e-06 1.9002276e-05 1.5355103e-05 -1583.0149 0 190100 -1583.0149 -1583.0149 2.8113212e-07 2.5116182e-06 8.0137336e-07 -2.4695952e-06 -1583.0149 0 190145 -1583.0149 -1583.0149 1.8220808e-08 -8.3686752e-08 -4.8305354e-08 1.8665453e-07 -1583.0149 0 Loop time of 3.59957 on 1 procs for 1058 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 = -1582.94623264 -1583.01494326 -1583.01494326 Force two-norm initial, final = 13.9218 2.70993e-10 Force max component initial, final = 13.4124 2.15299e-10 Final line search alpha, max atom move = 1 2.15299e-10 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7428 | 2.7428 | 2.7428 | 0.0 | 76.20 Neigh | 0.38571 | 0.38571 | 0.38571 | 0.0 | 10.72 Comm | 0.10388 | 0.10388 | 0.10388 | 0.0 | 2.89 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.03 Other | | 0.3658 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 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 : 190145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190145 -1582.3741 -1582.3741 2970.3415 -722.52824 67.824163 9565.7286 -1582.3741 0 190200 -1582.4191 -1582.4191 -247.66325 -32.988249 -816.1064 106.1049 -1582.4191 0 190300 -1582.421 -1582.421 -37.01089 -57.782284 3.6866133 -56.936998 -1582.421 0 190400 -1582.4211 -1582.4211 1.9537254 -1.6328125 2.934699 4.5592898 -1582.4211 0 190500 -1582.4211 -1582.4211 -4.4830892 -17.443196 1.5764762 2.4174522 -1582.4211 0 190600 -1582.4211 -1582.4211 -0.70592948 -1.5209664 -0.82847003 0.23164802 -1582.4211 0 190700 -1582.4211 -1582.4211 -0.93906149 -1.070996 -0.78017114 -0.96601734 -1582.4211 0 190800 -1582.4211 -1582.4211 -0.14072959 -0.037200919 -1.1332946 0.74830675 -1582.4211 0 190892 -1582.4211 -1582.4211 -6.4561532e-05 -0.00034667659 0.00026655283 -0.00011356084 -1582.4211 0 Loop time of 2.88 on 1 procs for 747 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1582.37406758 -1582.42105853 -1582.42105853 Force two-norm initial, final = 11.4575 2.79107e-06 Force max component initial, final = 11.0384 7.87329e-07 Final line search alpha, max atom move = 1 7.87329e-07 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1612 | 2.1612 | 2.1612 | 0.0 | 75.04 Neigh | 0.38058 | 0.38058 | 0.38058 | 0.0 | 13.21 Comm | 0.049316 | 0.049316 | 0.049316 | 0.0 | 1.71 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.03 Other | | 0.2879 | | | 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: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 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 : 190892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190892 -1581.9232 -1581.9232 2333.7605 -642.82985 80.023255 7564.0882 -1581.9232 0 190900 -1581.9428 -1581.9428 -1262.984 -1478.1372 -2914.1111 603.29633 -1581.9428 0 191000 -1581.9529 -1581.9529 42.547848 29.95632 115.23226 -17.545035 -1581.9529 0 191100 -1581.953 -1581.953 -5.0042299 -6.2412229 -26.732403 17.960936 -1581.953 0 191200 -1581.953 -1581.953 -0.69954275 -0.28900439 -1.5634469 -0.24617695 -1581.953 0 191300 -1581.953 -1581.953 1.0057035 0.83954754 1.752864 0.42469886 -1581.953 0 191400 -1581.953 -1581.953 0.078809332 -0.14441344 -0.071876393 0.45271783 -1581.953 0 191500 -1581.953 -1581.953 -0.10510746 -0.029906382 -0.1619051 -0.12351089 -1581.953 0 191600 -1581.953 -1581.953 -0.0008563765 7.3662361e-05 -0.0014306558 -0.0012121361 -1581.953 0 191700 -1581.953 -1581.953 1.4234893e-05 0.00018448109 2.1610368e-06 -0.00014393744 -1581.953 0 191800 -1581.953 -1581.953 -5.2834505e-08 -6.3243693e-08 -4.6555529e-08 -4.8704292e-08 -1581.953 0 191862 -1581.953 -1581.953 -1.312071e-08 -1.9826575e-08 6.2007117e-09 -2.5736268e-08 -1581.953 0 Loop time of 3.37582 on 1 procs for 970 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 = -1581.92323405 -1581.95296156 -1581.95296156 Force two-norm initial, final = 9.06409 4.60791e-11 Force max component initial, final = 8.73172 2.97092e-11 Final line search alpha, max atom move = 1 2.97092e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4959 | 2.4959 | 2.4959 | 0.0 | 73.93 Neigh | 0.3553 | 0.3553 | 0.3553 | 0.0 | 10.52 Comm | 0.2303 | 0.2303 | 0.2303 | 0.0 | 6.82 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.03 Other | | 0.293 | | | 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 191862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191862 -1581.5883 -1581.5883 1718.2896 -492.06268 65.313414 5581.6182 -1581.5883 0 191900 -1581.6038 -1581.6038 -224.07729 -123.86268 -85.259393 -463.10978 -1581.6038 0 192000 -1581.6049 -1581.6049 -164.90835 -232.02787 -281.28435 18.587162 -1581.6049 0 192100 -1581.6049 -1581.6049 -3.0092355 -11.319886 -6.438259 8.7304388 -1581.6049 0 192200 -1581.6049 -1581.6049 -1.0761699 -2.7799708 -0.77014253 0.32160376 -1581.6049 0 192300 -1581.6049 -1581.6049 -0.03718981 -0.49672208 0.19210853 0.19304412 -1581.6049 0 192400 -1581.6049 -1581.6049 -0.00023336332 0.00071321502 -0.00019632945 -0.0012169755 -1581.6049 0 192436 -1581.6049 -1581.6049 0.00010560726 0.00027215396 -0.00051717238 0.00056184022 -1581.6049 0 Loop time of 2.20792 on 1 procs for 574 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 = -1581.58831766 -1581.60494121 -1581.60494121 Force two-norm initial, final = 6.69198 1.01697e-06 Force max component initial, final = 6.44508 6.4876e-07 Final line search alpha, max atom move = 1 6.4876e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6237 | 1.6237 | 1.6237 | 0.0 | 73.54 Neigh | 0.33946 | 0.33946 | 0.33946 | 0.0 | 15.37 Comm | 0.061499 | 0.061499 | 0.061499 | 0.0 | 2.79 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.03 Other | | 0.1825 | | | 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: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 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 : 192436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192436 -1581.3646 -1581.3646 1121.9871 -385.77344 18.758267 3732.9765 -1581.3646 0 192500 -1581.3718 -1581.3718 34.292224 -27.172221 20.529648 109.51925 -1581.3718 0 192600 -1581.372 -1581.372 3.2498681 9.2618182 -13.529475 14.017261 -1581.372 0 192700 -1581.3721 -1581.3721 -2.4611868 -3.0091221 -3.095361 -1.2790774 -1581.3721 0 192800 -1581.3721 -1581.3721 0.023981037 -0.20814471 0.30062835 -0.020540526 -1581.3721 0 192900 -1581.3721 -1581.3721 -0.058181946 0.19593388 0.18014319 -0.55062291 -1581.3721 0 193000 -1581.3721 -1581.3721 0.0046095599 -0.18157417 0.085665716 0.10973713 -1581.3721 0 193100 -1581.3721 -1581.3721 0.080389831 0.65015652 -0.35004505 -0.058941978 -1581.3721 0 193200 -1581.3721 -1581.3721 0.011296105 0.0068007644 0.011511345 0.015576206 -1581.3721 0 193300 -1581.3721 -1581.3721 0.00082407273 0.00074035217 0.00058397526 0.0011478908 -1581.3721 0 193368 -1581.3721 -1581.3721 -9.4421763e-06 -1.0352483e-05 -1.4121368e-05 -3.8526773e-06 -1581.3721 0 Loop time of 3.74993 on 1 procs for 932 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.36459465 -1581.37207412 -1581.37207412 Force two-norm initial, final = 4.47951 2.53263e-08 Force max component initial, final = 4.31141 1.63117e-08 Final line search alpha, max atom move = 1 1.63117e-08 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9027 | 2.9027 | 2.9027 | 0.0 | 77.41 Neigh | 0.26474 | 0.26474 | 0.26474 | 0.0 | 7.06 Comm | 0.14287 | 0.14287 | 0.14287 | 0.0 | 3.81 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0011055 | 0.0011055 | 0.0011055 | 0.0 | 0.03 Other | | 0.4382 | | | 11.69 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: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 134 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193368 -1581.2485 -1581.2485 585.67082 -141.7606 -7.5720643 1906.3451 -1581.2485 0 193400 -1581.2504 -1581.2504 46.497419 12.229956 120.2452 7.0171006 -1581.2504 0 193500 -1581.2505 -1581.2505 19.612572 5.1080028 29.901691 23.828022 -1581.2505 0 193600 -1581.2505 -1581.2505 0.69370137 3.6139976 -3.0804119 1.5475185 -1581.2505 0 193700 -1581.2505 -1581.2505 -0.29724938 -1.022108 0.5093364 -0.37897657 -1581.2505 0 193800 -1581.2505 -1581.2505 0.060817071 0.047813609 0.083204837 0.051432765 -1581.2505 0 193900 -1581.2505 -1581.2505 0.09377519 0.16058558 -0.06695093 0.18769092 -1581.2505 0 194000 -1581.2505 -1581.2505 0.031312884 0.089234561 -0.040380964 0.045085054 -1581.2505 0 194056 -1581.2505 -1581.2505 0.0071252672 0.0067841273 0.0039114736 0.010680201 -1581.2505 0 Loop time of 2.70967 on 1 procs for 688 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.24850342 -1581.25052939 -1581.25052939 Force two-norm initial, final = 2.28398 2.94662e-05 Force max component initial, final = 2.20206 1.2337e-05 Final line search alpha, max atom move = 1 1.2337e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9847 | 1.9847 | 1.9847 | 0.0 | 73.24 Neigh | 0.30965 | 0.30965 | 0.30965 | 0.0 | 11.43 Comm | 0.096525 | 0.096525 | 0.096525 | 0.0 | 3.56 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.03 Other | | 0.3179 | | | 11.73 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: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 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 : 194056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194056 -1581.239 -1581.239 90.733941 46.874329 19.297873 206.02962 -1581.239 0 194100 -1581.239 -1581.239 2.1368116 2.8310962 0.66402476 2.9153139 -1581.239 0 194200 -1581.2391 -1581.2391 0.14602302 -0.064641388 0.60647773 -0.1037673 -1581.2391 0 194216 -1581.2391 -1581.2391 0.06156798 -0.12749764 -0.0031190636 0.31532064 -1581.2391 0 Loop time of 0.677635 on 1 procs for 160 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 = -1581.23902877 -1581.23905089 -1581.23905089 Force two-norm initial, final = 0.252045 0.000662617 Force max component initial, final = 0.238008 0.000364263 Final line search alpha, max atom move = 1 0.000364263 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38478 | 0.38478 | 0.38478 | 0.0 | 56.78 Neigh | 0.14932 | 0.14932 | 0.14932 | 0.0 | 22.03 Comm | 0.084847 | 0.084847 | 0.084847 | 0.0 | 12.52 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.03 Other | | 0.05844 | | | 8.62 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: 59390 ave 59390 max 59390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59390 Ave neighs/atom = 511.983 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194216 -1581.3358 -1581.3358 -444.73021 121.85609 12.054204 -1468.1009 -1581.3358 0 194300 -1581.337 -1581.337 -42.553899 -67.753568 -66.744773 6.8366436 -1581.337 0 194400 -1581.337 -1581.337 -2.232245 1.0753774 1.9071377 -9.6792502 -1581.337 0 194500 -1581.337 -1581.337 0.21715537 0.3516255 0.17662543 0.12321517 -1581.337 0 194600 -1581.337 -1581.337 0.025007953 -0.028070599 0.028204905 0.074889554 -1581.337 0 194700 -1581.337 -1581.337 0.00030011866 0.00017558233 0.00022051572 0.00050425793 -1581.337 0 194800 -1581.337 -1581.337 1.4041499e-05 7.0810374e-06 1.1779287e-05 2.3264174e-05 -1581.337 0 194893 -1581.337 -1581.337 1.64834e-07 -1.2826055e-07 1.6643658e-07 4.5632596e-07 -1581.337 0 Loop time of 2.49658 on 1 procs for 677 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 = -1581.33575037 -1581.33701513 -1581.33701513 Force two-norm initial, final = 1.76135 5.98925e-10 Force max component initial, final = 1.69598 5.27158e-10 Final line search alpha, max atom move = 1 5.27158e-10 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.718 | 1.718 | 1.718 | 0.0 | 68.81 Neigh | 0.41195 | 0.41195 | 0.41195 | 0.0 | 16.50 Comm | 0.13468 | 0.13468 | 0.13468 | 0.0 | 5.39 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.03 Other | | 0.2309 | | | 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: 59383 ave 59383 max 59383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59383 Ave neighs/atom = 511.922 Neighbor list builds = 112 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194893 -1581.5395 -1581.5395 -969.86227 307.66942 -39.245607 -3178.0106 -1581.5395 0 194900 -1581.5434 -1581.5434 65.141308 142.36277 -136.49525 189.5564 -1581.5434 0 195000 -1581.5453 -1581.5453 -33.341673 -87.659158 -16.862713 4.4968534 -1581.5453 0 195100 -1581.5453 -1581.5453 2.8562388 1.9470603 -0.16078488 6.782441 -1581.5453 0 195200 -1581.5453 -1581.5453 -0.017329706 -0.31265332 -0.46188011 0.72254431 -1581.5453 0 195300 -1581.5453 -1581.5453 1.3893989 2.3398512 2.0366831 -0.20833754 -1581.5453 0 195400 -1581.5453 -1581.5453 0.076121713 0.08900975 0.049259905 0.090095485 -1581.5453 0 195500 -1581.5453 -1581.5453 0.018177609 0.0023092677 0.015536547 0.036687013 -1581.5453 0 195513 -1581.5453 -1581.5453 0.0039966437 -0.0049209113 -0.029828277 0.04673912 -1581.5453 0 Loop time of 2.22077 on 1 procs for 620 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 = -1581.53948181 -1581.54528404 -1581.54528404 Force two-norm initial, final = 3.81037 9.14399e-05 Force max component initial, final = 3.67109 5.39907e-05 Final line search alpha, max atom move = 1 5.39907e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6188 | 1.6188 | 1.6188 | 0.0 | 72.89 Neigh | 0.34675 | 0.34675 | 0.34675 | 0.0 | 15.61 Comm | 0.065423 | 0.065423 | 0.065423 | 0.0 | 2.95 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.04 Other | | 0.1888 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59384 ave 59384 max 59384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59384 Ave neighs/atom = 511.931 Neighbor list builds = 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 : 195513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195513 -1581.8534 -1581.8534 -1501.9007 371.44177 -60.289092 -4816.8546 -1581.8534 0 195600 -1581.8669 -1581.8669 -54.114576 -55.335765 -22.906416 -84.101548 -1581.8669 0 195700 -1581.867 -1581.867 -4.7400227 -1.1229907 -9.2031207 -3.8939568 -1581.867 0 195800 -1581.867 -1581.867 -0.065774872 -0.35042712 2.1036771 -1.9505746 -1581.867 0 195900 -1581.867 -1581.867 0.57618878 -0.66227813 1.330645 1.0601995 -1581.867 0 196000 -1581.867 -1581.867 0.24718168 0.012101234 0.70834648 0.021097336 -1581.867 0 196100 -1581.867 -1581.867 -0.40625481 0.18503937 -0.081301411 -1.3225024 -1581.867 0 196200 -1581.867 -1581.867 -0.027565774 -0.040509776 -0.04895371 0.0067661622 -1581.867 0 196300 -1581.867 -1581.867 -0.00038968794 -0.00045749963 -0.00060643572 -0.00010512847 -1581.867 0 196400 -1581.867 -1581.867 -5.3656547e-07 -4.347796e-07 -2.8002222e-07 -8.9489459e-07 -1581.867 0 196500 -1581.867 -1581.867 -1.2128403e-07 -8.8994543e-08 -1.13067e-07 -1.6179054e-07 -1581.867 0 196541 -1581.867 -1581.867 -1.205949e-08 2.8859005e-08 -2.9850867e-08 -3.5186607e-08 -1581.867 0 Loop time of 3.98069 on 1 procs for 1028 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.85339092 -1581.86701504 -1581.86701504 Force two-norm initial, final = 5.76666 6.73933e-11 Force max component initial, final = 5.56347 4.06402e-11 Final line search alpha, max atom move = 1 4.06402e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.856 | 2.856 | 2.856 | 0.0 | 71.75 Neigh | 0.58205 | 0.58205 | 0.58205 | 0.0 | 14.62 Comm | 0.13182 | 0.13182 | 0.13182 | 0.0 | 3.31 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.0012424 | 0.0012424 | 0.0012424 | 0.0 | 0.03 Other | | 0.4093 | | | 10.28 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: 59360 ave 59360 max 59360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59360 Ave neighs/atom = 511.724 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 : 196541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196541 -1582.2829 -1582.2829 -1946.0917 561.95427 -38.415288 -6361.814 -1582.2829 0 196600 -1582.3067 -1582.3067 187.94155 119.96706 40.247454 403.61014 -1582.3067 0 196700 -1582.3074 -1582.3074 10.866329 -16.481128 16.784341 32.295775 -1582.3074 0 196800 -1582.3075 -1582.3075 1.7988473 5.8896975 -2.3613145 1.868159 -1582.3075 0 196900 -1582.3075 -1582.3075 0.16802592 0.19744546 0.033737644 0.27289465 -1582.3075 0 197000 -1582.3075 -1582.3075 -2.3728276 -0.43797195 -2.8974631 -3.7830478 -1582.3075 0 197076 -1582.3075 -1582.3075 -0.043667725 -0.54921496 0.28484996 0.13336182 -1582.3075 0 Loop time of 2.38417 on 1 procs for 535 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 = -1582.28293566 -1582.30745753 -1582.30745753 Force two-norm initial, final = 7.62745 0.000803083 Force max component initial, final = 7.34637 0.000634024 Final line search alpha, max atom move = 1 0.000634024 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6951 | 1.6951 | 1.6951 | 0.0 | 71.10 Neigh | 0.4619 | 0.4619 | 0.4619 | 0.0 | 19.37 Comm | 0.053782 | 0.053782 | 0.053782 | 0.0 | 2.26 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.00 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.03 Other | | 0.1727 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59376 ave 59376 max 59376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59376 Ave neighs/atom = 511.862 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 : 197076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197076 -1582.8334 -1582.8334 -2503.0404 567.2151 -93.32915 -7983.0072 -1582.8334 0 197100 -1582.8677 -1582.8677 -203.75903 1.845419 -1120.8656 507.74308 -1582.8677 0 197200 -1582.8723 -1582.8723 15.349006 185.50041 -163.87891 24.425523 -1582.8723 0 197300 -1582.8726 -1582.8726 2.6051873 0.036673807 4.8613012 2.9175868 -1582.8726 0 197400 -1582.8726 -1582.8726 0.98334642 0.96553815 0.89143871 1.0930624 -1582.8726 0 197500 -1582.8726 -1582.8726 -0.3617646 -0.21830467 -0.60369653 -0.2632926 -1582.8726 0 197600 -1582.8726 -1582.8726 0.069240032 -0.028057252 -0.083951914 0.31972926 -1582.8726 0 197700 -1582.8726 -1582.8726 0.1935623 -0.10144432 0.23854748 0.44358375 -1582.8726 0 197800 -1582.8726 -1582.8726 -0.15622732 -0.084470552 -0.30773852 -0.076472882 -1582.8726 0 197900 -1582.8726 -1582.8726 -0.023443245 -0.024289964 -0.037175162 -0.0088646072 -1582.8726 0 198000 -1582.8726 -1582.8726 1.3849475e-07 -1.208983e-07 -7.3740509e-08 6.1012305e-07 -1582.8726 0 198100 -1582.8726 -1582.8726 -8.1268891e-09 -2.5011462e-08 -1.3674589e-08 1.4305384e-08 -1582.8726 0 198141 -1582.8726 -1582.8726 3.0279114e-08 1.5657135e-08 -3.6098135e-09 7.879002e-08 -1582.8726 0 Loop time of 3.77719 on 1 procs for 1065 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 = -1582.83342794 -1582.87259186 -1582.87259186 Force two-norm initial, final = 9.55753 9.52549e-11 Force max component initial, final = 9.21596 9.09586e-11 Final line search alpha, max atom move = 1 9.09586e-11 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7699 | 2.7699 | 2.7699 | 0.0 | 73.33 Neigh | 0.62418 | 0.62418 | 0.62418 | 0.0 | 16.52 Comm | 0.12692 | 0.12692 | 0.12692 | 0.0 | 3.36 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.03 Other | | 0.2547 | | | 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: 59376 ave 59376 max 59376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59376 Ave neighs/atom = 511.862 Neighbor list builds = 194 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198141 -1583.5111 -1583.5111 -3027.0275 573.60929 -90.383197 -9564.3086 -1583.5111 0 198200 -1583.5664 -1583.5664 548.8207 355.15358 55.405915 1235.9026 -1583.5664 0 198300 -1583.5683 -1583.5683 -1.7409839 -71.481887 -15.356092 81.615027 -1583.5683 0 198400 -1583.5683 -1583.5683 -2.2828281 14.151048 -16.67601 -4.3235225 -1583.5683 0 198500 -1583.5683 -1583.5683 -1.4693226 -0.28505503 -3.0630188 -1.0598941 -1583.5683 0 198600 -1583.5683 -1583.5683 0.095420171 -0.233985 0.44723641 0.07300911 -1583.5683 0 198700 -1583.5683 -1583.5683 -0.11915377 -0.25817675 0.28559399 -0.38487856 -1583.5683 0 198800 -1583.5683 -1583.5683 -0.00020204913 0.00036168069 -0.0024114375 0.0014436094 -1583.5683 0 198900 -1583.5683 -1583.5683 6.920906e-07 -1.7565339e-05 2.7949319e-05 -8.307708e-06 -1583.5683 0 198982 -1583.5683 -1583.5683 -3.3640387e-06 -2.9148347e-06 -4.3914489e-06 -2.7858324e-06 -1583.5683 0 Loop time of 3.13924 on 1 procs for 841 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 = -1583.51109965 -1583.56833948 -1583.56833948 Force two-norm initial, final = 11.4426 6.88385e-09 Force max component initial, final = 11.0377 5.0661e-09 Final line search alpha, max atom move = 1 5.0661e-09 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2217 | 2.2217 | 2.2217 | 0.0 | 70.77 Neigh | 0.59025 | 0.59025 | 0.59025 | 0.0 | 18.80 Comm | 0.10038 | 0.10038 | 0.10038 | 0.0 | 3.20 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.03 Other | | 0.2257 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59424 ave 59424 max 59424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59424 Ave neighs/atom = 512.276 Neighbor list builds = 248 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 : 198982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198982 -1584.322 -1584.322 -3536.6782 527.3628 -80.586723 -11056.811 -1584.322 0 199000 -1584.3878 -1584.3878 297.05686 -176.85389 967.57726 100.44722 -1584.3878 0 199100 -1584.4001 -1584.4001 42.033671 209.50597 67.730091 -151.13505 -1584.4001 0 199200 -1584.4002 -1584.4002 -2.530637 -5.8015182 -1.2413839 -0.54900887 -1584.4002 0 199300 -1584.4002 -1584.4002 -9.8241101 -14.535464 -8.6030088 -6.333857 -1584.4002 0 199400 -1584.4002 -1584.4002 -0.64372116 -0.86332817 -0.53819713 -0.52963817 -1584.4002 0 199500 -1584.4002 -1584.4002 -0.074331938 -0.129886 -0.069031091 -0.024078722 -1584.4002 0 199600 -1584.4002 -1584.4002 -0.0005451737 0.021388326 -0.06671888 0.043695032 -1584.4002 0 199632 -1584.4002 -1584.4002 0.0045711112 0.010605587 0.0071407554 -0.0040330087 -1584.4002 0 Loop time of 2.37063 on 1 procs for 650 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 = -1584.32200894 -1584.40024239 -1584.40024239 Force two-norm initial, final = 13.2235 1.67327e-05 Force max component initial, final = 12.7548 1.22278e-05 Final line search alpha, max atom move = 1 1.22278e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5603 | 1.5603 | 1.5603 | 0.0 | 65.82 Neigh | 0.4635 | 0.4635 | 0.4635 | 0.0 | 19.55 Comm | 0.098825 | 0.098825 | 0.098825 | 0.0 | 4.17 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.03 Other | | 0.2472 | | | 10.43 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: 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 = 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 : 199632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199632 -1585.2687 -1585.2687 -4016.2253 410.7643 -26.379489 -12433.061 -1585.2687 0 199700 -1585.3672 -1585.3672 -435.90093 -322.35654 -999.94278 14.59654 -1585.3672 0 199800 -1585.3701 -1585.3701 -18.217336 50.112283 -36.585249 -68.179042 -1585.3701 0 199900 -1585.3703 -1585.3703 -41.28937 -107.6113 -7.6288689 -8.6279409 -1585.3703 0 200000 -1585.3704 -1585.3704 -4.6302575 -6.8680751 -3.4002767 -3.6224207 -1585.3704 0 200100 -1585.3704 -1585.3704 7.3411028 0.55953809 12.015248 9.4485222 -1585.3704 0 200200 -1585.3704 -1585.3704 1.1373308 -0.37793296 2.7865221 1.0034031 -1585.3704 0 200300 -1585.3704 -1585.3704 -0.12486541 -0.32078056 -0.14077179 0.086956105 -1585.3704 0 200400 -1585.3704 -1585.3704 -0.0049259237 -0.020179904 0.0039490829 0.0014530502 -1585.3704 0 200500 -1585.3704 -1585.3704 -1.5826332e-06 -2.0016098e-06 -1.8574701e-06 -8.8881981e-07 -1585.3704 0 200590 -1585.3704 -1585.3704 4.0103755e-08 4.013506e-08 6.9664513e-08 1.0511692e-08 -1585.3704 0 Loop time of 3.58359 on 1 procs for 958 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 = -1585.26866438 -1585.3703617 -1585.3703617 Force two-norm initial, final = 14.866 2.40165e-10 Force max component initial, final = 14.3356 8.02865e-11 Final line search alpha, max atom move = 1 8.02865e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3908 | 2.3908 | 2.3908 | 0.0 | 66.72 Neigh | 0.68021 | 0.68021 | 0.68021 | 0.0 | 18.98 Comm | 0.16693 | 0.16693 | 0.16693 | 0.0 | 4.66 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.03 Other | | 0.3443 | | | 9.61 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: 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 = 340 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200590 -1586.3485 -1586.3485 -4474.2125 172.03791 21.850968 -13616.526 -1586.3485 0 200600 -1586.4441 -1586.4441 -5174.5895 -9264.4341 -2876.0994 -3383.2348 -1586.4441 0 200700 -1586.4717 -1586.4717 170.41174 -489.54144 1341.5741 -340.7975 -1586.4717 0 200800 -1586.4728 -1586.4728 8.6509007 10.242295 14.224818 1.4855891 -1586.4728 0 200900 -1586.4729 -1586.4729 -53.392666 -87.331916 14.458232 -87.304315 -1586.4729 0 201000 -1586.4729 -1586.4729 -0.9488825 -0.1810617 -0.68501701 -1.9805688 -1586.4729 0 201100 -1586.4729 -1586.4729 2.1390903 1.4538142 0.98549511 3.9779615 -1586.4729 0 201200 -1586.4729 -1586.4729 -0.28764345 0.4250052 -0.6544036 -0.63353194 -1586.4729 0 201300 -1586.4729 -1586.4729 0.2152055 0.80129764 -0.19828071 0.042599554 -1586.4729 0 201400 -1586.4729 -1586.4729 -0.00060342344 -0.010072041 0.011700815 -0.0034390451 -1586.4729 0 201500 -1586.4729 -1586.4729 -0.0011167985 -0.00091863986 -0.0011295133 -0.0013022423 -1586.4729 0 201600 -1586.4729 -1586.4729 -7.7104163e-07 -2.7058701e-06 5.7610079e-06 -5.3682626e-06 -1586.4729 0 201621 -1586.4729 -1586.4729 2.4965394e-07 1.3673838e-07 1.561445e-07 4.5607893e-07 -1586.4729 0 Loop time of 3.63561 on 1 procs for 1031 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 = -1586.34845099 -1586.47287649 -1586.47287649 Force two-norm initial, final = 16.2807 1.07015e-09 Force max component initial, final = 15.6918 5.25607e-10 Final line search alpha, max atom move = 1 5.25607e-10 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6421 | 2.6421 | 2.6421 | 0.0 | 72.67 Neigh | 0.54192 | 0.54192 | 0.54192 | 0.0 | 14.91 Comm | 0.12074 | 0.12074 | 0.12074 | 0.0 | 3.32 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.01 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.03 Other | | 0.3295 | | | 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: 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 = 238 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201621 -1587.5397 -1587.5397 -4849.3613 -188.16739 110.52747 -14470.444 -1587.5397 0 201700 -1587.6805 -1587.6805 158.68372 452.15981 -361.11295 385.00429 -1587.6805 0 201800 -1587.6834 -1587.6834 -2.2673701 48.086781 -43.653007 -11.235883 -1587.6834 0 201900 -1587.6835 -1587.6835 -9.8030304 -15.404275 -5.8552648 -8.1495515 -1587.6835 0 202000 -1587.6835 -1587.6835 -0.90813605 -0.15049603 -1.2491843 -1.3247278 -1587.6835 0 202100 -1587.6835 -1587.6835 2.3645642 2.531431 -0.27300977 4.8352713 -1587.6835 0 202200 -1587.6835 -1587.6835 0.17237615 0.026000793 -0.33204281 0.82317045 -1587.6835 0 202300 -1587.6835 -1587.6835 0.88123872 1.8652504 -0.11408348 0.89254929 -1587.6835 0 202400 -1587.6835 -1587.6835 0.91946176 1.7731698 -0.70225021 1.6874657 -1587.6835 0 202500 -1587.6835 -1587.6835 0.015160886 -0.0060487587 0.034221013 0.017310405 -1587.6835 0 202600 -1587.6835 -1587.6835 0.015227265 0.028967385 0.010210326 0.0065040829 -1587.6835 0 202700 -1587.6835 -1587.6835 1.2055946e-05 1.4453768e-05 3.5782483e-05 -1.4068413e-05 -1587.6835 0 202800 -1587.6835 -1587.6835 -1.0765647e-06 -2.2740684e-06 -1.4525515e-06 4.9692589e-07 -1587.6835 0 202900 -1587.6835 -1587.6835 8.5736752e-08 2.0570214e-07 -5.2592843e-08 1.0410096e-07 -1587.6835 0 202925 -1587.6835 -1587.6835 2.8044972e-08 2.7079108e-08 1.1087446e-08 4.5968361e-08 -1587.6835 0 Loop time of 4.48429 on 1 procs for 1304 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 = -1587.5396891 -1587.68347445 -1587.68347445 Force two-norm initial, final = 17.3077 6.48532e-11 Force max component initial, final = 16.6662 5.29465e-11 Final line search alpha, max atom move = 1 5.29465e-11 Iterations, force evaluations = 1304 2608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3304 | 3.3304 | 3.3304 | 0.0 | 74.27 Neigh | 0.55941 | 0.55941 | 0.55941 | 0.0 | 12.47 Comm | 0.21476 | 0.21476 | 0.21476 | 0.0 | 4.79 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.01 Modify | 0.0014386 | 0.0014386 | 0.0014386 | 0.0 | 0.03 Other | | 0.3779 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 276 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202925 -1588.8002 -1588.8002 -4962.5793 -698.94762 409.56587 -14598.356 -1588.8002 0 203000 -1588.945 -1588.945 44.446752 130.52729 206.55791 -203.74495 -1588.945 0 203100 -1588.9503 -1588.9503 -10.812968 -1.3138034 -4.131207 -26.993893 -1588.9503 0 203200 -1588.9503 -1588.9503 4.669408 5.0001275 4.8536998 4.1543967 -1588.9503 0 203300 -1588.9503 -1588.9503 -10.599606 -9.0827036 -19.389828 -3.326288 -1588.9503 0 203400 -1588.9503 -1588.9503 -0.95595183 -0.6696931 0.67750339 -2.8756658 -1588.9503 0 203500 -1588.9503 -1588.9503 -1.1481828 0.25107954 -1.2947794 -2.4008485 -1588.9503 0 203600 -1588.9503 -1588.9503 0.090028248 0.085864147 0.6008293 -0.4166087 -1588.9503 0 203700 -1588.9503 -1588.9503 0.22544198 0.76654278 -0.47401526 0.38379841 -1588.9503 0 203725 -1588.9503 -1588.9503 -0.017890919 -0.08324043 -0.022102772 0.051670445 -1588.9503 0 Loop time of 2.97361 on 1 procs for 800 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 = -1588.80016867 -1588.95032502 -1588.95032502 Force two-norm initial, final = 17.5012 0.000174938 Force max component initial, final = 16.8032 9.5744e-05 Final line search alpha, max atom move = 1 9.5744e-05 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.048 | 2.048 | 2.048 | 0.0 | 68.87 Neigh | 0.58863 | 0.58863 | 0.58863 | 0.0 | 19.80 Comm | 0.09665 | 0.09665 | 0.09665 | 0.0 | 3.25 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.03 Other | | 0.2392 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 290 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203725 -1590.0433 -1590.0433 -4831.8577 -1323.114 733.20654 -13905.666 -1590.0433 0 203800 -1590.1778 -1590.1778 -998.85926 -2493.8943 -323.09994 -179.58351 -1590.1778 0 203900 -1590.1807 -1590.1807 -2.6393572 2.5878024 -6.0786548 -4.4272192 -1590.1807 0 204000 -1590.1808 -1590.1808 -1.8455351 -2.042699 -2.0067232 -1.4871831 -1590.1808 0 204100 -1590.1808 -1590.1808 1.6642137 1.2672923 2.7012805 1.0240683 -1590.1808 0 204200 -1590.1808 -1590.1808 -0.052388323 0.10709386 -0.40908215 0.14482332 -1590.1808 0 204300 -1590.1808 -1590.1808 0.016562412 0.018834039 0.0018159415 0.029037254 -1590.1808 0 204400 -1590.1808 -1590.1808 0.00072695246 0.0011458065 0.00056496619 0.00047008468 -1590.1808 0 204500 -1590.1808 -1590.1808 -3.1114874e-06 -3.5016052e-06 -2.4164667e-06 -3.4163903e-06 -1590.1808 0 204576 -1590.1808 -1590.1808 1.2961584e-07 3.7885287e-08 9.5133937e-08 2.558283e-07 -1590.1808 0 Loop time of 2.86727 on 1 procs for 851 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 = -1590.04332798 -1590.18075323 -1590.18075323 Force two-norm initial, final = 16.7449 5.25137e-10 Force max component initial, final = 15.9963 2.94321e-10 Final line search alpha, max atom move = 1 2.94321e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0994 | 2.0994 | 2.0994 | 0.0 | 73.22 Neigh | 0.38782 | 0.38782 | 0.38782 | 0.0 | 13.53 Comm | 0.10812 | 0.10812 | 0.10812 | 0.0 | 3.77 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.03 Other | | 0.2708 | | | 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: 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 = 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 : 204576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204576 -1591.1407 -1591.1407 -4191.8439 -2027.7665 1265.8964 -11813.661 -1591.1407 0 204600 -1591.2316 -1591.2316 213.93501 461.2863 -286.38029 466.89901 -1591.2316 0 204700 -1591.24 -1591.24 -216.20821 -181.05109 95.525455 -563.09901 -1591.24 0 204800 -1591.2403 -1591.2403 8.1554938 -8.7971836 1.8189367 31.444728 -1591.2403 0 204900 -1591.2403 -1591.2403 -0.13921083 5.6853421 -7.804161 1.7011864 -1591.2403 0 205000 -1591.2403 -1591.2403 -0.51981913 -0.22684593 -0.76778993 -0.56482152 -1591.2403 0 205100 -1591.2403 -1591.2403 -0.2079532 -0.24991735 -0.11885384 -0.2550884 -1591.2403 0 205200 -1591.2403 -1591.2403 0.080434032 0.08734538 0.026828204 0.12712851 -1591.2403 0 205300 -1591.2403 -1591.2403 0.04191901 0.0017959585 0.038964755 0.084996315 -1591.2403 0 205400 -1591.2403 -1591.2403 0.00040844386 0.00047684405 0.000405258 0.00034322953 -1591.2403 0 205500 -1591.2403 -1591.2403 3.4614933e-06 -3.6006437e-07 8.3685168e-06 2.3760274e-06 -1591.2403 0 205600 -1591.2403 -1591.2403 5.554608e-07 8.9751722e-07 5.2900961e-07 2.3985558e-07 -1591.2403 0 205672 -1591.2403 -1591.2403 3.1906623e-08 6.6227953e-08 1.9413519e-08 1.0078396e-08 -1591.2403 0 Loop time of 4.19313 on 1 procs for 1096 steps with 116 atoms 46.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.1406555 -1591.24027267 -1591.24027267 Force two-norm initial, final = 14.4257 1.01685e-10 Force max component initial, final = 13.5822 7.61058e-11 Final line search alpha, max atom move = 1 7.61058e-11 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1223 | 3.1223 | 3.1223 | 0.0 | 74.46 Neigh | 0.53397 | 0.53397 | 0.53397 | 0.0 | 12.73 Comm | 0.15786 | 0.15786 | 0.15786 | 0.0 | 3.76 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.03 Other | | 0.3775 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 277 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 : 205672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205672 -1591.9294 -1591.9294 -3020.8479 -2723.3417 1957.451 -8296.6529 -1591.9294 0 205700 -1591.9733 -1591.9733 -914.6218 -1337.2424 -43.704755 -1362.9183 -1591.9733 0 205800 -1591.978 -1591.978 29.327723 178.25643 -23.854501 -66.418759 -1591.978 0 205900 -1591.9781 -1591.9781 4.8790371 6.7520446 23.491695 -15.606628 -1591.9781 0 206000 -1591.9781 -1591.9781 0.83911127 1.1097994 0.82245646 0.585078 -1591.9781 0 206100 -1591.9781 -1591.9781 -0.29137707 1.7066566 -1.4894769 -1.0913109 -1591.9781 0 206200 -1591.9781 -1591.9781 0.11892426 0.00054392645 -0.015533491 0.37176236 -1591.9781 0 206300 -1591.9781 -1591.9781 0.056218154 -0.084041073 0.16741455 0.085280986 -1591.9781 0 206356 -1591.9781 -1591.9781 -0.0063682162 0.024803923 -0.024785339 -0.019123233 -1591.9781 0 Loop time of 2.90569 on 1 procs for 684 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 = -1591.92941408 -1591.97808847 -1591.97808847 Force two-norm initial, final = 10.6694 5.09158e-05 Force max component initial, final = 9.53442 2.84974e-05 Final line search alpha, max atom move = 1 2.84974e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9727 | 1.9727 | 1.9727 | 0.0 | 67.89 Neigh | 0.58069 | 0.58069 | 0.58069 | 0.0 | 19.98 Comm | 0.068295 | 0.068295 | 0.068295 | 0.0 | 2.35 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.03 Other | | 0.283 | | | 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: 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 = 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 : 206356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206356 -1592.2874 -1592.2874 -1381.5929 -3234.5817 2725.6133 -3635.8102 -1592.2874 0 206400 -1592.2964 -1592.2964 -101.62165 -30.785532 -64.46797 -209.61145 -1592.2964 0 206500 -1592.2969 -1592.2969 51.988673 44.111946 74.680487 37.173587 -1592.2969 0 206600 -1592.2969 -1592.2969 -0.38222862 -9.810186 0.5487995 8.1147006 -1592.2969 0 206700 -1592.2969 -1592.2969 -5.6692066 -1.169569 -8.9584565 -6.8795942 -1592.2969 0 206800 -1592.2969 -1592.2969 -0.13726255 -0.65324022 0.55170737 -0.31025479 -1592.2969 0 206900 -1592.2969 -1592.2969 -0.061321218 -0.066371447 -0.27192143 0.15432922 -1592.2969 0 207000 -1592.2969 -1592.2969 -0.11454037 -0.34282425 0.019419765 -0.020216629 -1592.2969 0 207100 -1592.2969 -1592.2969 -0.00038347702 -0.015709969 0.0014166418 0.013142896 -1592.2969 0 207200 -1592.2969 -1592.2969 -8.0747595e-08 6.1132925e-07 -2.7026952e-07 -5.8330252e-07 -1592.2969 0 207273 -1592.2969 -1592.2969 3.5117758e-08 2.3606402e-07 -3.0655399e-08 -1.0005535e-07 -1592.2969 0 Loop time of 3.48433 on 1 procs for 917 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 = -1592.28742064 -1592.29691682 -1592.29691682 Force two-norm initial, final = 6.52848 3.29362e-10 Force max component initial, final = 4.17692 2.7121e-10 Final line search alpha, max atom move = 1 2.7121e-10 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.565 | 2.565 | 2.565 | 0.0 | 73.62 Neigh | 0.48121 | 0.48121 | 0.48121 | 0.0 | 13.81 Comm | 0.12769 | 0.12769 | 0.12769 | 0.0 | 3.66 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.03 Other | | 0.3092 | | | 8.87 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: 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 = 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 : 207273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207273 -1592.2023 -1592.2023 390.31487 -3298.7894 3280.5851 1189.1489 -1592.2023 0 207300 -1592.204 -1592.204 139.59127 130.99582 199.68888 88.089117 -1592.204 0 207400 -1592.2041 -1592.2041 10.349291 -6.2431483 21.255436 16.035586 -1592.2041 0 207500 -1592.2041 -1592.2041 -4.7888936 -5.4731422 -12.882015 3.9884763 -1592.2041 0 207600 -1592.2041 -1592.2041 -1.4820727 -1.7242144 -2.7090077 -0.012996174 -1592.2041 0 207700 -1592.2041 -1592.2041 0.23241593 -0.40171594 0.17322389 0.92573985 -1592.2041 0 207755 -1592.2041 -1592.2041 0.037460091 0.14204376 -0.2214963 0.19183282 -1592.2041 0 Loop time of 1.70302 on 1 procs for 482 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.20234189 -1592.20412236 -1592.20412236 Force two-norm initial, final = 5.53112 0.000445338 Force max component initial, final = 3.78925 0.000254381 Final line search alpha, max atom move = 1 0.000254381 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2563 | 1.2563 | 1.2563 | 0.0 | 73.77 Neigh | 0.24856 | 0.24856 | 0.24856 | 0.0 | 14.60 Comm | 0.046591 | 0.046591 | 0.046591 | 0.0 | 2.74 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.04 Other | | 0.1509 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 100 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207755 -1591.707 -1591.707 2203.3008 465.20877 235.71698 5908.9765 -1591.707 0 207800 -1591.7275 -1591.7275 193.06812 51.484342 510.39868 17.321323 -1591.7275 0 207900 -1591.7283 -1591.7283 13.135293 72.442925 30.365693 -63.402741 -1591.7283 0 208000 -1591.7283 -1591.7283 -6.0992601 -7.327465 -5.3577569 -5.6125584 -1591.7283 0 208100 -1591.7283 -1591.7283 0.69602901 -1.4747629 1.6142264 1.9486235 -1591.7283 0 208200 -1591.7283 -1591.7283 0.12533797 0.13968549 0.098180107 0.13814832 -1591.7283 0 208300 -1591.7283 -1591.7283 -0.0017814237 0.0019610272 0.026252557 -0.033557855 -1591.7283 0 208400 -1591.7283 -1591.7283 -0.019138669 -0.094014727 -0.010872817 0.047471536 -1591.7283 0 208500 -1591.7283 -1591.7283 0.00046982171 0.00098548884 1.9980386e-05 0.0004039959 -1591.7283 0 208532 -1591.7283 -1591.7283 9.5888628e-05 9.7523182e-05 9.7930468e-05 9.2212234e-05 -1591.7283 0 Loop time of 3.0972 on 1 procs for 777 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.70697059 -1591.72831426 -1591.72831426 Force two-norm initial, final = 7.11018 2.7563e-07 Force max component initial, final = 6.78776 1.12521e-07 Final line search alpha, max atom move = 1 1.12521e-07 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3371 | 2.3371 | 2.3371 | 0.0 | 75.46 Neigh | 0.39589 | 0.39589 | 0.39589 | 0.0 | 12.78 Comm | 0.12057 | 0.12057 | 0.12057 | 0.0 | 3.89 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.03 Other | | 0.2424 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 208532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208532 -1591.2228 -1591.2228 2108.6691 -2841.8854 3136.0611 6031.8317 -1591.2228 0 208600 -1591.2455 -1591.2455 -56.973258 -290.59108 59.870204 59.801099 -1591.2455 0 208700 -1591.246 -1591.246 -31.888126 -103.3087 -16.381794 24.026111 -1591.246 0 208800 -1591.246 -1591.246 -1.627343 -0.26022108 1.4679167 -6.0897245 -1591.246 0 208900 -1591.246 -1591.246 -0.7425407 -0.81739507 0.17807582 -1.5883029 -1591.246 0 209000 -1591.246 -1591.246 -0.38252478 0.6244998 -1.1266428 -0.64543137 -1591.246 0 209100 -1591.246 -1591.246 -0.13269001 -0.22020685 -0.32307072 0.14520755 -1591.246 0 209200 -1591.246 -1591.246 -0.15739469 -0.53893953 0.12924658 -0.06249112 -1591.246 0 209300 -1591.246 -1591.246 -0.007456166 -0.037152508 0.01203018 0.0027538296 -1591.246 0 209400 -1591.246 -1591.246 0.0014375662 0.0076222047 -0.0067323059 0.0034227998 -1591.246 0 209500 -1591.246 -1591.246 0.00070923025 -0.00029731405 0.00097562586 0.0014493789 -1591.246 0 209600 -1591.246 -1591.246 -1.4090617e-05 -1.512592e-05 2.2577254e-05 -4.9723186e-05 -1591.246 0 209700 -1591.246 -1591.246 -5.8199038e-08 -3.283186e-07 -1.0720372e-07 2.609252e-07 -1591.246 0 209788 -1591.246 -1591.246 -1.6467521e-07 -2.0458723e-08 -1.8169473e-07 -2.9187218e-07 -1591.246 0 Loop time of 5.17522 on 1 procs for 1256 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 = -1591.22281983 -1591.24604001 -1591.24604001 Force two-norm initial, final = 8.72283 3.96993e-10 Force max component initial, final = 6.93025 3.35325e-10 Final line search alpha, max atom move = 1 3.35325e-10 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8894 | 3.8894 | 3.8894 | 0.0 | 75.15 Neigh | 0.55416 | 0.55416 | 0.55416 | 0.0 | 10.71 Comm | 0.20086 | 0.20086 | 0.20086 | 0.0 | 3.88 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Modify | 0.001471 | 0.001471 | 0.001471 | 0.0 | 0.03 Other | | 0.529 | | | 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: 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 = 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 : 209788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209788 -1590.5987 -1590.5987 2834.1195 -2438.2146 3025.5007 7915.0724 -1590.5987 0 209800 -1590.6286 -1590.6286 -271.15478 -448.26501 -217.17303 -148.02628 -1590.6286 0 209900 -1590.6358 -1590.6358 25.36469 -8.2289387 79.294351 5.0286592 -1590.6358 0 210000 -1590.6359 -1590.6359 0.50365223 -16.282332 -0.74185284 18.535142 -1590.6359 0 210100 -1590.6359 -1590.6359 -2.1524468 -4.5821985 0.67026645 -2.5454085 -1590.6359 0 210200 -1590.6359 -1590.6359 -0.36110398 -0.54313559 -0.26952371 -0.27065262 -1590.6359 0 210300 -1590.6359 -1590.6359 -1.3823162 -0.66885803 -0.7708895 -2.7072009 -1590.6359 0 210400 -1590.6359 -1590.6359 -0.082716534 0.0085000801 -0.20177131 -0.054878368 -1590.6359 0 210500 -1590.6359 -1590.6359 0.00043994848 0.0082463673 -0.0049338296 -0.0019926923 -1590.6359 0 210600 -1590.6359 -1590.6359 0.00023670617 -0.00024884929 0.0017287941 -0.00076982625 -1590.6359 0 210700 -1590.6359 -1590.6359 2.1995773e-05 0.00012913095 -0.00033613016 0.00027298652 -1590.6359 0 210772 -1590.6359 -1590.6359 -1.157046e-07 1.4147254e-06 -8.3353826e-07 -9.2830091e-07 -1590.6359 0 Loop time of 3.41241 on 1 procs for 984 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 = -1590.59871649 -1590.63589959 -1590.63589959 Force two-norm initial, final = 10.4837 7.0985e-09 Force max component initial, final = 9.09578 1.62648e-09 Final line search alpha, max atom move = 1 1.62648e-09 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7232 | 2.7232 | 2.7232 | 0.0 | 79.80 Neigh | 0.34546 | 0.34546 | 0.34546 | 0.0 | 10.12 Comm | 0.090943 | 0.090943 | 0.090943 | 0.0 | 2.67 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.013298 | 0.013298 | 0.013298 | 0.0 | 0.39 Other | | 0.2392 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 210772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210772 -1589.9699 -1589.9699 2902.5211 -2100.0429 2685.0038 8122.6025 -1589.9699 0 210800 -1590.0048 -1590.0048 178.38461 60.744409 483.75645 -9.3470373 -1590.0048 0 210900 -1590.009 -1590.009 222.55488 426.28811 249.7556 -8.379063 -1590.009 0 211000 -1590.009 -1590.009 -0.072265015 2.6065615 0.24138691 -3.0647435 -1590.009 0 211100 -1590.0091 -1590.0091 -1.5280626 -1.2020377 -2.7082213 -0.67392897 -1590.0091 0 211200 -1590.0091 -1590.0091 -1.1528891 -0.57227328 -2.0826724 -0.80372153 -1590.0091 0 211300 -1590.0091 -1590.0091 0.26862637 0.22518727 0.0034930985 0.57719874 -1590.0091 0 211400 -1590.0091 -1590.0091 0.40263226 0.81377506 0.21751663 0.17660509 -1590.0091 0 211500 -1590.0091 -1590.0091 -0.079856826 -0.065202582 -0.11490326 -0.059464634 -1590.0091 0 211600 -1590.0091 -1590.0091 0.030826378 0.074467675 0.0075548469 0.010456611 -1590.0091 0 211700 -1590.0091 -1590.0091 0.017475725 0.012603308 0.020463116 0.019360751 -1590.0091 0 211800 -1590.0091 -1590.0091 0.001994256 0.0011805827 0.00024709455 0.0045550907 -1590.0091 0 211900 -1590.0091 -1590.0091 4.3755602e-06 4.6072555e-06 3.3954671e-06 5.1239579e-06 -1590.0091 0 211922 -1590.0091 -1590.0091 -5.9434953e-08 -5.8601068e-09 9.9642756e-09 -1.8240903e-07 -1590.0091 0 Loop time of 4.12225 on 1 procs for 1150 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 = -1589.96990753 -1590.00905251 -1590.00905251 Force two-norm initial, final = 10.4984 2.80321e-10 Force max component initial, final = 9.33675 2.09664e-10 Final line search alpha, max atom move = 1 2.09664e-10 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0776 | 3.0776 | 3.0776 | 0.0 | 74.66 Neigh | 0.46317 | 0.46317 | 0.46317 | 0.0 | 11.24 Comm | 0.13936 | 0.13936 | 0.13936 | 0.0 | 3.38 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.0013728 | 0.0013728 | 0.0013728 | 0.0 | 0.03 Other | | 0.4404 | | | 10.68 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: 59724 ave 59724 max 59724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59724 Ave neighs/atom = 514.862 Neighbor list builds = 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 : 211922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211922 -1589.4057 -1589.4057 2648.0943 -1721.1641 2221.8881 7443.5588 -1589.4057 0 212000 -1589.4369 -1589.4369 -98.705504 -163.56575 -175.17637 42.625607 -1589.4369 0 212100 -1589.438 -1589.438 -58.186907 -16.959951 -96.209055 -61.391715 -1589.438 0 212200 -1589.438 -1589.438 4.3091065 -5.0619187 11.433799 6.5554391 -1589.438 0 212300 -1589.438 -1589.438 3.9540453 -2.3598433 3.7015758 10.520403 -1589.438 0 212400 -1589.438 -1589.438 0.090197167 0.11575443 0.31210342 -0.15726635 -1589.438 0 212500 -1589.438 -1589.438 0.19901729 0.18096314 0.14107037 0.27501837 -1589.438 0 212600 -1589.438 -1589.438 0.066275633 0.047267289 0.11006252 0.041497092 -1589.438 0 212700 -1589.438 -1589.438 0.00046546539 -0.00048269274 -0.00078261906 0.002661708 -1589.438 0 212800 -1589.438 -1589.438 -1.1563095e-06 6.8045674e-06 -2.4771389e-05 1.4497893e-05 -1589.438 0 212900 -1589.438 -1589.438 -4.4679266e-08 -7.3903166e-08 -3.1186633e-08 -2.8947998e-08 -1589.438 0 212941 -1589.438 -1589.438 -7.2687437e-08 -1.0119047e-07 -4.8576688e-08 -6.829515e-08 -1589.438 0 Loop time of 3.55489 on 1 procs for 1019 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 = -1589.40565112 -1589.43803484 -1589.43803484 Force two-norm initial, final = 9.48946 1.84776e-10 Force max component initial, final = 8.55858 1.16389e-10 Final line search alpha, max atom move = 1 1.16389e-10 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6427 | 2.6427 | 2.6427 | 0.0 | 74.34 Neigh | 0.36367 | 0.36367 | 0.36367 | 0.0 | 10.23 Comm | 0.1748 | 0.1748 | 0.1748 | 0.0 | 4.92 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.03 Other | | 0.3723 | | | 10.47 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: 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 = 187 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 : 212941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212941 -1588.9424 -1588.9424 2228.4544 -1292.1296 1753.0339 6224.4589 -1588.9424 0 213000 -1588.9643 -1588.9643 4.1655036 76.485248 58.375891 -122.36463 -1588.9643 0 213100 -1588.9649 -1588.9649 -15.178786 23.83445 -45.879946 -23.490861 -1588.9649 0 213200 -1588.9649 -1588.9649 0.96425954 0.63183052 1.1906617 1.0702864 -1588.9649 0 213300 -1588.9649 -1588.9649 -0.12870334 1.6762495 -0.81919727 -1.2431622 -1588.9649 0 213400 -1588.9649 -1588.9649 -2.0398909 -2.833238 -0.9715306 -2.3149042 -1588.9649 0 213500 -1588.9649 -1588.9649 0.92588595 -1.0281902 4.4374591 -0.6316111 -1588.9649 0 213600 -1588.9649 -1588.9649 0.070217784 0.17292673 -0.052123414 0.089850037 -1588.9649 0 213700 -1588.9649 -1588.9649 0.00038727145 -0.00037532717 -0.00029546944 0.001832611 -1588.9649 0 213800 -1588.9649 -1588.9649 1.0923322e-06 2.9205079e-06 1.7765157e-06 -1.4200269e-06 -1588.9649 0 213890 -1588.9649 -1588.9649 9.6247986e-08 1.1917508e-07 -7.8056342e-08 2.4762522e-07 -1588.9649 0 Loop time of 3.62284 on 1 procs for 949 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 = -1588.94244792 -1588.96486852 -1588.96486852 Force two-norm initial, final = 7.86411 3.51489e-10 Force max component initial, final = 7.15869 2.84783e-10 Final line search alpha, max atom move = 1 2.84783e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5836 | 2.5836 | 2.5836 | 0.0 | 71.32 Neigh | 0.59879 | 0.59879 | 0.59879 | 0.0 | 16.53 Comm | 0.12013 | 0.12013 | 0.12013 | 0.0 | 3.32 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.03 Other | | 0.3189 | | | 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: 59676 ave 59676 max 59676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59676 Ave neighs/atom = 514.448 Neighbor list builds = 223 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213890 -1588.6011 -1588.6011 1660.4671 -892.8681 1260.1389 4614.1305 -1588.6011 0 213900 -1588.611 -1588.611 961.29279 617.99589 1456.6148 809.26771 -1588.611 0 214000 -1588.6134 -1588.6134 -60.406096 -131.73424 -0.51116265 -48.972888 -1588.6134 0 214100 -1588.6135 -1588.6135 -13.133762 -11.621646 -6.8058849 -20.973755 -1588.6135 0 214200 -1588.6135 -1588.6135 -0.14068325 -0.200639 -0.42200499 0.20059422 -1588.6135 0 214300 -1588.6135 -1588.6135 -0.30813566 -0.54928436 -0.056384566 -0.31873804 -1588.6135 0 214400 -1588.6135 -1588.6135 0.18606743 0.15499478 0.18000607 0.22320143 -1588.6135 0 214500 -1588.6135 -1588.6135 -0.0090413089 -0.059783696 0.052889541 -0.020229771 -1588.6135 0 214600 -1588.6135 -1588.6135 -0.18701617 -0.16515969 -0.22621468 -0.16967415 -1588.6135 0 214700 -1588.6135 -1588.6135 -0.00015009681 -0.00025038382 0.0003248916 -0.0005247982 -1588.6135 0 214800 -1588.6135 -1588.6135 -1.6031384e-06 -9.8592356e-07 -6.7574458e-06 2.9339542e-06 -1588.6135 0 214852 -1588.6135 -1588.6135 2.9050355e-08 2.2201734e-07 2.1132761e-07 -3.4619389e-07 -1588.6135 0 Loop time of 3.56253 on 1 procs for 962 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 = -1588.60105994 -1588.61351309 -1588.61351309 Force two-norm initial, final = 5.8043 5.33302e-10 Force max component initial, final = 5.30783 3.98235e-10 Final line search alpha, max atom move = 1 3.98235e-10 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7825 | 2.7825 | 2.7825 | 0.0 | 78.10 Neigh | 0.40022 | 0.40022 | 0.40022 | 0.0 | 11.23 Comm | 0.1124 | 0.1124 | 0.1124 | 0.0 | 3.15 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.01 Modify | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.03 Other | | 0.266 | | | 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: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 191 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 : 214852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214852 -1588.3896 -1588.3896 964.77995 -590.76829 683.63131 2801.4768 -1588.3896 0 214900 -1588.3941 -1588.3941 -124.24872 -145.25838 -170.57773 -56.91005 -1588.3941 0 215000 -1588.3944 -1588.3944 1.6708922 4.3575228 2.9947322 -2.3395783 -1588.3944 0 215100 -1588.3944 -1588.3944 -0.41063546 -0.15432754 -0.44320588 -0.63437296 -1588.3944 0 215200 -1588.3944 -1588.3944 0.68140672 0.70770586 -1.3960519 2.7325662 -1588.3944 0 215237 -1588.3944 -1588.3944 0.025967797 0.032916913 0.36380603 -0.31881955 -1588.3944 0 Loop time of 1.58347 on 1 procs for 385 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 = -1588.3896119 -1588.39440971 -1588.39440971 Force two-norm initial, final = 3.51678 0.000648466 Force max component initial, final = 3.2232 0.000418611 Final line search alpha, max atom move = 1 0.000418611 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0569 | 1.0569 | 1.0569 | 0.0 | 66.75 Neigh | 0.3158 | 0.3158 | 0.3158 | 0.0 | 19.94 Comm | 0.047456 | 0.047456 | 0.047456 | 0.0 | 3.00 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.03 Other | | 0.1627 | | | 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: 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 = 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 : 215237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215237 -1588.3123 -1588.3123 342.99342 -211.41034 223.27537 1017.1152 -1588.3123 0 215300 -1588.313 -1588.313 1.2989863 72.701286 -43.07271 -25.731617 -1588.313 0 215400 -1588.313 -1588.313 -7.368814 -7.0573744 -5.8386435 -9.2104242 -1588.313 0 215500 -1588.313 -1588.313 -0.03609252 -2.0690505 0.91705358 1.0437193 -1588.313 0 215600 -1588.313 -1588.313 0.007272422 0.31401177 -0.4479673 0.1557728 -1588.313 0 215700 -1588.313 -1588.313 0.053547405 0.16500348 -0.21853031 0.21416905 -1588.313 0 215800 -1588.313 -1588.313 -0.083436676 0.10042277 -0.20101955 -0.14971324 -1588.313 0 215885 -1588.313 -1588.313 0.020431083 0.10029239 -0.043143718 0.0041445788 -1588.313 0 Loop time of 2.32202 on 1 procs for 648 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 = -1588.31231232 -1588.31297895 -1588.31297895 Force two-norm initial, final = 1.27285 0.000142848 Force max component initial, final = 1.17035 0.000115407 Final line search alpha, max atom move = 1 0.000115407 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7767 | 1.7767 | 1.7767 | 0.0 | 76.51 Neigh | 0.2208 | 0.2208 | 0.2208 | 0.0 | 9.51 Comm | 0.093848 | 0.093848 | 0.093848 | 0.0 | 4.04 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.03 Other | | 0.2298 | | | 9.89 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: 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 = 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 : 215885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215885 -1588.3693 -1588.3693 -226.29616 119.68281 -107.12603 -691.44525 -1588.3693 0 215900 -1588.3696 -1588.3696 -32.076379 -35.134983 10.97755 -72.071705 -1588.3696 0 216000 -1588.3696 -1588.3696 -0.62317203 -11.166939 19.139421 -9.8419982 -1588.3696 0 216100 -1588.3696 -1588.3696 1.6272467 -1.6468336 5.3805798 1.1479939 -1588.3696 0 216200 -1588.3696 -1588.3696 -0.32840275 -0.53760607 -0.39706286 -0.050539319 -1588.3696 0 216300 -1588.3696 -1588.3696 -0.017467609 0.010928268 0.059018674 -0.12234977 -1588.3696 0 216400 -1588.3696 -1588.3696 -0.0092794357 -0.0028598008 -0.046331537 0.02135303 -1588.3696 0 216500 -1588.3696 -1588.3696 0.074359555 0.09611448 0.059228487 0.067735697 -1588.3696 0 216600 -1588.3696 -1588.3696 -0.0023858219 -0.016638551 0.0012884447 0.0081926404 -1588.3696 0 216700 -1588.3696 -1588.3696 -9.1669905e-05 5.1742702e-05 -0.00014676403 -0.00017998838 -1588.3696 0 216800 -1588.3696 -1588.3696 7.5440193e-06 7.9151616e-06 5.6871916e-06 9.0297048e-06 -1588.3696 0 216900 -1588.3696 -1588.3696 -1.7224628e-08 -2.0199326e-08 2.3438472e-08 -5.4913031e-08 -1588.3696 0 216933 -1588.3696 -1588.3696 -9.1276596e-10 -1.4241885e-08 -1.0816909e-08 2.2320495e-08 -1588.3696 0 Loop time of 3.26718 on 1 procs for 1048 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 = -1588.3693176 -1588.36961074 -1588.36961074 Force two-norm initial, final = 0.848548 5.24554e-11 Force max component initial, final = 0.795644 2.56843e-11 Final line search alpha, max atom move = 1 2.56843e-11 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6648 | 2.6648 | 2.6648 | 0.0 | 81.56 Neigh | 0.19274 | 0.19274 | 0.19274 | 0.0 | 5.90 Comm | 0.12798 | 0.12798 | 0.12798 | 0.0 | 3.92 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.01 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.03 Other | | 0.2803 | | | 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: 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 = 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 : 216933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216933 -1588.5613 -1588.5613 -866.63148 463.53316 -632.61001 -2430.8176 -1588.5613 0 217000 -1588.5648 -1588.5648 45.869792 111.3892 43.304455 -17.084281 -1588.5648 0 217100 -1588.5649 -1588.5649 -10.937476 -28.579038 4.3748419 -8.6082318 -1588.5649 0 217200 -1588.5649 -1588.5649 4.2342054 0.98811454 -1.2238378 12.938339 -1588.5649 0 217300 -1588.5649 -1588.5649 -0.05968076 -0.58028807 0.35710342 0.044142367 -1588.5649 0 217400 -1588.5649 -1588.5649 0.037525581 0.0087580951 0.061576011 0.042242638 -1588.5649 0 217500 -1588.5649 -1588.5649 0.18246433 0.026576841 0.5087455 0.012070637 -1588.5649 0 217600 -1588.5649 -1588.5649 0.036769232 0.051051368 0.011203837 0.048052489 -1588.5649 0 217700 -1588.5649 -1588.5649 0.019408843 0.02923461 0.06838861 -0.039396691 -1588.5649 0 217800 -1588.5649 -1588.5649 0.0051814214 0.0020293728 0.0043572694 0.0091576221 -1588.5649 0 217874 -1588.5649 -1588.5649 -6.7832375e-05 0.0011118393 0.0027078773 -0.0040232138 -1588.5649 0 Loop time of 3.10638 on 1 procs for 941 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 = -1588.5612503 -1588.56488212 -1588.56488212 Force two-norm initial, final = 3.0456 5.7898e-06 Force max component initial, final = 2.79707 4.62943e-06 Final line search alpha, max atom move = 1 4.62943e-06 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3836 | 2.3836 | 2.3836 | 0.0 | 76.73 Neigh | 0.31637 | 0.31637 | 0.31637 | 0.0 | 10.18 Comm | 0.085943 | 0.085943 | 0.085943 | 0.0 | 2.77 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.03 Other | | 0.3191 | | | 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: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 146 Dangerous builds = 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 : 217874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217874 -1588.8841 -1588.8841 -1390.5917 885.23281 -1053.7211 -4003.2867 -1588.8841 0 217900 -1588.8933 -1588.8933 -175.83296 -565.59872 -424.23832 462.33816 -1588.8933 0 218000 -1588.8943 -1588.8943 -12.131489 -13.285676 -21.37174 -1.7370505 -1588.8943 0 218100 -1588.8943 -1588.8943 -7.6294127 -18.376132 -2.1793509 -2.3327548 -1588.8943 0 218200 -1588.8943 -1588.8943 -0.35380388 -0.17732276 -0.9799767 0.095887818 -1588.8943 0 218300 -1588.8943 -1588.8943 1.1092069 2.0556639 0.36485318 0.90710346 -1588.8943 0 218400 -1588.8943 -1588.8943 -0.037067848 0.036917337 -0.18887927 0.040758393 -1588.8943 0 218448 -1588.8943 -1588.8943 0.051181485 -0.032225615 -0.027075851 0.21284592 -1588.8943 0 Loop time of 2.03494 on 1 procs for 574 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 = -1588.88414444 -1588.89430572 -1588.89430572 Force two-norm initial, final = 5.04894 0.000295766 Force max component initial, final = 4.60603 0.000244898 Final line search alpha, max atom move = 1 0.000244898 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4703 | 1.4703 | 1.4703 | 0.0 | 72.25 Neigh | 0.29846 | 0.29846 | 0.29846 | 0.0 | 14.67 Comm | 0.052317 | 0.052317 | 0.052317 | 0.0 | 2.57 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.03 Other | | 0.213 | | | 10.47 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: 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 = 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 : 218448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218448 -1589.3283 -1589.3283 -1929.6336 1132.3279 -1481.2472 -5439.9815 -1589.3283 0 218500 -1589.3469 -1589.3469 17.031549 312.00683 -110.65244 -150.25974 -1589.3469 0 218600 -1589.3474 -1589.3474 38.400114 59.846805 22.933379 32.420158 -1589.3474 0 218700 -1589.3474 -1589.3474 -40.961813 -30.929373 -46.109062 -45.847005 -1589.3474 0 218800 -1589.3474 -1589.3474 -2.9702313 8.8603976 -13.92906 -3.8420317 -1589.3474 0 218900 -1589.3474 -1589.3474 -1.563993 -0.28056629 -1.7402732 -2.6711395 -1589.3474 0 219000 -1589.3474 -1589.3474 -0.11834921 -0.023661213 -0.33396102 0.0025746 -1589.3474 0 219100 -1589.3474 -1589.3474 -0.14978771 -0.56471763 0.05042796 0.064926556 -1589.3474 0 219121 -1589.3474 -1589.3474 0.5248942 0.21959867 0.37746305 0.9776209 -1589.3474 0 Loop time of 1.76588 on 1 procs for 673 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 = -1589.32831847 -1589.34742578 -1589.34742578 Force two-norm initial, final = 6.85909 0.00137393 Force max component initial, final = 6.2581 0.00112468 Final line search alpha, max atom move = 1 0.00112468 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2472 | 1.2472 | 1.2472 | 0.0 | 70.63 Neigh | 0.26506 | 0.26506 | 0.26506 | 0.0 | 15.01 Comm | 0.051652 | 0.051652 | 0.051652 | 0.0 | 2.93 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.04 Other | | 0.2009 | | | 11.38 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: 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 = 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 : 219121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219121 -1589.876 -1589.876 -2367.7384 1434.9861 -1918.1545 -6620.0469 -1589.876 0 219200 -1589.904 -1589.904 -368.47785 -121.80865 -793.40242 -190.22248 -1589.904 0 219300 -1589.9046 -1589.9046 6.4106899 -1.0408737 16.552701 3.7202428 -1589.9046 0 219400 -1589.9046 -1589.9046 -6.6332528 -11.393823 3.6515093 -12.157444 -1589.9046 0 219500 -1589.9046 -1589.9046 -0.042105917 -0.24255664 0.39050989 -0.274271 -1589.9046 0 219600 -1589.9046 -1589.9046 -0.13467662 -0.13113608 -0.15607492 -0.11681884 -1589.9046 0 219700 -1589.9046 -1589.9046 -0.056457568 -0.074560195 -0.037235907 -0.057576602 -1589.9046 0 219800 -1589.9046 -1589.9046 -0.011750466 -0.096443091 0.020044004 0.041147689 -1589.9046 0 219805 -1589.9046 -1589.9046 0.055948336 0.01812204 0.095344759 0.054378208 -1589.9046 0 Loop time of 2.69545 on 1 procs for 684 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 = -1589.87598454 -1589.90464506 -1589.90464506 Force two-norm initial, final = 8.39211 0.000214762 Force max component initial, final = 7.61405 0.000109639 Final line search alpha, max atom move = 1 0.000109639 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9748 | 1.9748 | 1.9748 | 0.0 | 73.26 Neigh | 0.34743 | 0.34743 | 0.34743 | 0.0 | 12.89 Comm | 0.097867 | 0.097867 | 0.097867 | 0.0 | 3.63 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.03 Other | | 0.2743 | | | 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: 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 = 176 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219805 -1590.4931 -1590.4931 -2631.2292 1764.4939 -2300.8748 -7357.3068 -1590.4931 0 219900 -1590.5284 -1590.5284 90.653449 73.569357 302.58652 -104.19553 -1590.5284 0 220000 -1590.5288 -1590.5288 -29.847972 38.589018 -45.35452 -82.778413 -1590.5288 0 220100 -1590.5288 -1590.5288 -31.912763 12.424947 -24.605562 -83.557674 -1590.5288 0 220200 -1590.5288 -1590.5288 -0.71024247 -0.40654855 -3.0539375 1.3297586 -1590.5288 0 220300 -1590.5288 -1590.5288 -0.32727874 0.22004879 -1.0055509 -0.19633411 -1590.5288 0 220400 -1590.5288 -1590.5288 0.08510087 0.26375069 -0.043816358 0.03536828 -1590.5288 0 220500 -1590.5288 -1590.5288 0.14328549 -0.079616872 0.15837986 0.35109347 -1590.5288 0 220600 -1590.5288 -1590.5288 0.0022814442 0.018076801 -0.047291647 0.036059178 -1590.5288 0 220700 -1590.5288 -1590.5288 0.00073492888 -0.0042028934 0.0013533513 0.0050543287 -1590.5288 0 220800 -1590.5288 -1590.5288 1.9243998e-05 3.407664e-05 1.8718428e-05 4.9369271e-06 -1590.5288 0 220900 -1590.5288 -1590.5288 1.3437495e-07 -1.9206656e-06 1.6598375e-06 6.6395293e-07 -1590.5288 0 221000 -1590.5288 -1590.5288 1.1688278e-08 4.6710333e-08 -2.6114598e-08 1.44691e-08 -1590.5288 0 221004 -1590.5288 -1590.5288 1.4364635e-08 4.4543812e-08 -7.1800124e-09 5.7301067e-09 -1590.5288 0 Loop time of 3.01183 on 1 procs for 1199 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 = -1590.49314279 -1590.52879586 -1590.52879586 Force two-norm initial, final = 9.41729 9.0821e-11 Force max component initial, final = 8.45987 5.11985e-11 Final line search alpha, max atom move = 1 5.11985e-11 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2518 | 2.2518 | 2.2518 | 0.0 | 74.77 Neigh | 0.33552 | 0.33552 | 0.33552 | 0.0 | 11.14 Comm | 0.14841 | 0.14841 | 0.14841 | 0.0 | 4.93 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.01 Modify | 0.001529 | 0.001529 | 0.001529 | 0.0 | 0.05 Other | | 0.2742 | | | 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: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 226 Dangerous builds = 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 : 221004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221004 -1591.118 -1591.118 -2549.7775 2168.976 -2635.4166 -7182.8919 -1591.118 0 221100 -1591.1525 -1591.1525 -370.72365 -655.54312 16.732738 -473.36055 -1591.1525 0 221200 -1591.1535 -1591.1535 8.9843588 -7.8333627 32.257824 2.528615 -1591.1535 0 221300 -1591.1535 -1591.1535 -1.1070597 -5.3366013 -1.3025989 3.318021 -1591.1535 0 221400 -1591.1535 -1591.1535 0.76521371 0.57877482 1.5268555 0.19001085 -1591.1535 0 221500 -1591.1535 -1591.1535 0.32219438 0.27363805 0.55470894 0.13823615 -1591.1535 0 221600 -1591.1535 -1591.1535 0.47522803 0.37381809 0.31921694 0.73264904 -1591.1535 0 221700 -1591.1535 -1591.1535 0.32122416 0.56419848 0.25957007 0.13990393 -1591.1535 0 221800 -1591.1535 -1591.1535 -0.14003343 -0.027897918 -0.25755504 -0.13464732 -1591.1535 0 221878 -1591.1535 -1591.1535 -0.0047863354 -0.015856152 0.0060300228 -0.0045328767 -1591.1535 0 Loop time of 2.62214 on 1 procs for 874 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 = -1591.11795022 -1591.15349821 -1591.15349821 Force two-norm initial, final = 9.46311 3.53751e-05 Force max component initial, final = 8.25704 1.82193e-05 Final line search alpha, max atom move = 1 1.82193e-05 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9538 | 1.9538 | 1.9538 | 0.0 | 74.51 Neigh | 0.33482 | 0.33482 | 0.33482 | 0.0 | 12.77 Comm | 0.097846 | 0.097846 | 0.097846 | 0.0 | 3.73 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.04 Other | | 0.2344 | | | 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: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 196 Dangerous builds = 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 : 221878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221878 -1591.65 -1591.65 -2131.6034 2491.2328 -2873.3184 -6012.7247 -1591.65 0 221900 -1591.6723 -1591.6723 884.42545 1011.3634 1588.1669 53.745955 -1591.6723 0 222000 -1591.6752 -1591.6752 30.26036 -93.132577 123.42606 60.487601 -1591.6752 0 222100 -1591.6752 -1591.6752 1.5901997 4.2151329 -6.4101946 6.965661 -1591.6752 0 222200 -1591.6752 -1591.6752 -2.7249319 -1.7860131 4.4882871 -10.87707 -1591.6752 0 222300 -1591.6752 -1591.6752 -0.33181849 0.39424617 -2.9475068 1.5578052 -1591.6752 0 222400 -1591.6752 -1591.6752 0.75344677 0.37439155 0.39319852 1.4927503 -1591.6752 0 222500 -1591.6752 -1591.6752 -0.42936662 -1.2420012 -0.39293178 0.34683315 -1591.6752 0 222600 -1591.6752 -1591.6752 -0.85583404 -1.2303768 0.27207248 -1.6091978 -1591.6752 0 222700 -1591.6752 -1591.6752 0.12383054 0.094502572 0.19680302 0.080186037 -1591.6752 0 222800 -1591.6752 -1591.6752 0.0011501381 0.021663175 -0.034856074 0.016643312 -1591.6752 0 222900 -1591.6752 -1591.6752 0.0017069411 0.0067709396 -0.011779927 0.010129811 -1591.6752 0 223000 -1591.6752 -1591.6752 -5.0649532e-05 0.00018358659 -0.00036612305 3.0587864e-05 -1591.6752 0 223100 -1591.6752 -1591.6752 7.6184194e-09 -2.4090993e-07 2.6917394e-07 -5.4087454e-09 -1591.6752 0 223111 -1591.6752 -1591.6752 -1.5405323e-07 -2.3991826e-07 -9.850848e-08 -1.2373296e-07 -1591.6752 0 Loop time of 4.33554 on 1 procs for 1233 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 = -1591.65002698 -1591.67523279 -1591.67523279 Force two-norm initial, final = 8.43241 3.57915e-10 Force max component initial, final = 6.91004 2.75603e-10 Final line search alpha, max atom move = 1 2.75603e-10 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3487 | 3.3487 | 3.3487 | 0.0 | 77.24 Neigh | 0.393 | 0.393 | 0.393 | 0.0 | 9.06 Comm | 0.17584 | 0.17584 | 0.17584 | 0.0 | 4.06 Output | 0.0045173 | 0.0045173 | 0.0045173 | 0.0 | 0.10 Modify | 0.0015523 | 0.0015523 | 0.0015523 | 0.0 | 0.04 Other | | 0.412 | | | 9.50 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: 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 = 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 : 223111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223111 -1591.9497 -1591.9497 -1090.547 2833.2928 -2875.0221 -3229.9117 -1591.9497 0 223200 -1591.9577 -1591.9577 -61.910146 -143.99523 81.069833 -122.80504 -1591.9577 0 223300 -1591.9578 -1591.9578 -21.741447 -61.309392 -4.292516 0.37756704 -1591.9578 0 223400 -1591.9578 -1591.9578 -0.81436708 -0.62764496 0.41127471 -2.226731 -1591.9578 0 223500 -1591.9578 -1591.9578 -0.11202603 -0.099727308 -0.0038653047 -0.23248549 -1591.9578 0 223600 -1591.9578 -1591.9578 -0.14311759 0.016689162 -0.43122355 -0.014818387 -1591.9578 0 223700 -1591.9578 -1591.9578 -0.14188578 0.093043525 -0.090783077 -0.42791779 -1591.9578 0 223800 -1591.9578 -1591.9578 -0.036432214 -0.054828656 0.032565594 -0.087033579 -1591.9578 0 223900 -1591.9578 -1591.9578 -0.023257626 -0.011751673 -0.037916001 -0.020105204 -1591.9578 0 224000 -1591.9578 -1591.9578 0.0012512945 0.0011085894 0.0018309791 0.00081431491 -1591.9578 0 224015 -1591.9578 -1591.9578 0.0021588787 0.0017880291 0.0025029657 0.0021856415 -1591.9578 0 Loop time of 3.38124 on 1 procs for 904 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 = -1591.9497063 -1591.95782203 -1591.95782203 Force two-norm initial, final = 6.05048 4.33874e-06 Force max component initial, final = 3.71112 2.87609e-06 Final line search alpha, max atom move = 1 2.87609e-06 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4888 | 2.4888 | 2.4888 | 0.0 | 73.61 Neigh | 0.3948 | 0.3948 | 0.3948 | 0.0 | 11.68 Comm | 0.14488 | 0.14488 | 0.14488 | 0.0 | 4.28 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0011516 | 0.0011516 | 0.0011516 | 0.0 | 0.03 Other | | 0.3513 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 224015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224015 -1591.8688 -1591.8688 500.09971 2980.2072 -2656.5048 1176.5967 -1591.8688 0 224100 -1591.87 -1591.87 -9.6401047 -24.242166 -8.7282508 4.0501031 -1591.87 0 224200 -1591.87 -1591.87 0.29783027 0.74890958 0.35436071 -0.20977949 -1591.87 0 224300 -1591.87 -1591.87 0.75984246 0.92021326 0.38824135 0.97107277 -1591.87 0 224400 -1591.87 -1591.87 0.48196391 0.540059 0.25583125 0.65000149 -1591.87 0 224415 -1591.87 -1591.87 -0.037283196 -0.041725624 -0.13096685 0.06084289 -1591.87 0 Loop time of 1.50358 on 1 procs for 400 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.86876678 -1591.87004098 -1591.87004098 Force two-norm initial, final = 4.79354 0.000181918 Force max component initial, final = 3.42384 0.000150498 Final line search alpha, max atom move = 1 0.000150498 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.073 | 1.073 | 1.073 | 0.0 | 71.37 Neigh | 0.25229 | 0.25229 | 0.25229 | 0.0 | 16.78 Comm | 0.055841 | 0.055841 | 0.055841 | 0.0 | 3.71 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.03 Other | | 0.1218 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 118 Dangerous builds = 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 : 224415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224415 -1591.3276 -1591.3276 2335.0079 2850.978 -2212.182 6366.2277 -1591.3276 0 224500 -1591.3522 -1591.3522 51.939411 69.90908 -179.57513 265.48428 -1591.3522 0 224600 -1591.3528 -1591.3528 -9.028568 -18.39759 -9.5586623 0.87054843 -1591.3528 0 224700 -1591.3528 -1591.3528 4.2921142 18.034172 0.16733103 -5.3251599 -1591.3528 0 224800 -1591.3528 -1591.3528 -0.062273852 2.5052742 -1.4152775 -1.2768182 -1591.3528 0 224900 -1591.3528 -1591.3528 -0.041490635 -0.021877542 0.011726042 -0.1143204 -1591.3528 0 225000 -1591.3528 -1591.3528 -0.00076050112 -0.00044179615 -0.00082245507 -0.0010172521 -1591.3528 0 225100 -1591.3528 -1591.3528 -0.00012791275 -8.3633804e-05 -0.00020467296 -9.5431481e-05 -1591.3528 0 225200 -1591.3528 -1591.3528 8.4558361e-08 1.2315993e-07 1.1740979e-07 1.3105355e-08 -1591.3528 0 225226 -1591.3528 -1591.3528 -7.845045e-07 8.3628398e-09 -9.159244e-07 -1.445952e-06 -1591.3528 0 Loop time of 1.6225 on 1 procs for 811 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 = -1591.32756925 -1591.35281365 -1591.35281365 Force two-norm initial, final = 8.69187 1.97863e-09 Force max component initial, final = 7.31423 1.66118e-09 Final line search alpha, max atom move = 1 1.66118e-09 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.232 | 1.232 | 1.232 | 0.0 | 75.93 Neigh | 0.20552 | 0.20552 | 0.20552 | 0.0 | 12.67 Comm | 0.055818 | 0.055818 | 0.055818 | 0.0 | 3.44 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.05 Other | | 0.1281 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 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 : 225226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225226 -1590.3807 -1590.3807 4163.4132 2410.6713 -1581.5786 11661.147 -1590.3807 0 225300 -1590.458 -1590.458 -290.9698 209.98576 -558.97913 -523.91602 -1590.458 0 225400 -1590.4595 -1590.4595 -40.981888 4.4848869 0.28123843 -127.71179 -1590.4595 0 225500 -1590.4595 -1590.4595 -0.19546499 -1.1870994 -30.244311 30.845016 -1590.4595 0 225600 -1590.4595 -1590.4595 -12.829428 -9.3089449 -21.037214 -8.1421261 -1590.4595 0 225700 -1590.4595 -1590.4595 -2.6264191 -3.0549289 0.091590883 -4.9159192 -1590.4595 0 225763 -1590.4595 -1590.4595 0.34904082 0.3762851 0.267521 0.40331636 -1590.4595 0 Loop time of 1.35929 on 1 procs for 537 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 = -1590.38071919 -1590.45949181 -1590.45949181 Force two-norm initial, final = 14.3752 0.000867465 Force max component initial, final = 13.4004 0.000463429 Final line search alpha, max atom move = 1 0.000463429 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89216 | 0.89216 | 0.89216 | 0.0 | 65.63 Neigh | 0.31514 | 0.31514 | 0.31514 | 0.0 | 23.18 Comm | 0.057199 | 0.057199 | 0.057199 | 0.0 | 4.21 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.05 Other | | 0.09404 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 234 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 : 225763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225763 -1589.1931 -1589.1931 5500.8399 1775.2811 -958.32707 15685.566 -1589.1931 0 225800 -1589.3177 -1589.3177 81.854002 1071.366 286.27705 -1112.0811 -1589.3177 0 225900 -1589.3266 -1589.3266 -13.132455 24.07578 44.699563 -108.17271 -1589.3266 0 226000 -1589.3267 -1589.3267 -15.205293 7.4040912 -33.352964 -19.667005 -1589.3267 0 226100 -1589.3268 -1589.3268 1.1639544 22.738672 -7.7872468 -11.459562 -1589.3268 0 226200 -1589.3268 -1589.3268 -0.5075194 -10.309995 -1.7292588 10.516695 -1589.3268 0 226300 -1589.3268 -1589.3268 1.9439257 -0.12812157 4.057607 1.9022916 -1589.3268 0 226400 -1589.3268 -1589.3268 -0.068414006 0.53699652 -0.56181773 -0.1804208 -1589.3268 0 226500 -1589.3268 -1589.3268 -0.00022774999 -0.00078005551 0.00031345472 -0.00021664919 -1589.3268 0 226600 -1589.3268 -1589.3268 -1.2435028e-07 -1.1696172e-07 -9.808763e-07 7.2478719e-07 -1589.3268 0 226651 -1589.3268 -1589.3268 -1.9092313e-07 -2.4340004e-07 -1.3619131e-07 -1.9317803e-07 -1589.3268 0 Loop time of 2.60405 on 1 procs for 888 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 = -1589.19307026 -1589.32675767 -1589.32675767 Force two-norm initial, final = 18.9378 4.32479e-10 Force max component initial, final = 18.0319 2.79973e-10 Final line search alpha, max atom move = 1 2.79973e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8629 | 1.8629 | 1.8629 | 0.0 | 71.54 Neigh | 0.43758 | 0.43758 | 0.43758 | 0.0 | 16.80 Comm | 0.10881 | 0.10881 | 0.10881 | 0.0 | 4.18 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.04 Other | | 0.1935 | | | 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: 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 = 213 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 : 226651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226651 -1587.9381 -1587.9381 6020.2884 965.81852 -496.70806 17591.755 -1587.9381 0 226700 -1588.0943 -1588.0943 134.37052 357.94465 161.46541 -116.2985 -1588.0943 0 226800 -1588.1005 -1588.1005 -2.1873524 9.0809015 -12.893776 -2.7491828 -1588.1005 0 226900 -1588.1006 -1588.1006 -14.808496 -17.941921 -6.2388782 -20.244687 -1588.1006 0 227000 -1588.1006 -1588.1006 -5.2435404 -2.5168582 -10.053791 -3.1599724 -1588.1006 0 227100 -1588.1006 -1588.1006 4.1775267 -4.0961813 9.966252 6.6625094 -1588.1006 0 227200 -1588.1006 -1588.1006 -0.27078395 -0.14385293 -0.43883857 -0.22966035 -1588.1006 0 227300 -1588.1006 -1588.1006 -0.015782737 -0.012215233 -0.032048573 -0.0030844053 -1588.1006 0 227400 -1588.1006 -1588.1006 -0.047090002 -0.069288725 -0.019026063 -0.052955218 -1588.1006 0 227500 -1588.1006 -1588.1006 -0.00024640337 -0.0022359777 0.00066158933 0.00083517831 -1588.1006 0 227582 -1588.1006 -1588.1006 -4.0335914e-05 -2.9356624e-05 -6.9891228e-05 -2.1759891e-05 -1588.1006 0 Loop time of 2.95559 on 1 procs for 931 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 = -1587.93814715 -1588.1006217 -1588.1006217 Force two-norm initial, final = 21.112 9.0981e-08 Force max component initial, final = 20.2334 8.04296e-08 Final line search alpha, max atom move = 1 8.04296e-08 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8993 | 1.8993 | 1.8993 | 0.0 | 64.26 Neigh | 0.66177 | 0.66177 | 0.66177 | 0.0 | 22.39 Comm | 0.10148 | 0.10148 | 0.10148 | 0.0 | 3.43 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 0.04 Other | | 0.2917 | | | 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 285 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 : 227582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227582 -1586.7293 -1586.7293 6013.9523 283.84197 -162.93155 17920.946 -1586.7293 0 227600 -1586.8723 -1586.8723 -391.26885 -1039.1068 668.35329 -803.05305 -1586.8723 0 227700 -1586.8916 -1586.8916 105.85554 43.897991 147.89515 125.77348 -1586.8916 0 227800 -1586.8935 -1586.8935 1.717006 8.3148081 8.1876497 -11.35144 -1586.8935 0 227900 -1586.8935 -1586.8935 20.515006 37.173587 30.809139 -6.4377088 -1586.8935 0 228000 -1586.8935 -1586.8935 0.39588339 0.082748467 1.1049671 -6.5413971e-05 -1586.8935 0 228100 -1586.8935 -1586.8935 -0.098935302 -0.40186238 -0.25140893 0.35646541 -1586.8935 0 228200 -1586.8935 -1586.8935 0.48978575 0.32359389 0.64928608 0.49647729 -1586.8935 0 228300 -1586.8935 -1586.8935 -0.12994057 0.1394066 -0.036367041 -0.49286128 -1586.8935 0 228400 -1586.8935 -1586.8935 0.010656078 0.0068468187 0.00020382293 0.024917593 -1586.8935 0 228500 -1586.8935 -1586.8935 0.0020115023 0.0040900567 0.0037273913 -0.001782941 -1586.8935 0 228600 -1586.8935 -1586.8935 0.0035365132 -0.0045586989 0.0028189082 0.01234933 -1586.8935 0 228700 -1586.8935 -1586.8935 0.00035595814 0.0015423368 0.0012262357 -0.0017006981 -1586.8935 0 228799 -1586.8935 -1586.8935 2.3195652e-07 2.9045532e-07 2.5998441e-07 1.4542984e-07 -1586.8935 0 Loop time of 3.16093 on 1 procs for 1217 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 = -1586.72932244 -1586.89350243 -1586.89350243 Force two-norm initial, final = 21.4576 4.9907e-10 Force max component initial, final = 20.6237 3.34497e-10 Final line search alpha, max atom move = 1 3.34497e-10 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3627 | 2.3627 | 2.3627 | 0.0 | 74.75 Neigh | 0.34791 | 0.34791 | 0.34791 | 0.0 | 11.01 Comm | 0.1069 | 0.1069 | 0.1069 | 0.0 | 3.38 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.01 Modify | 0.0013747 | 0.0013747 | 0.0013747 | 0.0 | 0.04 Other | | 0.3418 | | | 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: 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 = 249 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 : 228799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228799 -1585.6262 -1585.6262 5641.3701 -200.14454 -8.521287 17132.776 -1585.6262 0 228800 -1585.6345 -1585.6345 -3596.6382 -4272.2952 -4071.8013 -2445.8183 -1585.6345 0 228900 -1585.7707 -1585.7707 42.628566 8.4603409 6.9711334 112.45422 -1585.7707 0 229000 -1585.7737 -1585.7737 -39.787829 29.883227 -66.658826 -82.587888 -1585.7737 0 229100 -1585.7737 -1585.7737 33.425545 26.210225 11.858811 62.207599 -1585.7737 0 229200 -1585.7737 -1585.7737 -1.3857663 1.8951913 -2.0646596 -3.9878307 -1585.7737 0 229300 -1585.7737 -1585.7737 1.3040129 1.2770114 1.1956349 1.4393925 -1585.7737 0 229400 -1585.7737 -1585.7737 -0.54397742 -0.54478415 -0.16040759 -0.92674053 -1585.7737 0 229500 -1585.7737 -1585.7737 0.048359459 0.22594028 0.021144541 -0.10200644 -1585.7737 0 229508 -1585.7737 -1585.7737 0.0010162605 -0.062166581 0.043615867 0.021599495 -1585.7737 0 Loop time of 2.12432 on 1 procs for 709 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 = -1585.62615447 -1585.77371446 -1585.77371446 Force two-norm initial, final = 20.4939 0.000139028 Force max component initial, final = 19.7283 7.16333e-05 Final line search alpha, max atom move = 1 7.16333e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3392 | 1.3392 | 1.3392 | 0.0 | 63.04 Neigh | 0.54726 | 0.54726 | 0.54726 | 0.0 | 25.76 Comm | 0.071875 | 0.071875 | 0.071875 | 0.0 | 3.38 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.04 Other | | 0.165 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 267 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229508 -1584.6531 -1584.6531 5021.6728 -516.55733 56.218408 15525.357 -1584.6531 0 229600 -1584.7733 -1584.7733 -301.64471 -185.69894 -396.83997 -322.39521 -1584.7733 0 229700 -1584.7746 -1584.7746 178.28027 125.73949 306.1815 102.91983 -1584.7746 0 229800 -1584.7747 -1584.7747 4.4652299 2.5458387 3.6850639 7.1647872 -1584.7747 0 229900 -1584.7747 -1584.7747 -1.3092641 -0.30725158 -3.3086837 -0.31185719 -1584.7747 0 230000 -1584.7747 -1584.7747 1.4755162 3.1398206 -0.55351078 1.8402388 -1584.7747 0 230100 -1584.7747 -1584.7747 -0.19538669 -0.3011794 0.2554192 -0.54039985 -1584.7747 0 230200 -1584.7747 -1584.7747 -0.17892663 -0.91153217 0.27906845 0.095683837 -1584.7747 0 230300 -1584.7747 -1584.7747 0.027913861 0.057099682 0.048629466 -0.021987564 -1584.7747 0 230400 -1584.7747 -1584.7747 -8.5636898e-06 6.865777e-05 -0.00015874109 6.4392255e-05 -1584.7747 0 230500 -1584.7747 -1584.7747 6.4899043e-05 9.5990601e-06 0.00011549003 6.9608037e-05 -1584.7747 0 230574 -1584.7747 -1584.7747 7.8750223e-08 -1.4090873e-07 3.143836e-07 6.2775798e-08 -1584.7747 0 Loop time of 2.25413 on 1 procs for 1066 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 = -1584.65311587 -1584.77467019 -1584.77467019 Force two-norm initial, final = 18.5748 8.35071e-10 Force max component initial, final = 17.8877 3.62395e-10 Final line search alpha, max atom move = 1 3.62395e-10 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6584 | 1.6584 | 1.6584 | 0.0 | 73.57 Neigh | 0.28134 | 0.28134 | 0.28134 | 0.0 | 12.48 Comm | 0.093653 | 0.093653 | 0.093653 | 0.0 | 4.15 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.05 Other | | 0.2192 | | | 9.72 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: 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 = 234 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230574 -1583.8171 -1583.8171 4426.4479 -580.31934 147.59363 13712.069 -1583.8171 0 230600 -1583.9027 -1583.9027 401.56394 -603.52257 328.09667 1480.1177 -1583.9027 0 230700 -1583.9101 -1583.9101 27.277745 206.12936 -519.71614 395.42001 -1583.9101 0 230800 -1583.9113 -1583.9113 0.024687746 -22.027658 46.259303 -24.157582 -1583.9113 0 230900 -1583.9113 -1583.9113 -18.519711 0.4249996 -35.059601 -20.924533 -1583.9113 0 231000 -1583.9113 -1583.9113 0.76264525 0.99450657 0.21186065 1.0815685 -1583.9113 0 231100 -1583.9113 -1583.9113 0.34581136 -0.44349999 0.12016236 1.3607717 -1583.9113 0 231200 -1583.9113 -1583.9113 0.030329233 -0.00054192393 -0.17048998 0.26201961 -1583.9113 0 231300 -1583.9113 -1583.9113 0.00010486731 -0.030400697 0.051797321 -0.021082022 -1583.9113 0 231400 -1583.9113 -1583.9113 0.0052713394 0.0028881413 -0.0084893797 0.021415257 -1583.9113 0 231500 -1583.9113 -1583.9113 4.6169405e-05 0.00025096298 7.687548e-05 -0.00018933024 -1583.9113 0 231600 -1583.9113 -1583.9113 0.00044058907 0.00025008678 0.00045665057 0.00061502985 -1583.9113 0 231700 -1583.9113 -1583.9113 -7.7363957e-08 -2.4814601e-06 -3.9132432e-07 2.6406925e-06 -1583.9113 0 231742 -1583.9113 -1583.9113 6.7406033e-08 -1.7967353e-07 3.395038e-07 4.2387829e-08 -1583.9113 0 Loop time of 3.05841 on 1 procs for 1168 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 = -1583.81709467 -1583.91130702 -1583.91130702 Force two-norm initial, final = 16.399 4.48915e-10 Force max component initial, final = 15.807 3.91545e-10 Final line search alpha, max atom move = 1 3.91545e-10 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2546 | 2.2546 | 2.2546 | 0.0 | 73.72 Neigh | 0.40532 | 0.40532 | 0.40532 | 0.0 | 13.25 Comm | 0.11654 | 0.11654 | 0.11654 | 0.0 | 3.81 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.01 Modify | 0.0013885 | 0.0013885 | 0.0013885 | 0.0 | 0.05 Other | | 0.2802 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59476 ave 59476 max 59476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59476 Ave neighs/atom = 512.724 Neighbor list builds = 282 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231742 -1583.1149 -1583.1149 3657.9781 -774.55686 141.81755 11606.674 -1583.1149 0 231800 -1583.1807 -1583.1807 -383.21046 -484.47727 -540.67618 -124.47793 -1583.1807 0 231900 -1583.1834 -1583.1834 5.8131161 10.09038 -4.8988922 12.24786 -1583.1834 0 232000 -1583.1834 -1583.1834 0.64788072 2.2321475 -9.8145908 9.5260854 -1583.1834 0 232100 -1583.1834 -1583.1834 -1.1727114 -0.61532067 -1.706206 -1.1966074 -1583.1834 0 232200 -1583.1834 -1583.1834 -0.61673191 1.5016169 -1.7089062 -1.6429065 -1583.1834 0 232300 -1583.1834 -1583.1834 0.48861424 1.2628039 -0.69932416 0.90236294 -1583.1834 0 232400 -1583.1834 -1583.1834 0.42206748 2.194259 0.33803271 -1.2660892 -1583.1834 0 232500 -1583.1834 -1583.1834 -0.13236059 -0.15785494 -0.086307431 -0.15291939 -1583.1834 0 232600 -1583.1834 -1583.1834 0.00042377544 0.00093678058 0.00063177174 -0.000297226 -1583.1834 0 232700 -1583.1834 -1583.1834 0.00015578087 0.00031361037 0.00022033763 -6.6605392e-05 -1583.1834 0 232794 -1583.1834 -1583.1834 9.5683294e-07 1.2062054e-06 1.0080883e-06 6.5620516e-07 -1583.1834 0 Loop time of 2.27189 on 1 procs for 1052 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 = -1583.11494401 -1583.18341938 -1583.18341938 Force two-norm initial, final = 13.8982 3.13975e-09 Force max component initial, final = 13.3865 1.39183e-09 Final line search alpha, max atom move = 1 1.39183e-09 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6749 | 1.6749 | 1.6749 | 0.0 | 73.72 Neigh | 0.34082 | 0.34082 | 0.34082 | 0.0 | 15.00 Comm | 0.066998 | 0.066998 | 0.066998 | 0.0 | 2.95 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0011959 | 0.0011959 | 0.0011959 | 0.0 | 0.05 Other | | 0.1877 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 184 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232794 -1582.5405 -1582.5405 3016.5426 -682.73058 151.7794 9580.5789 -1582.5405 0 232800 -1582.5711 -1582.5711 -539.05662 -438.44507 54.59377 -1233.3186 -1582.5711 0 232900 -1582.5875 -1582.5875 -97.051174 -93.817694 -181.37065 -15.965184 -1582.5875 0 233000 -1582.5877 -1582.5877 15.126087 -8.9255657 38.323839 15.979987 -1582.5877 0 233100 -1582.5877 -1582.5877 -1.2127355 -0.46232314 -1.088214 -2.0876695 -1582.5877 0 233200 -1582.5877 -1582.5877 -3.4006714 -3.3870968 -10.84722 4.0323023 -1582.5877 0 233300 -1582.5877 -1582.5877 -0.052574576 -0.037204381 0.60287874 -0.72339809 -1582.5877 0 233400 -1582.5877 -1582.5877 0.039651015 -0.063332775 -0.22050573 0.40279155 -1582.5877 0 233500 -1582.5877 -1582.5877 -0.15694363 -0.14171848 -0.12178606 -0.20732634 -1582.5877 0 233557 -1582.5877 -1582.5877 -0.074410794 0.085511543 -0.19683661 -0.11190731 -1582.5877 0 Loop time of 2.1255 on 1 procs for 763 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 = -1582.54051948 -1582.58768833 -1582.58768833 Force two-norm initial, final = 11.4719 0.000280181 Force max component initial, final = 11.0544 0.00022719 Final line search alpha, max atom move = 1 0.00022719 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4651 | 1.4651 | 1.4651 | 0.0 | 68.93 Neigh | 0.37241 | 0.37241 | 0.37241 | 0.0 | 17.52 Comm | 0.082793 | 0.082793 | 0.082793 | 0.0 | 3.90 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.04 Other | | 0.2041 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 233557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233557 -1582.0881 -1582.0881 2290.7086 -700.6042 73.611812 7499.1182 -1582.0881 0 233600 -1582.1161 -1582.1161 67.519033 113.95406 -114.08927 202.69231 -1582.1161 0 233700 -1582.1177 -1582.1177 18.006604 2.1531186 31.020993 20.8457 -1582.1177 0 233800 -1582.1177 -1582.1177 -7.5360449 -13.776559 -19.26861 10.437034 -1582.1177 0 233900 -1582.1177 -1582.1177 6.244602 0.30037248 9.6519555 8.7814782 -1582.1177 0 234000 -1582.1177 -1582.1177 -1.2027345 -17.452515 7.4356399 6.4086714 -1582.1177 0 234100 -1582.1177 -1582.1177 0.13118807 0.31285596 0.071552088 0.0091561554 -1582.1177 0 234200 -1582.1177 -1582.1177 -0.12716236 -0.11778996 -0.26110162 -0.0025955072 -1582.1177 0 234300 -1582.1177 -1582.1177 -0.032869106 -0.017764077 -0.04910988 -0.031733363 -1582.1177 0 234312 -1582.1177 -1582.1177 -0.010546635 -0.015712419 -0.018422945 0.0024954605 -1582.1177 0 Loop time of 1.89947 on 1 procs for 755 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 = -1582.08814009 -1582.11771911 -1582.11771911 Force two-norm initial, final = 8.99648 3.48583e-05 Force max component initial, final = 8.65587 2.12702e-05 Final line search alpha, max atom move = 1 2.12702e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4032 | 1.4032 | 1.4032 | 0.0 | 73.87 Neigh | 0.24414 | 0.24414 | 0.24414 | 0.0 | 12.85 Comm | 0.067155 | 0.067155 | 0.067155 | 0.0 | 3.54 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.04 Other | | 0.184 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 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 : 234312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234312 -1581.7525 -1581.7525 1662.2371 -570.8048 21.718941 5535.7973 -1581.7525 0 234400 -1581.7688 -1581.7688 28.096867 -73.99166 -237.25589 395.53815 -1581.7688 0 234500 -1581.769 -1581.769 -4.4995245 1.4429403 -10.077651 -4.8638627 -1581.769 0 234600 -1581.769 -1581.769 -0.9261557 -0.53852319 -0.73048527 -1.5094587 -1581.769 0 234700 -1581.769 -1581.769 1.1144403 0.34822253 2.1798909 0.81520745 -1581.769 0 234800 -1581.769 -1581.769 -0.011717322 -0.01230067 -0.013194402 -0.0096568946 -1581.769 0 234900 -1581.769 -1581.769 -0.00011260829 0.00078188553 0.00038198507 -0.0015016955 -1581.769 0 235000 -1581.769 -1581.769 4.6030766e-05 3.2846746e-05 0.00010708257 -1.8370191e-06 -1581.769 0 235100 -1581.769 -1581.769 -6.682172e-08 -2.4963213e-07 -3.0587943e-06 3.1079613e-06 -1581.769 0 235146 -1581.769 -1581.769 -3.1048731e-08 -1.4180797e-07 -2.719513e-08 7.5856906e-08 -1581.769 0 Loop time of 1.74234 on 1 procs for 834 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 = -1581.75252835 -1581.76895759 -1581.76895759 Force two-norm initial, final = 6.64777 2.76693e-10 Force max component initial, final = 6.39155 1.63767e-10 Final line search alpha, max atom move = 1 1.63767e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3169 | 1.3169 | 1.3169 | 0.0 | 75.58 Neigh | 0.19418 | 0.19418 | 0.19418 | 0.0 | 11.14 Comm | 0.080914 | 0.080914 | 0.080914 | 0.0 | 4.64 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.05 Other | | 0.1492 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 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 : 235146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235146 -1581.5281 -1581.5281 1143.8669 -368.10873 60.76439 3738.9449 -1581.5281 0 235200 -1581.5354 -1581.5354 -330.28693 -567.75818 -68.972714 -354.12991 -1581.5354 0 235300 -1581.5356 -1581.5356 -40.839446 -55.121444 10.245273 -77.642168 -1581.5356 0 235400 -1581.5356 -1581.5356 -6.0271673 -11.327646 1.9746006 -8.7284563 -1581.5356 0 235500 -1581.5356 -1581.5356 0.013531912 -0.068039744 0.11791906 -0.0092835829 -1581.5356 0 235600 -1581.5356 -1581.5356 0.084818604 0.018261954 0.041251904 0.19494195 -1581.5356 0 235700 -1581.5356 -1581.5356 0.040852585 0.071368566 -0.017532531 0.068721719 -1581.5356 0 235800 -1581.5356 -1581.5356 0.023838791 0.043781689 -0.082517886 0.11025257 -1581.5356 0 235900 -1581.5356 -1581.5356 0.0057675902 0.013335807 0.0047923175 -0.00082535389 -1581.5356 0 235903 -1581.5356 -1581.5356 -0.00086648355 -0.0053034289 0.0018603464 0.00084363189 -1581.5356 0 Loop time of 2.20055 on 1 procs for 757 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 = -1581.52814215 -1581.53562794 -1581.53562794 Force two-norm initial, final = 4.48448 1.6317e-05 Force max component initial, final = 4.31784 6.12553e-06 Final line search alpha, max atom move = 1 6.12553e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6829 | 1.6829 | 1.6829 | 0.0 | 76.48 Neigh | 0.25939 | 0.25939 | 0.25939 | 0.0 | 11.79 Comm | 0.079432 | 0.079432 | 0.079432 | 0.0 | 3.61 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.04 Other | | 0.1776 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 164 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235903 -1581.4122 -1581.4122 605.36949 -133.27208 51.734754 1897.6458 -1581.4122 0 236000 -1581.4142 -1581.4142 13.48249 -16.055136 65.833507 -9.3309017 -1581.4142 0 236100 -1581.4142 -1581.4142 1.0540483 -0.91456147 0.38147642 3.6952299 -1581.4142 0 236200 -1581.4142 -1581.4142 1.151686 4.5086877 -1.5415473 0.48791777 -1581.4142 0 236300 -1581.4142 -1581.4142 -0.2546716 -0.26374298 -0.17540669 -0.32486512 -1581.4142 0 236400 -1581.4142 -1581.4142 -0.00080346817 -0.038101594 0.0018921909 0.033798999 -1581.4142 0 236500 -1581.4142 -1581.4142 8.2041317e-05 0.00010824615 0.00010590623 3.1971573e-05 -1581.4142 0 236600 -1581.4142 -1581.4142 -3.5537118e-05 -8.9450062e-06 -4.6054673e-05 -5.1611675e-05 -1581.4142 0 236676 -1581.4142 -1581.4142 2.6400895e-08 -2.5077315e-07 1.8360711e-08 3.1161512e-07 -1581.4142 0 Loop time of 2.76014 on 1 procs for 773 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 = -1581.41221374 -1581.41422436 -1581.41422436 Force two-norm initial, final = 2.27382 5.16901e-10 Force max component initial, final = 2.19178 3.59917e-10 Final line search alpha, max atom move = 1 3.59917e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1553 | 2.1553 | 2.1553 | 0.0 | 78.09 Neigh | 0.27921 | 0.27921 | 0.27921 | 0.0 | 10.12 Comm | 0.11328 | 0.11328 | 0.11328 | 0.0 | 4.10 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.04 Other | | 0.2111 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 236676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236676 -1581.4039 -1581.4039 107.51211 62.848712 23.971804 235.71581 -1581.4039 0 236700 -1581.4039 -1581.4039 -5.4880305 5.9432925 -26.820389 4.4130045 -1581.4039 0 236800 -1581.4039 -1581.4039 -3.2052755 -4.7273457 -0.84859364 -4.0398872 -1581.4039 0 236900 -1581.4039 -1581.4039 -0.099680567 -0.16732074 -0.097774223 -0.03394674 -1581.4039 0 237000 -1581.4039 -1581.4039 0.019338282 0.020463459 -0.016183666 0.053735053 -1581.4039 0 237100 -1581.4039 -1581.4039 1.9326255e-05 0.00036374945 0.00041837547 -0.00072414615 -1581.4039 0 237200 -1581.4039 -1581.4039 9.6076697e-08 1.0781561e-07 1.791743e-07 1.2401764e-09 -1581.4039 0 237300 -1581.4039 -1581.4039 -2.8669064e-08 -2.8385007e-08 -1.4100858e-08 -4.3521327e-08 -1581.4039 0 237398 -1581.4039 -1581.4039 -2.3291596e-09 -3.7791212e-09 -8.7446118e-09 5.536254e-09 -1581.4039 0 Loop time of 2.14219 on 1 procs for 722 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 = -1581.40388513 -1581.4039073 -1581.4039073 Force two-norm initial, final = 0.288381 1.83744e-11 Force max component initial, final = 0.272273 1.01009e-11 Final line search alpha, max atom move = 1 1.01009e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7745 | 1.7745 | 1.7745 | 0.0 | 82.84 Neigh | 0.12003 | 0.12003 | 0.12003 | 0.0 | 5.60 Comm | 0.08499 | 0.08499 | 0.08499 | 0.0 | 3.97 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.04 Other | | 0.1616 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 237398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237398 -1581.5026 -1581.5026 -497.48684 101.71882 -50.528235 -1543.6511 -1581.5026 0 237400 -1581.5027 -1581.5027 -220.25196 -325.36012 -309.34154 -26.054229 -1581.5027 0 237500 -1581.5039 -1581.5039 -4.8125617 -14.163921 -4.1034543 3.8296905 -1581.5039 0 237600 -1581.504 -1581.504 -2.5677056 -1.3645378 -0.46439701 -5.8741819 -1581.504 0 237700 -1581.504 -1581.504 -0.12778484 -0.1619202 0.16926432 -0.39069865 -1581.504 0 237800 -1581.504 -1581.504 -0.053231942 -0.092341877 0.072888964 -0.14024291 -1581.504 0 237900 -1581.504 -1581.504 -0.012602356 -0.025549049 0.0075859651 -0.019843984 -1581.504 0 238000 -1581.504 -1581.504 -0.0034371517 -0.0064301212 -0.0019511204 -0.0019302137 -1581.504 0 238100 -1581.504 -1581.504 -0.00045956618 -0.00032818762 -0.00061515599 -0.00043535493 -1581.504 0 238200 -1581.504 -1581.504 3.3366427e-07 3.1972442e-07 6.1002802e-07 7.1240374e-08 -1581.504 0 238237 -1581.504 -1581.504 5.0044891e-10 -7.918089e-09 1.6522349e-08 -7.102913e-09 -1581.504 0 Loop time of 2.39909 on 1 procs for 839 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 = -1581.50262439 -1581.5039672 -1581.5039672 Force two-norm initial, final = 1.84718 1.18973e-10 Force max component initial, final = 1.78308 2.4864e-11 Final line search alpha, max atom move = 1 2.4864e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0424 | 2.0424 | 2.0424 | 0.0 | 85.13 Neigh | 0.12602 | 0.12602 | 0.12602 | 0.0 | 5.25 Comm | 0.080253 | 0.080253 | 0.080253 | 0.0 | 3.35 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.05 Other | | 0.1491 | | | 6.21 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: 59433 ave 59433 max 59433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59433 Ave neighs/atom = 512.353 Neighbor list builds = 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 : 238237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238237 -1581.7092 -1581.7092 -980.33293 314.14955 -50.656036 -3204.4923 -1581.7092 0 238300 -1581.7149 -1581.7149 47.475829 40.798768 60.530498 41.098222 -1581.7149 0 238400 -1581.7151 -1581.7151 1.8396768 10.10044 4.5923757 -9.1737857 -1581.7151 0 238500 -1581.7151 -1581.7151 -2.1381051 0.12570252 -1.8572808 -4.6827369 -1581.7151 0 238600 -1581.7151 -1581.7151 0.039922987 0.024775682 0.082676691 0.012316586 -1581.7151 0 238700 -1581.7151 -1581.7151 -0.020498466 0.034240245 0.12480954 -0.22054519 -1581.7151 0 238800 -1581.7151 -1581.7151 0.0035052681 0.0018308314 0.0043794326 0.0043055403 -1581.7151 0 238900 -1581.7151 -1581.7151 0.00080942672 0.00017865302 0.0020530118 0.00019661535 -1581.7151 0 239000 -1581.7151 -1581.7151 1.3792445e-06 -7.6156428e-06 1.234844e-05 -5.9506412e-07 -1581.7151 0 239019 -1581.7151 -1581.7151 -2.3471234e-08 9.1329703e-08 4.1685198e-07 -5.7859539e-07 -1581.7151 0 Loop time of 1.86397 on 1 procs for 782 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 = -1581.70917748 -1581.71508484 -1581.71508484 Force two-norm initial, final = 3.84291 8.47787e-10 Force max component initial, final = 3.70128 6.68293e-10 Final line search alpha, max atom move = 1 6.68293e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4071 | 1.4071 | 1.4071 | 0.0 | 75.49 Neigh | 0.16312 | 0.16312 | 0.16312 | 0.0 | 8.75 Comm | 0.062826 | 0.062826 | 0.062826 | 0.0 | 3.37 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.05 Other | | 0.2297 | | | 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: 59383 ave 59383 max 59383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59383 Ave neighs/atom = 511.922 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 : 239019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239019 -1582.0268 -1582.0268 -1492.2474 409.81699 -56.135423 -4830.4239 -1582.0268 0 239100 -1582.0402 -1582.0402 9.9390987 103.60126 -40.74664 -33.037327 -1582.0402 0 239200 -1582.0405 -1582.0405 0.36064191 3.8678718 3.4126022 -6.1985482 -1582.0405 0 239300 -1582.0405 -1582.0405 -2.6489063 -1.8154442 -5.176713 -0.95456187 -1582.0405 0 239400 -1582.0405 -1582.0405 0.04924067 0.10402354 -0.013489404 0.057187879 -1582.0405 0 239500 -1582.0405 -1582.0405 -0.010196359 -0.2453776 0.32398216 -0.10919364 -1582.0405 0 239600 -1582.0405 -1582.0405 0.00964276 -0.0019702776 0.0032718917 0.027626666 -1582.0405 0 239700 -1582.0405 -1582.0405 -0.00090085668 -0.0008995937 -0.00066436912 -0.0011386072 -1582.0405 0 239800 -1582.0405 -1582.0405 4.8264006e-07 -9.2668598e-07 7.1016825e-07 1.6644379e-06 -1582.0405 0 239859 -1582.0405 -1582.0405 -6.4395251e-08 4.1736489e-07 -5.2552239e-07 -8.5028252e-08 -1582.0405 0 Loop time of 2.1413 on 1 procs for 840 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 = -1582.02678632 -1582.04052444 -1582.04052444 Force two-norm initial, final = 5.78738 7.89637e-10 Force max component initial, final = 5.57853 6.068e-10 Final line search alpha, max atom move = 1 6.068e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5524 | 1.5524 | 1.5524 | 0.0 | 72.50 Neigh | 0.27494 | 0.27494 | 0.27494 | 0.0 | 12.84 Comm | 0.11155 | 0.11155 | 0.11155 | 0.0 | 5.21 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0012379 | 0.0012379 | 0.0012379 | 0.0 | 0.06 Other | | 0.201 | | | 9.39 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: 59375 ave 59375 max 59375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59375 Ave neighs/atom = 511.853 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 : 239859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239859 -1582.4603 -1582.4603 -2025.9638 493.56637 -103.45089 -6468.0069 -1582.4603 0 239900 -1582.4837 -1582.4837 -189.69812 188.53594 -349.04508 -408.58524 -1582.4837 0 240000 -1582.4853 -1582.4853 0.23059681 -57.438178 29.689136 28.440832 -1582.4853 0 240100 -1582.4853 -1582.4853 -14.277247 2.2929031 -25.64246 -19.482183 -1582.4853 0 240200 -1582.4853 -1582.4853 -0.34226336 -0.47568755 -0.2360688 -0.31503374 -1582.4853 0 240262 -1582.4853 -1582.4853 0.82961632 0.87731347 0.81032991 0.80120559 -1582.4853 0 Loop time of 0.915523 on 1 procs for 403 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 = -1582.46030439 -1582.4853252 -1582.4853252 Force two-norm initial, final = 7.7437 0.00166841 Force max component initial, final = 7.46821 0.00101268 Final line search alpha, max atom move = 1 0.00101268 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59632 | 0.59632 | 0.59632 | 0.0 | 65.13 Neigh | 0.20721 | 0.20721 | 0.20721 | 0.0 | 22.63 Comm | 0.037819 | 0.037819 | 0.037819 | 0.0 | 4.13 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.06 Other | | 0.07346 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59391 ave 59391 max 59391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59391 Ave neighs/atom = 511.991 Neighbor list builds = 179 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 : 240262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240262 -1583.0156 -1583.0156 -2493.0241 610.44113 -101.40058 -7988.1129 -1583.0156 0 240300 -1583.0522 -1583.0522 -51.356603 419.87663 -72.184917 -501.76153 -1583.0522 0 240400 -1583.0548 -1583.0548 -253.91276 -195.56986 -24.314513 -541.85392 -1583.0548 0 240500 -1583.0549 -1583.0549 -17.698286 -26.59431 -27.361321 0.86077244 -1583.0549 0 240600 -1583.0549 -1583.0549 2.3932276 -3.9699291 2.3174184 8.8321936 -1583.0549 0 240700 -1583.0549 -1583.0549 2.5078582 2.6883915 2.2961075 2.5390756 -1583.0549 0 240800 -1583.0549 -1583.0549 0.5594939 0.28828676 0.97837637 0.41181857 -1583.0549 0 240900 -1583.0549 -1583.0549 0.0098211079 0.0057841757 0.0066362302 0.017042918 -1583.0549 0 241000 -1583.0549 -1583.0549 -0.0001002861 0.00014123239 9.7403509e-05 -0.00053949421 -1583.0549 0 241040 -1583.0549 -1583.0549 0.00055171328 0.00063201171 0.00062558796 0.00039754017 -1583.0549 0 Loop time of 1.97329 on 1 procs for 778 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 = -1583.01555521 -1583.05494757 -1583.05494757 Force two-norm initial, final = 9.56931 1.12787e-06 Force max component initial, final = 9.22084 7.2927e-07 Final line search alpha, max atom move = 1 7.2927e-07 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3132 | 1.3132 | 1.3132 | 0.0 | 66.55 Neigh | 0.35894 | 0.35894 | 0.35894 | 0.0 | 18.19 Comm | 0.091477 | 0.091477 | 0.091477 | 0.0 | 4.64 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.01 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.05 Other | | 0.2084 | | | 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: 59413 ave 59413 max 59413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59413 Ave neighs/atom = 512.181 Neighbor list builds = 224 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 : 241040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241040 -1583.6979 -1583.6979 -3049.0096 576.53916 -143.89674 -9579.6714 -1583.6979 0 241100 -1583.7535 -1583.7535 210.3754 267.36261 237.78964 125.97394 -1583.7535 0 241200 -1583.7553 -1583.7553 4.8214938 83.001927 -171.6156 103.07815 -1583.7553 0 241300 -1583.7553 -1583.7553 6.3970514 6.2679232 5.4377317 7.4854993 -1583.7553 0 241400 -1583.7553 -1583.7553 3.3194929 2.0496889 3.3273737 4.5814162 -1583.7553 0 241500 -1583.7554 -1583.7554 -2.1150185 -3.9509879 3.5601326 -5.9542003 -1583.7554 0 241600 -1583.7554 -1583.7554 -0.51399105 -0.34392428 -0.79505843 -0.40299045 -1583.7554 0 241700 -1583.7554 -1583.7554 0.21080542 0.68637591 0.34063193 -0.39459158 -1583.7554 0 241800 -1583.7554 -1583.7554 -0.068081203 0.073020511 -0.1259788 -0.15128532 -1583.7554 0 241855 -1583.7554 -1583.7554 -0.010803877 -0.062812814 -0.059567528 0.089968712 -1583.7554 0 Loop time of 2.79519 on 1 procs for 815 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 = -1583.69787533 -1583.75535034 -1583.75535034 Force two-norm initial, final = 11.4627 0.000160106 Force max component initial, final = 11.0542 0.000103817 Final line search alpha, max atom move = 1 0.000103817 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8259 | 1.8259 | 1.8259 | 0.0 | 65.32 Neigh | 0.58969 | 0.58969 | 0.58969 | 0.0 | 21.10 Comm | 0.10513 | 0.10513 | 0.10513 | 0.0 | 3.76 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.01 Modify | 0.0012116 | 0.0012116 | 0.0012116 | 0.0 | 0.04 Other | | 0.273 | | | 9.77 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: 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 = 260 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241855 -1584.5121 -1584.5121 -3539.9766 547.57146 -122.59938 -11044.902 -1584.5121 0 241900 -1584.5852 -1584.5852 -240.19702 -962.82632 122.92378 119.31148 -1584.5852 0 242000 -1584.59 -1584.59 22.748966 -44.091696 -111.92057 224.25917 -1584.59 0 242100 -1584.5903 -1584.5903 -9.8795775 0.11625123 3.4755835 -33.230567 -1584.5903 0 242200 -1584.5903 -1584.5903 3.9928399 0.079092206 5.2462015 6.6532259 -1584.5903 0 242300 -1584.5903 -1584.5903 0.046038054 0.11768449 -0.0025647686 0.022994444 -1584.5903 0 242400 -1584.5903 -1584.5903 0.00078097498 5.0858032e-05 0.0017439752 0.00054809167 -1584.5903 0 242500 -1584.5903 -1584.5903 0.00062661777 -0.0004747792 0.0025896156 -0.00023498308 -1584.5903 0 242508 -1584.5903 -1584.5903 0.0012812905 0.0014785979 0.0016645539 0.00070071963 -1584.5903 0 Loop time of 2.23133 on 1 procs for 653 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 = -1584.51213801 -1584.59033826 -1584.59033826 Force two-norm initial, final = 13.2118 3.7043e-06 Force max component initial, final = 12.7398 1.91918e-06 Final line search alpha, max atom move = 1 1.91918e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.384 | 1.384 | 1.384 | 0.0 | 62.03 Neigh | 0.52432 | 0.52432 | 0.52432 | 0.0 | 23.50 Comm | 0.10357 | 0.10357 | 0.10357 | 0.0 | 4.64 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.04 Other | | 0.2182 | | | 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: 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 = 234 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242508 -1585.4595 -1585.4595 -4039.8181 390.88991 -114.12543 -12396.219 -1585.4595 0 242600 -1585.5595 -1585.5595 -75.603593 19.242709 66.155907 -312.20939 -1585.5595 0 242700 -1585.5607 -1585.5607 -8.4717363 -5.5385107 -8.1629998 -11.713698 -1585.5607 0 242800 -1585.5607 -1585.5607 -2.0102793 -5.011044 -6.8167651 5.7969713 -1585.5607 0 242900 -1585.5607 -1585.5607 -0.93596658 -1.7964633 0.042693097 -1.0541295 -1585.5607 0 243000 -1585.5607 -1585.5607 -1.2370445 -3.2119845 -0.55629195 0.057143107 -1585.5607 0 243100 -1585.5607 -1585.5607 -0.29410726 -0.63775054 1.0641108 -1.308682 -1585.5607 0 243200 -1585.5607 -1585.5607 0.20097191 -0.021632156 0.37188038 0.25266751 -1585.5607 0 243300 -1585.5607 -1585.5607 -0.0025156969 -0.03447419 0.010342511 0.016584588 -1585.5607 0 243400 -1585.5607 -1585.5607 0.00034595571 0.00045435711 0.00030459246 0.00027891755 -1585.5607 0 243488 -1585.5607 -1585.5607 5.7108559e-06 2.8894068e-05 -2.9953714e-05 1.8192214e-05 -1585.5607 0 Loop time of 3.15727 on 1 procs for 980 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 = -1585.45952601 -1585.56072701 -1585.56072701 Force two-norm initial, final = 14.8221 5.30797e-08 Force max component initial, final = 14.2916 3.45173e-08 Final line search alpha, max atom move = 1 3.45173e-08 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2308 | 2.2308 | 2.2308 | 0.0 | 70.66 Neigh | 0.51036 | 0.51036 | 0.51036 | 0.0 | 16.16 Comm | 0.10838 | 0.10838 | 0.10838 | 0.0 | 3.43 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.01 Modify | 0.0014617 | 0.0014617 | 0.0014617 | 0.0 | 0.05 Other | | 0.3059 | | | 9.69 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: 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 = 259 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243488 -1586.534 -1586.534 -4405.0356 246.74067 8.2121503 -13470.06 -1586.534 0 243500 -1586.631 -1586.631 436.36733 156.19619 620.02405 532.88174 -1586.631 0 243600 -1586.6547 -1586.6547 -79.582823 -39.013105 -35.457114 -164.27825 -1586.6547 0 243700 -1586.6563 -1586.6563 -56.154876 3.5889942 -75.892078 -96.161545 -1586.6563 0 243800 -1586.6563 -1586.6563 1.9111447 2.4634588 2.3893595 0.8806156 -1586.6563 0 243900 -1586.6563 -1586.6563 -4.3204404 1.4236763 -9.6742874 -4.7107102 -1586.6563 0 244000 -1586.6563 -1586.6563 -0.24987887 0.072716824 -0.56427952 -0.25807392 -1586.6563 0 244100 -1586.6563 -1586.6563 -0.011261913 -0.035884552 0.02591706 -0.023818246 -1586.6563 0 244200 -1586.6563 -1586.6563 0.00013146563 0.00054169992 -0.000972668 0.00082536497 -1586.6563 0 244292 -1586.6563 -1586.6563 1.3216021e-06 -5.2646442e-07 2.2504498e-06 2.240821e-06 -1586.6563 0 Loop time of 2.87482 on 1 procs for 804 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 = -1586.53399368 -1586.65630798 -1586.65630798 Force two-norm initial, final = 16.1092 5.3181e-09 Force max component initial, final = 15.5214 2.59184e-09 Final line search alpha, max atom move = 1 2.59184e-09 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9483 | 1.9483 | 1.9483 | 0.0 | 67.77 Neigh | 0.52413 | 0.52413 | 0.52413 | 0.0 | 18.23 Comm | 0.1441 | 0.1441 | 0.1441 | 0.0 | 5.01 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.01 Modify | 0.0012271 | 0.0012271 | 0.0012271 | 0.0 | 0.04 Other | | 0.2568 | | | 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 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 : 244292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244292 -1587.7097 -1587.7097 -4717.054 -137.08344 144.97603 -14159.055 -1587.7097 0 244300 -1587.8029 -1587.8029 -858.60328 -208.32121 234.68367 -2602.1723 -1587.8029 0 244400 -1587.8475 -1587.8475 -244.41484 -181.69981 -106.9601 -444.58462 -1587.8475 0 244500 -1587.8477 -1587.8477 60.361231 37.370722 13.918616 129.79435 -1587.8477 0 244600 -1587.8477 -1587.8477 8.9111452 5.4793858 -4.7342983 25.988348 -1587.8477 0 244700 -1587.8477 -1587.8477 -0.95361161 -2.493174 1.7075909 -2.0752518 -1587.8477 0 244800 -1587.8477 -1587.8477 -2.0867086 -1.5698052 -2.3295881 -2.3607324 -1587.8477 0 244900 -1587.8477 -1587.8477 0.010796413 -0.078970551 0.13102753 -0.019667738 -1587.8477 0 245000 -1587.8477 -1587.8477 9.3608035e-05 -0.00049277064 0.00085727882 -8.3684074e-05 -1587.8477 0 245100 -1587.8477 -1587.8477 -1.8407935e-05 -2.8118214e-05 -3.6095584e-06 -2.3496032e-05 -1587.8477 0 245200 -1587.8477 -1587.8477 -6.3235944e-08 -1.9061392e-07 2.5042021e-07 -2.4951412e-07 -1587.8477 0 245295 -1587.8477 -1587.8477 2.1903338e-08 -4.884077e-08 1.0997268e-07 4.5781027e-09 -1587.8477 0 Loop time of 2.42227 on 1 procs for 1003 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 = -1587.70971077 -1587.84768065 -1587.84768065 Force two-norm initial, final = 16.941 1.4198e-10 Force max component initial, final = 16.3059 1.2658e-10 Final line search alpha, max atom move = 1 1.2658e-10 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.733 | 1.733 | 1.733 | 0.0 | 71.55 Neigh | 0.35139 | 0.35139 | 0.35139 | 0.0 | 14.51 Comm | 0.10727 | 0.10727 | 0.10727 | 0.0 | 4.43 Output | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.02 Modify | 0.0014284 | 0.0014284 | 0.0014284 | 0.0 | 0.06 Other | | 0.2287 | | | 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: 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 = 268 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 : 245295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245295 -1588.9324 -1588.9324 -4796.6451 -614.84908 371.74287 -14146.829 -1588.9324 0 245300 -1589.0248 -1589.0248 -5056.7633 -4216.0415 -3655.2953 -7298.9532 -1589.0248 0 245400 -1589.0711 -1589.0711 -2.2516043 -45.17321 165.25774 -126.83934 -1589.0711 0 245500 -1589.0728 -1589.0728 2.9601689 5.4846582 3.8540394 -0.45819081 -1589.0728 0 245600 -1589.0728 -1589.0728 5.9147552 2.8505857 -5.7811204 20.6748 -1589.0728 0 245700 -1589.0728 -1589.0728 -8.0359457 -5.726136 -10.465783 -7.9159182 -1589.0728 0 245800 -1589.0728 -1589.0728 -1.2340455 0.30272114 -2.4087049 -1.5961526 -1589.0728 0 245900 -1589.0728 -1589.0728 -0.28919787 0.46634359 -0.30208604 -1.0318512 -1589.0728 0 246000 -1589.0728 -1589.0728 -0.32574891 -0.21029917 -0.34982794 -0.4171196 -1589.0728 0 246100 -1589.0728 -1589.0728 -0.024520159 -0.041616311 0.0068928533 -0.03883702 -1589.0728 0 246200 -1589.0728 -1589.0728 -0.0016694883 -0.00091765708 -0.0026719659 -0.0014188419 -1589.0728 0 246300 -1589.0728 -1589.0728 -3.9139304e-05 -5.5358177e-05 -8.7614157e-06 -5.329832e-05 -1589.0728 0 Loop time of 3.08993 on 1 procs for 1005 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 = -1588.93240682 -1589.07284455 -1589.07284455 Force two-norm initial, final = 16.9559 9.05541e-08 Force max component initial, final = 16.2823 6.36704e-08 Final line search alpha, max atom move = 1 6.36704e-08 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0474 | 2.0474 | 2.0474 | 0.0 | 66.26 Neigh | 0.52514 | 0.52514 | 0.52514 | 0.0 | 17.00 Comm | 0.15767 | 0.15767 | 0.15767 | 0.0 | 5.10 Output | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.01 Modify | 0.001647 | 0.001647 | 0.001647 | 0.0 | 0.05 Other | | 0.3576 | | | 11.57 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: 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 = 283 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 : 246300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246300 -1590.1083 -1590.1083 -4557.7405 -1242.6619 706.80693 -13137.367 -1590.1083 0 246400 -1590.2291 -1590.2291 210.60194 330.15693 260.77226 40.876639 -1590.2291 0 246500 -1590.2304 -1590.2304 -75.115244 -148.96435 -46.314 -30.067381 -1590.2304 0 246600 -1590.2305 -1590.2305 5.5718843 2.5353609 11.09892 3.0813719 -1590.2305 0 246700 -1590.2305 -1590.2305 0.67497302 0.28887618 1.884998 -0.14895508 -1590.2305 0 246800 -1590.2305 -1590.2305 0.11138377 0.27780955 0.23620668 -0.17986492 -1590.2305 0 246900 -1590.2305 -1590.2305 -0.0093289704 -0.0068833176 -0.012427033 -0.0086765609 -1590.2305 0 247000 -1590.2305 -1590.2305 1.8366814e-05 1.0262761e-05 1.0449229e-05 3.4388453e-05 -1590.2305 0 247100 -1590.2305 -1590.2305 9.3869495e-07 5.3256419e-07 1.041593e-06 1.2419277e-06 -1590.2305 0 247113 -1590.2305 -1590.2305 4.5505035e-08 4.6547468e-08 3.1337897e-08 5.862974e-08 -1590.2305 0 Loop time of 2.44742 on 1 procs for 813 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 = -1590.10831859 -1590.23046487 -1590.23046487 Force two-norm initial, final = 15.8203 1.13012e-10 Force max component initial, final = 15.1117 6.74477e-11 Final line search alpha, max atom move = 1 6.74477e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6212 | 1.6212 | 1.6212 | 0.0 | 66.24 Neigh | 0.51563 | 0.51563 | 0.51563 | 0.0 | 21.07 Comm | 0.087006 | 0.087006 | 0.087006 | 0.0 | 3.55 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.0013533 | 0.0013533 | 0.0013533 | 0.0 | 0.06 Other | | 0.222 | | | 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: 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 = 274 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 : 247113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247113 -1591.0981 -1591.0981 -3765.4167 -1900.7773 1252.0717 -10647.544 -1591.0981 0 247200 -1591.1772 -1591.1772 269.80276 -170.28116 772.29949 207.38996 -1591.1772 0 247300 -1591.1782 -1591.1782 28.920859 18.429764 29.12893 39.203884 -1591.1782 0 247400 -1591.1783 -1591.1783 -8.463863 -5.0086315 -11.145146 -9.2378117 -1591.1783 0 247500 -1591.1783 -1591.1783 8.947515 7.1184476 11.90702 7.8170771 -1591.1783 0 247600 -1591.1783 -1591.1783 -0.14417866 -0.28516675 -0.90693873 0.7595695 -1591.1783 0 247700 -1591.1783 -1591.1783 -0.065182281 -0.29605687 0.0015753123 0.098934717 -1591.1783 0 247800 -1591.1783 -1591.1783 0.093295397 -0.5128614 0.34689514 0.44585245 -1591.1783 0 247900 -1591.1783 -1591.1783 -0.13048898 -0.22542364 0.21073015 -0.37677347 -1591.1783 0 248000 -1591.1783 -1591.1783 -0.0010438802 -0.00039649166 -0.0012363849 -0.0014987639 -1591.1783 0 248100 -1591.1783 -1591.1783 -2.3653758e-05 -2.5457193e-05 -1.4991529e-05 -3.0512551e-05 -1591.1783 0 248200 -1591.1783 -1591.1783 1.6505741e-06 -2.4742177e-05 2.6503921e-05 3.1899776e-06 -1591.1783 0 248235 -1591.1783 -1591.1783 -3.9806401e-06 -4.8337136e-06 -3.9568271e-06 -3.1513796e-06 -1591.1783 0 Loop time of 3.48389 on 1 procs for 1122 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 = -1591.09812815 -1591.1783439 -1591.1783439 Force two-norm initial, final = 13.0306 8.23599e-09 Force max component initial, final = 12.2414 5.55491e-09 Final line search alpha, max atom move = 1 5.55491e-09 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4631 | 2.4631 | 2.4631 | 0.0 | 70.70 Neigh | 0.56086 | 0.56086 | 0.56086 | 0.0 | 16.10 Comm | 0.14951 | 0.14951 | 0.14951 | 0.0 | 4.29 Output | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.01 Modify | 0.0016637 | 0.0016637 | 0.0016637 | 0.0 | 0.05 Other | | 0.3083 | | | 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: 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 = 269 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248235 -1591.7413 -1591.7413 -2481.1427 -2535.2764 1872.537 -6780.6887 -1591.7413 0 248300 -1591.7722 -1591.7722 18.940428 27.021986 67.194016 -37.394717 -1591.7722 0 248400 -1591.7732 -1591.7732 -4.2940993 -6.0976165 -5.3704685 -1.4142128 -1591.7732 0 248500 -1591.7732 -1591.7732 1.395642 5.4996477 2.6646785 -3.9774001 -1591.7732 0 248600 -1591.7732 -1591.7732 2.2770369 2.2427266 2.6215912 1.966793 -1591.7732 0 248700 -1591.7732 -1591.7732 -0.34690472 -0.19869123 -0.24720102 -0.59482192 -1591.7732 0 248800 -1591.7732 -1591.7732 -0.22526752 -0.41272855 -0.024007395 -0.2390666 -1591.7732 0 248900 -1591.7732 -1591.7732 -0.011318812 -0.009783582 -0.0022675586 -0.021905297 -1591.7732 0 248947 -1591.7732 -1591.7732 3.006956e-05 -0.0048686265 -0.0048315896 0.0097904248 -1591.7732 0 Loop time of 1.86435 on 1 procs for 712 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 = -1591.74132369 -1591.77318621 -1591.77318621 Force two-norm initial, final = 8.90056 1.37591e-05 Force max component initial, final = 7.79255 1.12521e-05 Final line search alpha, max atom move = 1 1.12521e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2703 | 1.2703 | 1.2703 | 0.0 | 68.14 Neigh | 0.35584 | 0.35584 | 0.35584 | 0.0 | 19.09 Comm | 0.061626 | 0.061626 | 0.061626 | 0.0 | 3.31 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.02 Modify | 0.0011246 | 0.0011246 | 0.0011246 | 0.0 | 0.06 Other | | 0.175 | | | 9.39 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: 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 = 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 : 248947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248947 -1591.9393 -1591.9393 -822.34304 -2973.4371 2555.9291 -2049.5211 -1591.9393 0 249000 -1591.9422 -1591.9422 -4.6190377 0.64026526 -37.355569 22.858191 -1591.9422 0 249100 -1591.9424 -1591.9424 9.7301637 15.379759 12.948962 0.86177014 -1591.9424 0 249200 -1591.9424 -1591.9424 -0.72006722 -1.0386603 -0.63121032 -0.49033103 -1591.9424 0 249300 -1591.9424 -1591.9424 -0.21535755 -0.49972064 -0.91509281 0.76874079 -1591.9424 0 249400 -1591.9424 -1591.9424 0.020624367 -0.14866433 0.20129466 0.0092427724 -1591.9424 0 249500 -1591.9424 -1591.9424 -0.031440823 0.03007716 -0.10241152 -0.021988106 -1591.9424 0 249600 -1591.9424 -1591.9424 0.012457362 0.045110836 0.015203781 -0.022942531 -1591.9424 0 249700 -1591.9424 -1591.9424 -0.0009101095 -0.0041739488 -0.0016100112 0.0030536315 -1591.9424 0 249800 -1591.9424 -1591.9424 -8.9301723e-05 -8.5281678e-05 -0.00022027739 3.7653898e-05 -1591.9424 0 249900 -1591.9424 -1591.9424 -2.4906516e-08 1.5614184e-08 6.8426362e-08 -1.5876009e-07 -1591.9424 0 249998 -1591.9424 -1591.9424 2.2146359e-08 2.1596576e-08 2.5926732e-08 1.8915767e-08 -1591.9424 0 Loop time of 2.14656 on 1 procs for 1051 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 = -1591.93926645 -1591.942362 -1591.942362 Force two-norm initial, final = 5.12628 5.06576e-11 Force max component initial, final = 3.4163 2.97802e-11 Final line search alpha, max atom move = 1 2.97802e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7075 | 1.7075 | 1.7075 | 0.0 | 79.54 Neigh | 0.16672 | 0.16672 | 0.16672 | 0.0 | 7.77 Comm | 0.076133 | 0.076133 | 0.076133 | 0.0 | 3.55 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.01 Modify | 0.0014491 | 0.0014491 | 0.0014491 | 0.0 | 0.07 Other | | 0.1945 | | | 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: 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 = 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 : 249998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249998 -1591.7188 -1591.7188 924.29641 -2976.367 3024.3753 2724.881 -1591.7188 0 250000 -1591.7197 -1591.7197 -3.1941793 453.18823 -73.428148 -389.34262 -1591.7197 0 250100 -1591.7242 -1591.7242 -18.73893 57.749828 -49.793609 -64.17301 -1591.7242 0 250200 -1591.7243 -1591.7243 1.6064815 1.2827113 2.6554751 0.88125808 -1591.7243 0 250300 -1591.7243 -1591.7243 -0.37270207 -0.49962337 1.5247418 -2.1432246 -1591.7243 0 250400 -1591.7243 -1591.7243 0.04394566 0.00023284475 0.048257188 0.083346948 -1591.7243 0 250500 -1591.7243 -1591.7243 0.018782022 -0.0020372686 -0.040255864 0.098639199 -1591.7243 0 250600 -1591.7243 -1591.7243 0.019281788 0.041103542 -0.04824971 0.064991533 -1591.7243 0 250700 -1591.7243 -1591.7243 0.0048552999 0.0059514597 0.0058474566 0.0027669834 -1591.7243 0 250755 -1591.7243 -1591.7243 1.165377e-05 -3.1056099e-05 3.0900591e-05 3.5116818e-05 -1591.7243 0 Loop time of 1.84771 on 1 procs for 757 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 = -1591.71875849 -1591.72425254 -1591.72425254 Force two-norm initial, final = 5.87089 1.20999e-06 Force max component initial, final = 3.47455 2.17885e-07 Final line search alpha, max atom move = 1 2.17885e-07 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.305 | 1.305 | 1.305 | 0.0 | 70.63 Neigh | 0.28995 | 0.28995 | 0.28995 | 0.0 | 15.69 Comm | 0.086347 | 0.086347 | 0.086347 | 0.0 | 4.67 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.02 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.06 Other | | 0.165 | | | 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: 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 = 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 : 250755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250755 -1591.1691 -1591.1691 2438.0767 479.72333 143.19443 6691.3125 -1591.1691 0 250800 -1591.1949 -1591.1949 -83.450928 -105.18528 -39.44385 -105.72366 -1591.1949 0 250900 -1591.1958 -1591.1958 1.415337 -18.074662 4.4686206 17.852052 -1591.1958 0 251000 -1591.1958 -1591.1958 -3.801465 1.1112662 -3.9659544 -8.5497069 -1591.1958 0 251100 -1591.1958 -1591.1958 6.5023203 9.0454734 -5.3697302 15.831218 -1591.1958 0 251200 -1591.1958 -1591.1958 1.2922299 1.9502998 0.29021797 1.636172 -1591.1958 0 251300 -1591.1958 -1591.1958 -0.068545692 0.16926287 -0.32656372 -0.048336226 -1591.1958 0 251400 -1591.1958 -1591.1958 0.060437966 1.5288089 -0.68124787 -0.66624716 -1591.1958 0 251500 -1591.1958 -1591.1958 0.14738887 0.034448883 0.14456151 0.26315622 -1591.1958 0 251548 -1591.1958 -1591.1958 0.15243097 0.17793343 0.11778668 0.16157281 -1591.1958 0 Loop time of 2.15807 on 1 procs for 793 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 = -1591.16905882 -1591.19581296 -1591.19581296 Force two-norm initial, final = 8.04015 0.000380156 Force max component initial, final = 7.68797 0.000204485 Final line search alpha, max atom move = 1 0.000204485 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6697 | 1.6697 | 1.6697 | 0.0 | 77.37 Neigh | 0.22564 | 0.22564 | 0.22564 | 0.0 | 10.46 Comm | 0.081806 | 0.081806 | 0.081806 | 0.0 | 3.79 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.06 Other | | 0.1795 | | | 8.32 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: 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 = 136 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 : 251548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251548 -1590.5968 -1590.5968 2566.8123 -2488.873 2848.1952 7341.1147 -1590.5968 0 251600 -1590.628 -1590.628 730.9409 744.63652 977.57152 470.61464 -1590.628 0 251700 -1590.6293 -1590.6293 -6.8859313 -18.579491 -3.6817767 1.6034743 -1590.6293 0 251800 -1590.6293 -1590.6293 -2.6980986 2.7816353 -7.0815259 -3.7944051 -1590.6293 0 251900 -1590.6293 -1590.6293 3.0909747 1.9163784 2.836378 4.5201677 -1590.6293 0 252000 -1590.6293 -1590.6293 -0.11102443 -0.64943629 1.3998364 -1.0834734 -1590.6293 0 252100 -1590.6293 -1590.6293 0.095271042 0.087299283 -0.65588167 0.85439552 -1590.6293 0 252200 -1590.6293 -1590.6293 0.051152304 0.016458559 -0.1622884 0.29928675 -1590.6293 0 252270 -1590.6293 -1590.6293 -0.0064480627 0.099406272 -0.13039771 0.011647251 -1590.6293 0 Loop time of 2.4111 on 1 procs for 722 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 = -1590.59683405 -1590.62934867 -1590.62934867 Force two-norm initial, final = 9.81623 0.000189535 Force max component initial, final = 8.43644 0.00014987 Final line search alpha, max atom move = 1 0.00014987 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6349 | 1.6349 | 1.6349 | 0.0 | 67.81 Neigh | 0.50463 | 0.50463 | 0.50463 | 0.0 | 20.93 Comm | 0.10384 | 0.10384 | 0.10384 | 0.0 | 4.31 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 0.05 Other | | 0.1664 | | | 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: 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 = 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 : 252270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252270 -1589.9292 -1589.9292 2978.051 -2271.3352 2655.0752 8550.4131 -1589.9292 0 252300 -1589.9691 -1589.9691 -878.93768 -862.6105 -1401.6949 -372.50768 -1589.9691 0 252400 -1589.9726 -1589.9726 -19.292789 -55.25484 -9.1096736 6.4861468 -1589.9726 0 252500 -1589.9726 -1589.9726 -16.850532 -24.484282 -20.042231 -6.0250824 -1589.9726 0 252600 -1589.9726 -1589.9726 -0.70848404 -2.3261356 -0.24869408 0.4493776 -1589.9726 0 252700 -1589.9726 -1589.9726 0.080027165 0.74183347 -0.40023282 -0.10151916 -1589.9726 0 252800 -1589.9726 -1589.9726 -0.0099306447 -0.00033105377 -0.015441386 -0.014019495 -1589.9726 0 252900 -1589.9726 -1589.9726 -1.5867414e-05 0.0016594279 -0.007255305 0.0055482748 -1589.9726 0 253000 -1589.9726 -1589.9726 1.3524177e-05 2.7385022e-06 4.4953514e-06 3.3338679e-05 -1589.9726 0 253076 -1589.9726 -1589.9726 3.2566428e-08 2.1836345e-08 -9.1691444e-08 1.6755438e-07 -1589.9726 0 Loop time of 1.77216 on 1 procs for 806 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 = -1589.92924192 -1589.97262407 -1589.97262407 Force two-norm initial, final = 11.0147 2.41946e-10 Force max component initial, final = 9.82854 1.92589e-10 Final line search alpha, max atom move = 1 1.92589e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3249 | 1.3249 | 1.3249 | 0.0 | 74.76 Neigh | 0.21587 | 0.21587 | 0.21587 | 0.0 | 12.18 Comm | 0.07118 | 0.07118 | 0.07118 | 0.0 | 4.02 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.02 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.06 Other | | 0.1588 | | | 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: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 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 : 253076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253076 -1589.2822 -1589.2822 3016.519 -1915.9429 2323.1403 8642.3596 -1589.2822 0 253100 -1589.3203 -1589.3203 126.54259 327.85688 -231.8002 283.5711 -1589.3203 0 253200 -1589.3246 -1589.3246 24.545391 583.3442 -272.60148 -237.10655 -1589.3246 0 253300 -1589.3248 -1589.3248 1.0681181 3.2825584 0.67988432 -0.75808843 -1589.3248 0 253400 -1589.3248 -1589.3248 -2.3273363 -4.0736527 1.9702994 -4.8786556 -1589.3248 0 253500 -1589.3248 -1589.3248 0.48946393 2.4314668 2.4909591 -3.4540341 -1589.3248 0 253600 -1589.3248 -1589.3248 -0.015793396 0.026945467 -0.075164703 0.00083904715 -1589.3248 0 253700 -1589.3248 -1589.3248 -0.001067941 0.0021777413 -0.00051811563 -0.0048634488 -1589.3248 0 253800 -1589.3248 -1589.3248 2.5645002e-05 5.969147e-05 8.1317739e-05 -6.4074204e-05 -1589.3248 0 253893 -1589.3248 -1589.3248 1.094889e-06 1.245723e-06 6.981435e-07 1.3408005e-06 -1589.3248 0 Loop time of 1.90998 on 1 procs for 817 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 = -1589.28220346 -1589.32480643 -1589.32480643 Force two-norm initial, final = 10.9164 2.27149e-09 Force max component initial, final = 9.93708 1.54159e-09 Final line search alpha, max atom move = 1 1.54159e-09 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4364 | 1.4364 | 1.4364 | 0.0 | 75.21 Neigh | 0.25636 | 0.25636 | 0.25636 | 0.0 | 13.42 Comm | 0.077271 | 0.077271 | 0.077271 | 0.0 | 4.05 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.06 Other | | 0.1385 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 217 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253893 -1588.7136 -1588.7136 2700.8501 -1537.1725 1946.2943 7693.4285 -1588.7136 0 253900 -1588.7364 -1588.7364 621.63156 475.13404 611.35432 778.40631 -1588.7364 0 254000 -1588.7473 -1588.7473 -14.484233 -36.132219 1.6929343 -9.0134142 -1588.7473 0 254100 -1588.7475 -1588.7475 -4.8756783 -26.546389 41.097611 -29.178257 -1588.7475 0 254200 -1588.7475 -1588.7475 2.2427613 2.8456085 2.1953781 1.6872974 -1588.7475 0 254300 -1588.7475 -1588.7475 0.20347351 -0.18405978 -0.48990822 1.2843885 -1588.7475 0 254400 -1588.7475 -1588.7475 0.0042318008 -0.089924508 0.037907314 0.064712596 -1588.7475 0 254500 -1588.7475 -1588.7475 -0.001917145 0.014858166 -0.0053018438 -0.015307757 -1588.7475 0 254600 -1588.7475 -1588.7475 0.0014458864 0.02557605 0.00027826062 -0.021516652 -1588.7475 0 254700 -1588.7475 -1588.7475 6.5152713e-06 0.00019449856 -0.00014917866 -2.577409e-05 -1588.7475 0 254760 -1588.7475 -1588.7475 3.249291e-07 8.0116239e-07 -3.0530174e-08 2.041551e-07 -1588.7475 0 Loop time of 3.11525 on 1 procs for 867 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 = -1588.71357563 -1588.74753063 -1588.74753063 Force two-norm initial, final = 9.649 1.011e-08 Force max component initial, final = 8.84855 2.9176e-09 Final line search alpha, max atom move = 1 2.9176e-09 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2076 | 2.2076 | 2.2076 | 0.0 | 70.86 Neigh | 0.49344 | 0.49344 | 0.49344 | 0.0 | 15.84 Comm | 0.1153 | 0.1153 | 0.1153 | 0.0 | 3.70 Output | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.01 Modify | 0.0014067 | 0.0014067 | 0.0014067 | 0.0 | 0.05 Other | | 0.2971 | | | 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: 59588 ave 59588 max 59588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59588 Ave neighs/atom = 513.69 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 : 254760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254760 -1588.2526 -1588.2526 2254.2534 -1132.1324 1535.1722 6359.7203 -1588.2526 0 254800 -1588.2746 -1588.2746 29.956243 486.43709 -170.64013 -225.92824 -1588.2746 0 254900 -1588.2755 -1588.2755 -24.169411 -20.567473 -112.42486 60.484103 -1588.2755 0 255000 -1588.2755 -1588.2755 -3.0699476 3.6395586 -6.4144196 -6.4349819 -1588.2755 0 255100 -1588.2755 -1588.2755 -0.26005838 0.47276966 0.049345055 -1.3022898 -1588.2755 0 255200 -1588.2755 -1588.2755 -0.13513831 0.23938757 -0.022222084 -0.62258041 -1588.2755 0 255300 -1588.2755 -1588.2755 -0.16514214 -0.11784684 0.2135355 -0.59111507 -1588.2755 0 255400 -1588.2755 -1588.2755 -0.27545523 0.097594965 -0.48652694 -0.43743371 -1588.2755 0 255500 -1588.2755 -1588.2755 0.028251154 0.3644113 -0.68532218 0.40566434 -1588.2755 0 255600 -1588.2755 -1588.2755 0.045758086 0.052800089 0.0046094648 0.079864704 -1588.2755 0 255700 -1588.2755 -1588.2755 0.00022472761 0.00050402473 0.0014333004 -0.0012631423 -1588.2755 0 255724 -1588.2755 -1588.2755 -8.0093998e-06 -2.1091493e-05 -1.3503072e-05 1.0566366e-05 -1588.2755 0 Loop time of 2.51141 on 1 procs for 964 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 = -1588.25257306 -1588.27554514 -1588.27554514 Force two-norm initial, final = 7.92245 7.23303e-08 Force max component initial, final = 7.31655 2.42716e-08 Final line search alpha, max atom move = 1 2.42716e-08 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8719 | 1.8719 | 1.8719 | 0.0 | 74.54 Neigh | 0.30472 | 0.30472 | 0.30472 | 0.0 | 12.13 Comm | 0.095828 | 0.095828 | 0.095828 | 0.0 | 3.82 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.02 Modify | 0.0054245 | 0.0054245 | 0.0054245 | 0.0 | 0.22 Other | | 0.2332 | | | 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: 59636 ave 59636 max 59636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59636 Ave neighs/atom = 514.103 Neighbor list builds = 169 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 : 255724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255724 -1587.9153 -1587.9153 1626.2188 -862.15638 1091.7057 4649.1072 -1587.9153 0 255800 -1587.9274 -1587.9274 -12.802783 -22.251123 -35.04633 18.889103 -1587.9274 0 255900 -1587.9278 -1587.9278 8.1565685 14.59013 2.0412968 7.8382788 -1587.9278 0 256000 -1587.9278 -1587.9278 1.0267523 2.2411897 2.4828844 -1.6438173 -1587.9278 0 256100 -1587.9278 -1587.9278 -5.6085037 -6.1085869 -2.5177654 -8.1991586 -1587.9278 0 256200 -1587.9278 -1587.9278 -0.056536609 -0.055465313 0.19841017 -0.31255468 -1587.9278 0 256300 -1587.9278 -1587.9278 0.040367477 0.039018277 0.11095187 -0.028867721 -1587.9278 0 256400 -1587.9278 -1587.9278 0.0022332976 0.0031067102 0.0034541567 0.00013902603 -1587.9278 0 256500 -1587.9278 -1587.9278 -4.9410018e-05 -1.7991746e-05 -8.2406569e-05 -4.7831739e-05 -1587.9278 0 256546 -1587.9278 -1587.9278 -2.1621225e-08 4.1287124e-08 -5.8346844e-08 -4.7803957e-08 -1587.9278 0 Loop time of 2.93837 on 1 procs for 822 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 = -1587.91529676 -1587.9277861 -1587.9277861 Force two-norm initial, final = 5.79187 1.39146e-10 Force max component initial, final = 5.34979 6.71504e-11 Final line search alpha, max atom move = 1 6.71504e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9984 | 1.9984 | 1.9984 | 0.0 | 68.01 Neigh | 0.44603 | 0.44603 | 0.44603 | 0.0 | 15.18 Comm | 0.13948 | 0.13948 | 0.13948 | 0.0 | 4.75 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.01 Modify | 0.001476 | 0.001476 | 0.001476 | 0.0 | 0.05 Other | | 0.3526 | | | 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: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 161 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256546 -1587.7077 -1587.7077 983.93245 -541.77704 634.00501 2859.5694 -1587.7077 0 256600 -1587.7123 -1587.7123 -58.831474 -83.055294 -77.778997 -15.66013 -1587.7123 0 256700 -1587.7125 -1587.7125 -0.53878094 18.049136 -15.988153 -3.6773263 -1587.7125 0 256800 -1587.7125 -1587.7125 0.93967688 -0.27310201 1.5053164 1.5868162 -1587.7125 0 256900 -1587.7125 -1587.7125 -2.5356645 -1.8364562 -2.6357926 -3.1347447 -1587.7125 0 257000 -1587.7125 -1587.7125 0.0058128034 0.0023206798 0.0042177051 0.010900025 -1587.7125 0 257100 -1587.7125 -1587.7125 -0.017520035 -0.028004094 -0.012777043 -0.011778967 -1587.7125 0 257167 -1587.7125 -1587.7125 2.4138933e-05 0.00015441102 0.0030326924 -0.0031146866 -1587.7125 0 Loop time of 1.66168 on 1 procs for 621 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 = -1587.70770048 -1587.71249832 -1587.71249832 Force two-norm initial, final = 3.55589 5.05256e-06 Force max component initial, final = 3.2911 3.58468e-06 Final line search alpha, max atom move = 1 3.58468e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2333 | 1.2333 | 1.2333 | 0.0 | 74.22 Neigh | 0.19295 | 0.19295 | 0.19295 | 0.0 | 11.61 Comm | 0.080005 | 0.080005 | 0.080005 | 0.0 | 4.81 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.02 Modify | 0.0012782 | 0.0012782 | 0.0012782 | 0.0 | 0.08 Other | | 0.1538 | | | 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: 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 = 145 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 : 257167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257167 -1587.6327 -1587.6327 366.53441 -190.1783 234.20281 1055.5787 -1587.6327 0 257200 -1587.6333 -1587.6333 -84.972326 -6.4654847 -146.22912 -102.22237 -1587.6333 0 257300 -1587.6334 -1587.6334 -4.4848098 13.915192 0.4571871 -27.826809 -1587.6334 0 257400 -1587.6334 -1587.6334 0.59045068 -0.20917187 3.1049053 -1.1243814 -1587.6334 0 257500 -1587.6334 -1587.6334 0.42703253 0.043634949 0.59898986 0.6384728 -1587.6334 0 257524 -1587.6334 -1587.6334 -0.26754306 -0.5000509 -0.088263126 -0.21431516 -1587.6334 0 Loop time of 0.925119 on 1 procs for 357 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 = -1587.63271432 -1587.63338104 -1587.63338104 Force two-norm initial, final = 1.311 0.000639085 Force max component initial, final = 1.215 0.000575599 Final line search alpha, max atom move = 1 0.000575599 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68938 | 0.68938 | 0.68938 | 0.0 | 74.52 Neigh | 0.11926 | 0.11926 | 0.11926 | 0.0 | 12.89 Comm | 0.032238 | 0.032238 | 0.032238 | 0.0 | 3.48 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.06 Other | | 0.08349 | | | 9.02 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: 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 = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257524 -1587.6901 -1587.6901 -286.01808 90.278216 -172.43618 -775.89628 -1587.6901 0 257600 -1587.6905 -1587.6905 7.5712786 30.767301 8.1157756 -16.16924 -1587.6905 0 257700 -1587.6905 -1587.6905 0.15002075 -0.071660181 0.17334191 0.34838052 -1587.6905 0 257800 -1587.6905 -1587.6905 0.01889665 0.011896358 0.040619802 0.0041737883 -1587.6905 0 257900 -1587.6905 -1587.6905 0.0073728044 -0.0085622258 -0.018453941 0.04913458 -1587.6905 0 258000 -1587.6905 -1587.6905 1.9119722e-05 2.1019639e-05 1.6339493e-05 2.0000036e-05 -1587.6905 0 258100 -1587.6905 -1587.6905 -9.0070284e-10 -3.206105e-09 -4.7387924e-08 4.7891921e-08 -1587.6905 0 258118 -1587.6905 -1587.6905 6.4549284e-08 6.2355214e-08 1.3089244e-07 4.001957e-10 -1587.6905 0 Loop time of 1.54398 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 = -1587.69014626 -1587.69047723 -1587.69047723 Force two-norm initial, final = 0.951184 1.99894e-10 Force max component initial, final = 0.893114 1.50663e-10 Final line search alpha, max atom move = 1 1.50663e-10 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1206 | 1.1206 | 1.1206 | 0.0 | 72.58 Neigh | 0.18801 | 0.18801 | 0.18801 | 0.0 | 12.18 Comm | 0.094402 | 0.094402 | 0.094402 | 0.0 | 6.11 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.02 Modify | 0.014308 | 0.014308 | 0.014308 | 0.0 | 0.93 Other | | 0.1263 | | | 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: 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 = 104 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258118 -1587.8804 -1587.8804 -785.56328 492.44416 -457.27585 -2391.8582 -1587.8804 0 258200 -1587.8839 -1587.8839 -39.229817 16.859394 -106.42363 -28.125211 -1587.8839 0 258300 -1587.884 -1587.884 4.650313 18.824071 -15.196237 10.323105 -1587.884 0 258400 -1587.884 -1587.884 -2.2504124 -4.7563327 -0.4082074 -1.586697 -1587.884 0 258500 -1587.884 -1587.884 -0.54880727 -1.5905489 -0.14498325 0.089110394 -1587.884 0 258595 -1587.884 -1587.884 0.016206519 0.02190761 0.0019047554 0.024807192 -1587.884 0 Loop time of 1.84961 on 1 procs for 477 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 = -1587.88041961 -1587.88402415 -1587.88402415 Force two-norm initial, final = 2.96952 5.75862e-05 Force max component initial, final = 2.75312 2.85544e-05 Final line search alpha, max atom move = 1 2.85544e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2919 | 1.2919 | 1.2919 | 0.0 | 69.85 Neigh | 0.33662 | 0.33662 | 0.33662 | 0.0 | 18.20 Comm | 0.080169 | 0.080169 | 0.080169 | 0.0 | 4.33 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.04 Other | | 0.14 | | | 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: 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 = 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 : 258595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258595 -1588.2015 -1588.2015 -1443.575 781.94644 -985.30185 -4127.3695 -1588.2015 0 258600 -1588.2085 -1588.2085 355.47769 1817.6105 255.31265 -1006.4901 -1588.2085 0 258700 -1588.212 -1588.212 9.6417826 16.475332 -1.1070258 13.557042 -1588.212 0 258800 -1588.212 -1588.212 7.2763772 13.420439 20.036639 -11.627947 -1588.212 0 258900 -1588.212 -1588.212 1.8291199 2.7154752 2.2756502 0.49623439 -1588.212 0 259000 -1588.212 -1588.212 0.75784197 0.98295049 0.67773259 0.61284281 -1588.212 0 259100 -1588.212 -1588.212 -0.12052174 0.19361821 -0.51293085 -0.042252594 -1588.212 0 259149 -1588.212 -1588.212 -0.14049466 -0.11507795 -0.3624212 0.05601517 -1588.212 0 Loop time of 1.94464 on 1 procs for 554 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 = -1588.2015455 -1588.21202103 -1588.21202103 Force two-norm initial, final = 5.14418 0.000470277 Force max component initial, final = 4.75034 0.000417067 Final line search alpha, max atom move = 1 0.000417067 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4395 | 1.4395 | 1.4395 | 0.0 | 74.03 Neigh | 0.21767 | 0.21767 | 0.21767 | 0.0 | 11.19 Comm | 0.066628 | 0.066628 | 0.066628 | 0.0 | 3.43 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.02 Modify | 0.013119 | 0.013119 | 0.013119 | 0.0 | 0.67 Other | | 0.2073 | | | 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: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 156 Dangerous builds = 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 : 259149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259149 -1588.6459 -1588.6459 -1935.3824 1038.8517 -1294.2019 -5550.7969 -1588.6459 0 259200 -1588.6642 -1588.6642 449.08032 84.316305 718.24572 544.67894 -1588.6642 0 259300 -1588.6655 -1588.6655 -14.623601 -44.302103 24.769811 -24.338512 -1588.6655 0 259400 -1588.6655 -1588.6655 2.3577212 1.9534844 3.4779392 1.64174 -1588.6655 0 259500 -1588.6655 -1588.6655 -0.44406124 -0.41166013 -0.37715844 -0.54336515 -1588.6655 0 259600 -1588.6655 -1588.6655 -0.24162283 -0.65577537 -0.58568439 0.51659128 -1588.6655 0 259700 -1588.6655 -1588.6655 -0.047084773 -0.026499023 -0.074724468 -0.040030827 -1588.6655 0 259784 -1588.6655 -1588.6655 -0.0037848279 -0.013539421 0.017478568 -0.015293631 -1588.6655 0 Loop time of 1.69457 on 1 procs for 635 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 = -1588.64585386 -1588.66549305 -1588.66549305 Force two-norm initial, final = 6.9142 3.14157e-05 Force max component initial, final = 6.3876 2.01098e-05 Final line search alpha, max atom move = 1 2.01098e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2172 | 1.2172 | 1.2172 | 0.0 | 71.83 Neigh | 0.2276 | 0.2276 | 0.2276 | 0.0 | 13.43 Comm | 0.073455 | 0.073455 | 0.073455 | 0.0 | 4.33 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.02 Modify | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 0.07 Other | | 0.1748 | | | 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: 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 = 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 : 259784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259784 -1589.1984 -1589.1984 -2362.711 1337.3888 -1659.0234 -6766.4984 -1589.1984 0 259800 -1589.224 -1589.224 10.127978 5.8650322 263.71037 -239.19147 -1589.224 0 259900 -1589.2282 -1589.2282 111.78957 187.66329 -3.1029081 150.80834 -1589.2282 0 260000 -1589.2283 -1589.2283 7.126504 -20.945594 11.903969 30.421137 -1589.2283 0 260100 -1589.2283 -1589.2283 -9.528549 -20.832242 0.97809975 -8.7315044 -1589.2283 0 260200 -1589.2283 -1589.2283 -0.12965711 -0.2418098 -0.084183603 -0.062977936 -1589.2283 0 260300 -1589.2283 -1589.2283 -0.46921275 -0.82240692 -1.0983765 0.51314516 -1589.2283 0 260365 -1589.2283 -1589.2283 0.0090139684 0.030147066 0.0021115553 -0.0052167162 -1589.2283 0 Loop time of 1.31885 on 1 procs for 581 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 = -1589.19842299 -1589.22829309 -1589.22829309 Force two-norm initial, final = 8.46576 4.51045e-05 Force max component initial, final = 7.78491 3.46726e-05 Final line search alpha, max atom move = 1 3.46726e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84327 | 0.84327 | 0.84327 | 0.0 | 63.94 Neigh | 0.2783 | 0.2783 | 0.2783 | 0.0 | 21.10 Comm | 0.070305 | 0.070305 | 0.070305 | 0.0 | 5.33 Output | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.04 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.09 Other | | 0.1253 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 240 Dangerous builds = 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 : 260365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260365 -1589.832 -1589.832 -2662.0984 1607.5279 -2012.8036 -7581.0195 -1589.832 0 260400 -1589.8682 -1589.8682 127.8139 1213.5344 -38.471449 -791.6213 -1589.8682 0 260500 -1589.8703 -1589.8703 246.21463 4.2679885 336.69326 397.68263 -1589.8703 0 260600 -1589.8705 -1589.8705 -1.7401516 -12.955693 -9.1595445 16.894783 -1589.8705 0 260700 -1589.8705 -1589.8705 -2.2901419 -2.91963 -5.2583018 1.3075061 -1589.8705 0 260800 -1589.8705 -1589.8705 0.75917549 -0.72560921 2.3584288 0.64470687 -1589.8705 0 260900 -1589.8705 -1589.8705 -0.38819866 -0.00026417299 -1.322498 0.15816624 -1589.8705 0 261000 -1589.8705 -1589.8705 0.085051368 0.077720036 0.12161014 0.055823928 -1589.8705 0 261100 -1589.8705 -1589.8705 -0.00086298828 -0.0037625619 0.0021873237 -0.0010137267 -1589.8705 0 261200 -1589.8705 -1589.8705 -5.877548e-06 -2.8656527e-06 1.3503546e-05 -2.8270537e-05 -1589.8705 0 261211 -1589.8705 -1589.8705 5.9145822e-08 1.7726795e-07 -1.3598363e-07 1.3615315e-07 -1589.8705 0 Loop time of 3.48862 on 1 procs for 846 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 = -1589.83199683 -1589.87048237 -1589.87048237 Force two-norm initial, final = 9.55253 1.16406e-09 Force max component initial, final = 8.71973 2.90446e-10 Final line search alpha, max atom move = 1 2.90446e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4056 | 2.4056 | 2.4056 | 0.0 | 68.96 Neigh | 0.55584 | 0.55584 | 0.55584 | 0.0 | 15.93 Comm | 0.16095 | 0.16095 | 0.16095 | 0.0 | 4.61 Output | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.01 Modify | 0.014295 | 0.014295 | 0.014295 | 0.0 | 0.41 Other | | 0.3515 | | | 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: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 244 Dangerous builds = 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 : 261211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261211 -1590.4942 -1590.4942 -2708.6031 1932.0957 -2314.0414 -7743.8638 -1590.4942 0 261300 -1590.5343 -1590.5343 -61.479085 -36.148522 -55.009213 -93.279521 -1590.5343 0 261400 -1590.5349 -1590.5349 14.481869 -1.079029 15.061429 29.463207 -1590.5349 0 261500 -1590.5349 -1590.5349 -13.805173 -7.2582087 -19.390933 -14.766378 -1590.5349 0 261600 -1590.5349 -1590.5349 0.67717076 -0.77989149 1.57297 1.2384337 -1590.5349 0 261700 -1590.5349 -1590.5349 0.016821627 -0.13348049 -0.03696186 0.22090723 -1590.5349 0 261800 -1590.5349 -1590.5349 0.00072677751 0.080673903 -0.086168797 0.0076752266 -1590.5349 0 261900 -1590.5349 -1590.5349 0.00077317636 0.002445402 -3.4446468e-05 -9.1426504e-05 -1590.5349 0 262000 -1590.5349 -1590.5349 2.0058029e-06 2.7484142e-06 9.1496764e-08 3.1774977e-06 -1590.5349 0 262042 -1590.5349 -1590.5349 4.3254938e-07 3.5534533e-07 5.0881006e-07 4.3349276e-07 -1590.5349 0 Loop time of 2.64047 on 1 procs for 831 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 = -1590.49424376 -1590.53486897 -1590.53486897 Force two-norm initial, final = 9.90631 8.82466e-10 Force max component initial, final = 8.90444 5.84953e-10 Final line search alpha, max atom move = 1 5.84953e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8481 | 1.8481 | 1.8481 | 0.0 | 69.99 Neigh | 0.44903 | 0.44903 | 0.44903 | 0.0 | 17.01 Comm | 0.10758 | 0.10758 | 0.10758 | 0.0 | 4.07 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.01 Modify | 0.0014346 | 0.0014346 | 0.0014346 | 0.0 | 0.05 Other | | 0.234 | | | 8.86 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: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 226 Dangerous builds = 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 : 262042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262042 -1591.0963 -1591.0963 -2395.5476 2228.2325 -2511.1753 -6903.7 -1591.0963 0 262100 -1591.1276 -1591.1276 59.953263 108.23039 133.66696 -62.037554 -1591.1276 0 262200 -1591.1292 -1591.1292 4.6920613 21.881884 -6.1128526 -1.692848 -1591.1292 0 262300 -1591.1292 -1591.1292 -2.5134411 -7.354086 6.9730751 -7.1593124 -1591.1292 0 262400 -1591.1292 -1591.1292 -0.25823744 -0.24620212 -0.27299288 -0.2555173 -1591.1292 0 262500 -1591.1292 -1591.1292 -0.19321283 -0.10958245 -0.338309 -0.13174706 -1591.1292 0 262600 -1591.1292 -1591.1292 -0.075091921 -0.060429331 -0.081286286 -0.083560146 -1591.1292 0 262602 -1591.1292 -1591.1292 0.016915984 0.16745151 0.074997168 -0.19170072 -1591.1292 0 Loop time of 2.28669 on 1 procs for 560 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 = -1591.09629394 -1591.12924948 -1591.12924948 Force two-norm initial, final = 9.1323 0.000315951 Force max component initial, final = 7.93608 0.000220382 Final line search alpha, max atom move = 1 0.000220382 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3896 | 1.3896 | 1.3896 | 0.0 | 60.77 Neigh | 0.46906 | 0.46906 | 0.46906 | 0.0 | 20.51 Comm | 0.14015 | 0.14015 | 0.14015 | 0.0 | 6.13 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.01 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.04 Other | | 0.2867 | | | 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: 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 = 180 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262602 -1591.5101 -1591.5101 -1569.6827 2445.4695 -2588.2779 -4566.2396 -1591.5101 0 262700 -1591.5251 -1591.5251 75.280847 -10.61447 108.13359 128.32342 -1591.5251 0 262800 -1591.5252 -1591.5252 35.528619 39.614327 4.8272884 62.144242 -1591.5252 0 262900 -1591.5252 -1591.5252 -5.2853679 1.4281421 -9.2492899 -8.034956 -1591.5252 0 263000 -1591.5252 -1591.5252 -0.80118043 -1.252646 -0.40279018 -0.74810508 -1591.5252 0 263100 -1591.5252 -1591.5252 1.4131274 0.46620958 3.3535819 0.41959072 -1591.5252 0 263200 -1591.5252 -1591.5252 0.031723215 0.068376848 -0.29044945 0.31724225 -1591.5252 0 263300 -1591.5252 -1591.5252 0.010523884 0.027913858 0.09124196 -0.087584166 -1591.5252 0 263310 -1591.5252 -1591.5252 0.013765907 0.026921185 0.052061523 -0.037684986 -1591.5252 0 Loop time of 2.58886 on 1 procs for 708 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 = -1591.51010228 -1591.52522715 -1591.52522715 Force two-norm initial, final = 6.84475 8.23144e-05 Force max component initial, final = 5.24775 5.9832e-05 Final line search alpha, max atom move = 1 5.9832e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8122 | 1.8122 | 1.8122 | 0.0 | 70.00 Neigh | 0.44776 | 0.44776 | 0.44776 | 0.0 | 17.30 Comm | 0.099478 | 0.099478 | 0.099478 | 0.0 | 3.84 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.01 Modify | 0.0013783 | 0.0013783 | 0.0013783 | 0.0 | 0.05 Other | | 0.2277 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 196 Dangerous builds = 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 : 263310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263310 -1591.584 -1591.584 -215.32622 2585.7827 -2427.8187 -803.94268 -1591.584 0 263400 -1591.585 -1591.585 16.216855 67.480026 18.115775 -36.945238 -1591.585 0 263500 -1591.585 -1591.585 -0.6215935 -1.4436817 -0.11266825 -0.30843057 -1591.585 0 263600 -1591.585 -1591.585 0.55214424 0.90547558 -0.5675753 1.3185324 -1591.585 0 263700 -1591.585 -1591.585 -0.21350735 0.19596341 0.6768669 -1.5133524 -1591.585 0 263800 -1591.585 -1591.585 0.011715098 -0.089262384 -0.23376898 0.35817666 -1591.585 0 263900 -1591.585 -1591.585 -0.48104569 -0.28712542 -0.52150549 -0.63450616 -1591.585 0 264000 -1591.585 -1591.585 -0.019967343 -0.0043129051 0.068360865 -0.12394999 -1591.585 0 264100 -1591.585 -1591.585 -0.01509241 -0.0080695643 -0.062359145 0.02515148 -1591.585 0 264200 -1591.585 -1591.585 -0.00052277894 -0.0044427108 0.0037784639 -0.00090408987 -1591.585 0 264300 -1591.585 -1591.585 -5.3532933e-05 0.00044200285 -0.00032604312 -0.00027655853 -1591.585 0 264400 -1591.585 -1591.585 -0.00011119703 -0.00014903626 -0.00014344571 -4.1109117e-05 -1591.585 0 264456 -1591.585 -1591.585 1.4161378e-06 1.6480721e-06 1.1915356e-06 1.4088058e-06 -1591.585 0 Loop time of 3.28836 on 1 procs for 1146 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 = -1591.58401015 -1591.58496548 -1591.58496548 Force two-norm initial, final = 4.18825 2.84531e-09 Force max component initial, final = 2.97125 1.89335e-09 Final line search alpha, max atom move = 1 1.89335e-09 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6797 | 2.6797 | 2.6797 | 0.0 | 81.49 Neigh | 0.16664 | 0.16664 | 0.16664 | 0.0 | 5.07 Comm | 0.12869 | 0.12869 | 0.12869 | 0.0 | 3.91 Output | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.02 Modify | 0.0019784 | 0.0019784 | 0.0019784 | 0.0 | 0.06 Other | | 0.3108 | | | 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: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 88 Dangerous builds = 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 : 264456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264456 -1591.2114 -1591.2114 1622.5815 2504.4742 -2014.5739 4377.8442 -1591.2114 0 264500 -1591.2228 -1591.2228 -212.63977 -216.87798 -307.92109 -113.12025 -1591.2228 0 264600 -1591.2236 -1591.2236 -59.19625 -73.019134 -9.0622178 -95.507398 -1591.2236 0 264700 -1591.2236 -1591.2236 -1.515084 1.6763717 -1.8053099 -4.4163138 -1591.2236 0 264800 -1591.2236 -1591.2236 -3.4848251 -8.7413255 -4.9644229 3.2512731 -1591.2236 0 264900 -1591.2236 -1591.2236 -0.91601892 0.5056668 0.36069924 -3.6144228 -1591.2236 0 265000 -1591.2236 -1591.2236 0.56773124 0.16238175 0.79097133 0.74984063 -1591.2236 0 265100 -1591.2236 -1591.2236 -0.30147595 0.60082528 -0.60739867 -0.89785447 -1591.2236 0 265200 -1591.2236 -1591.2236 -0.084694161 -0.25627298 0.0048529217 -0.002662422 -1591.2236 0 265300 -1591.2236 -1591.2236 0.03286061 0.051248025 0.11960822 -0.07227442 -1591.2236 0 265400 -1591.2236 -1591.2236 0.010331371 0.0055021668 -0.0026344588 0.028126404 -1591.2236 0 265500 -1591.2236 -1591.2236 -0.0097909853 -0.009059731 -0.011006493 -0.0093067318 -1591.2236 0 265585 -1591.2236 -1591.2236 -2.4676838e-05 -0.00013575063 6.2984721e-05 -1.2646067e-06 -1591.2236 0 Loop time of 3.26498 on 1 procs for 1129 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 = -1591.21140279 -1591.22362008 -1591.22362008 Force two-norm initial, final = 6.4207 2.08376e-07 Force max component initial, final = 5.03034 1.5599e-07 Final line search alpha, max atom move = 1 1.5599e-07 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4514 | 2.4514 | 2.4514 | 0.0 | 75.08 Neigh | 0.29071 | 0.29071 | 0.29071 | 0.0 | 8.90 Comm | 0.20818 | 0.20818 | 0.20818 | 0.0 | 6.38 Output | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.02 Modify | 0.0020862 | 0.0020862 | 0.0020862 | 0.0 | 0.06 Other | | 0.312 | | | 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: 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 = 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 : 265585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265585 -1590.4078 -1590.4078 3500.602 2140.0967 -1437.0285 9798.7378 -1590.4078 0 265600 -1590.4537 -1590.4537 -1417.0537 -494.01482 -2865.2331 -891.91309 -1590.4537 0 265700 -1590.4642 -1590.4642 -8.599106 -10.873402 -0.10587339 -14.818043 -1590.4642 0 265800 -1590.4643 -1590.4643 -2.2882425 -7.6136535 -3.255859 4.0047851 -1590.4643 0 265900 -1590.4643 -1590.4643 -2.9312495 9.1833485 -3.4588515 -14.518246 -1590.4643 0 266000 -1590.4643 -1590.4643 -4.4485353 20.110057 -6.8921037 -26.56356 -1590.4643 0 266100 -1590.4643 -1590.4643 0.029258106 0.028531845 0.041485242 0.01775723 -1590.4643 0 266153 -1590.4643 -1590.4643 -0.1502991 -0.29734659 0.075389714 -0.22894044 -1590.4643 0 Loop time of 2.64164 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 = -1590.40784688 -1590.46431898 -1590.46431898 Force two-norm initial, final = 12.1207 0.000441564 Force max component initial, final = 11.2609 0.000341823 Final line search alpha, max atom move = 1 0.000341823 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6268 | 1.6268 | 1.6268 | 0.0 | 61.58 Neigh | 0.55766 | 0.55766 | 0.55766 | 0.0 | 21.11 Comm | 0.13637 | 0.13637 | 0.13637 | 0.0 | 5.16 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.02 Modify | 0.0012174 | 0.0012174 | 0.0012174 | 0.0 | 0.05 Other | | 0.3192 | | | 12.08 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: 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 = 230 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266153 -1589.3159 -1589.3159 4980.3662 1603.1873 -835.3848 14173.296 -1589.3159 0 266200 -1589.4218 -1589.4218 320.21713 211.11071 156.96567 592.575 -1589.4218 0 266300 -1589.4271 -1589.4271 39.613414 1.3812502 21.194392 96.264599 -1589.4271 0 266400 -1589.4272 -1589.4272 29.313794 47.75309 19.48271 20.705583 -1589.4272 0 266500 -1589.4272 -1589.4272 0.17880648 -0.93800729 0.3188669 1.1555598 -1589.4272 0 266600 -1589.4272 -1589.4272 0.33118849 -0.16642751 0.38610849 0.77388448 -1589.4272 0 266700 -1589.4272 -1589.4272 -0.18186406 -0.23285309 0.10694999 -0.41968908 -1589.4272 0 266760 -1589.4272 -1589.4272 -0.11660829 0.0040212576 -0.15685105 -0.19699509 -1589.4272 0 Loop time of 1.96822 on 1 procs for 607 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 = -1589.31591153 -1589.42719544 -1589.42719544 Force two-norm initial, final = 17.1145 0.000401982 Force max component initial, final = 16.2934 0.000226441 Final line search alpha, max atom move = 1 0.000226441 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2027 | 1.2027 | 1.2027 | 0.0 | 61.11 Neigh | 0.52324 | 0.52324 | 0.52324 | 0.0 | 26.58 Comm | 0.071125 | 0.071125 | 0.071125 | 0.0 | 3.61 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.02 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.05 Other | | 0.1698 | | | 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: 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 = 209 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 : 266760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266760 -1588.1136 -1588.1136 5663.5612 833.50391 -430.45331 16587.633 -1588.1136 0 266800 -1588.2524 -1588.2524 219.28441 -183.87698 -116.94275 958.67297 -1588.2524 0 266900 -1588.2596 -1588.2596 -6.9892459 28.712788 -46.634471 -3.0460544 -1588.2596 0 267000 -1588.2599 -1588.2599 -5.3894317 -5.8619974 -21.804942 11.498644 -1588.2599 0 267100 -1588.2599 -1588.2599 10.021378 17.921653 4.4068312 7.7356498 -1588.2599 0 267200 -1588.2599 -1588.2599 -1.6074191 -3.8156639 1.2649418 -2.2715353 -1588.2599 0 267300 -1588.26 -1588.26 -1.5285544 -3.6709235 -0.92562679 0.010887224 -1588.26 0 267400 -1588.26 -1588.26 0.48860661 -1.5758387 4.3154688 -1.2738103 -1588.26 0 267500 -1588.26 -1588.26 -0.0092056739 0.10847352 -0.02933575 -0.10675479 -1588.26 0 267600 -1588.26 -1588.26 -0.014363099 0.025257139 -0.014910798 -0.053435639 -1588.26 0 267700 -1588.26 -1588.26 0.0096969719 0.00063383834 0.01822319 0.010233888 -1588.26 0 267800 -1588.26 -1588.26 0.00068990899 -0.00012521227 0.0011879211 0.0010070182 -1588.26 0 267900 -1588.26 -1588.26 -2.1231952e-06 -3.2989965e-06 -2.6623145e-06 -4.0827458e-07 -1588.26 0 267905 -1588.26 -1588.26 1.0221962e-06 9.7869025e-07 8.0943912e-07 1.2784591e-06 -1588.26 0 Loop time of 3.27782 on 1 procs for 1145 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 = -1588.11361219 -1588.2599503 -1588.2599503 Force two-norm initial, final = 19.9037 2.24951e-09 Force max component initial, final = 19.0777 1.47025e-09 Final line search alpha, max atom move = 1 1.47025e-09 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3002 | 2.3002 | 2.3002 | 0.0 | 70.17 Neigh | 0.5318 | 0.5318 | 0.5318 | 0.0 | 16.22 Comm | 0.15396 | 0.15396 | 0.15396 | 0.0 | 4.70 Output | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.02 Modify | 0.0017002 | 0.0017002 | 0.0017002 | 0.0 | 0.05 Other | | 0.2896 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 309 Dangerous builds = 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 : 267905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267905 -1586.9305 -1586.9305 5784.3374 180.34865 -125.10332 17297.767 -1586.9305 0 268000 -1587.0839 -1587.0839 239.24654 368.04996 155.33718 194.35247 -1587.0839 0 268100 -1587.0848 -1587.0848 21.544456 16.299312 24.462502 23.871555 -1587.0848 0 268200 -1587.0849 -1587.0849 -3.3780092 5.3161461 -16.736324 1.2861507 -1587.0849 0 268300 -1587.0849 -1587.0849 1.6025234 1.8343715 1.5436793 1.4295193 -1587.0849 0 268400 -1587.0849 -1587.0849 -0.20793447 0.46024835 -0.18497686 -0.89907489 -1587.0849 0 268500 -1587.0849 -1587.0849 0.068304036 0.19930491 -0.49160187 0.49720907 -1587.0849 0 268600 -1587.0849 -1587.0849 0.02842326 0.71284146 -0.55869243 -0.068879247 -1587.0849 0 268700 -1587.0849 -1587.0849 0.045034139 0.087778202 0.021660997 0.025663219 -1587.0849 0 268800 -1587.0849 -1587.0849 0.0036927818 0.0017968236 0.0066758381 0.0026056836 -1587.0849 0 268900 -1587.0849 -1587.0849 0.00045848142 0.001126956 -0.00035700835 0.00060549662 -1587.0849 0 269000 -1587.0849 -1587.0849 -8.1994849e-06 2.7737135e-05 -1.5087881e-05 -3.7247708e-05 -1587.0849 0 269093 -1587.0849 -1587.0849 -1.0662714e-07 -1.6478998e-07 -1.0285737e-07 -5.2234065e-08 -1587.0849 0 Loop time of 3.40505 on 1 procs for 1188 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 = -1586.93048028 -1587.0848757 -1587.0848757 Force two-norm initial, final = 20.7127 2.98914e-10 Force max component initial, final = 19.9051 1.89759e-10 Final line search alpha, max atom move = 1 1.89759e-10 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4973 | 2.4973 | 2.4973 | 0.0 | 73.34 Neigh | 0.38535 | 0.38535 | 0.38535 | 0.0 | 11.32 Comm | 0.16425 | 0.16425 | 0.16425 | 0.0 | 4.82 Output | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.02 Modify | 0.0021367 | 0.0021367 | 0.0021367 | 0.0 | 0.06 Other | | 0.3554 | | | 10.44 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: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 257 Dangerous builds = 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 : 269093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269093 -1585.8375 -1585.8375 5526.9282 -248.76614 94.345577 16735.205 -1585.8375 0 269100 -1585.9331 -1585.9331 1409.7866 1116.1083 920.02787 2193.2238 -1585.9331 0 269200 -1585.9791 -1585.9791 -6.8078277 11.374922 67.118856 -98.917261 -1585.9791 0 269300 -1585.9797 -1585.9797 3.9776332 7.8589339 -1.4672027 5.5411685 -1585.9797 0 269400 -1585.9797 -1585.9797 -1.2602018 -2.0741293 -1.4602335 -0.24624248 -1585.9797 0 269500 -1585.9797 -1585.9797 0.05067732 0.74361185 0.90226317 -1.4938431 -1585.9797 0 269600 -1585.9797 -1585.9797 -0.017316369 -0.020869156 -0.014942665 -0.016137287 -1585.9797 0 269613 -1585.9797 -1585.9797 0.029426485 0.091171352 -0.037237477 0.034345579 -1585.9797 0 Loop time of 1.60109 on 1 procs for 520 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 = -1585.83746388 -1585.97969401 -1585.97969401 Force two-norm initial, final = 20.0262 0.000120721 Force max component initial, final = 19.2686 0.000105044 Final line search alpha, max atom move = 1 0.000105044 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9927 | 0.9927 | 0.9927 | 0.0 | 62.00 Neigh | 0.37019 | 0.37019 | 0.37019 | 0.0 | 23.12 Comm | 0.067457 | 0.067457 | 0.067457 | 0.0 | 4.21 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.05 Other | | 0.1696 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 269613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269613 -1584.8665 -1584.8665 4995.4415 -549.69103 179.85546 15356.16 -1584.8665 0 269700 -1584.9841 -1584.9841 -480.07249 -160.32746 -652.54361 -627.34641 -1584.9841 0 269800 -1584.9858 -1584.9858 -42.722714 111.61966 -133.74516 -106.04264 -1584.9858 0 269900 -1584.9858 -1584.9858 -15.476881 -13.302641 -19.288917 -13.839084 -1584.9858 0 270000 -1584.9858 -1584.9858 9.4549035 8.1382929 9.4548441 10.771574 -1584.9858 0 270100 -1584.9859 -1584.9859 -0.29142539 2.0379763 -1.004528 -1.9077244 -1584.9859 0 270200 -1584.9859 -1584.9859 -0.074839711 0.04982533 -0.15140757 -0.12293689 -1584.9859 0 270277 -1584.9859 -1584.9859 -0.010428193 0.023676615 -0.038186577 -0.016774615 -1584.9859 0 Loop time of 2.0455 on 1 procs for 664 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 = -1584.86654218 -1584.98585094 -1584.98585094 Force two-norm initial, final = 18.3758 8.74545e-05 Force max component initial, final = 17.6908 4.40131e-05 Final line search alpha, max atom move = 1 4.40131e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3053 | 1.3053 | 1.3053 | 0.0 | 63.82 Neigh | 0.46353 | 0.46353 | 0.46353 | 0.0 | 22.66 Comm | 0.084356 | 0.084356 | 0.084356 | 0.0 | 4.12 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.02 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.06 Other | | 0.1907 | | | 9.32 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: 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 = 232 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 : 270277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270277 -1584.0291 -1584.0291 4407.802 -613.2915 218.0406 13618.657 -1584.0291 0 270300 -1584.1129 -1584.1129 121.37627 253.74859 716.68906 -606.30885 -1584.1129 0 270400 -1584.1222 -1584.1222 -12.495655 -1.7029231 -19.971296 -15.812747 -1584.1222 0 270500 -1584.1224 -1584.1224 0.74210331 -1.2722228 -1.2989258 4.7974585 -1584.1224 0 270600 -1584.1224 -1584.1224 -8.3962346 -1.6707856 -13.010274 -10.507644 -1584.1224 0 270700 -1584.1224 -1584.1224 -0.55115382 -1.0315415 1.2885744 -1.9104944 -1584.1224 0 270800 -1584.1224 -1584.1224 -0.034854577 -0.059078357 -0.23519644 0.18971106 -1584.1224 0 270900 -1584.1224 -1584.1224 0.049986007 0.069501766 0.053453789 0.027002465 -1584.1224 0 271000 -1584.1224 -1584.1224 -0.0059669774 -0.0084463041 -0.012222986 0.0027683579 -1584.1224 0 271100 -1584.1224 -1584.1224 0.00069979189 0.0018386942 0.0017708863 -0.0015102048 -1584.1224 0 271192 -1584.1224 -1584.1224 -5.5341656e-05 -0.00018393717 -0.00051397712 0.00053188932 -1584.1224 0 Loop time of 2.35127 on 1 procs for 915 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 = -1584.02911583 -1584.12240155 -1584.12240155 Force two-norm initial, final = 16.2916 1.1734e-06 Force max component initial, final = 15.6975 6.13076e-07 Final line search alpha, max atom move = 1 6.13076e-07 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7383 | 1.7383 | 1.7383 | 0.0 | 73.93 Neigh | 0.3042 | 0.3042 | 0.3042 | 0.0 | 12.94 Comm | 0.10093 | 0.10093 | 0.10093 | 0.0 | 4.29 Output | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.02 Modify | 0.0016334 | 0.0016334 | 0.0016334 | 0.0 | 0.07 Other | | 0.2058 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 271192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271192 -1583.3246 -1583.3246 3675.5064 -790.26012 222.74766 11594.032 -1583.3246 0 271200 -1583.3704 -1583.3704 -2183.6577 -2404.5964 -4868.3915 722.0147 -1583.3704 0 271300 -1583.3926 -1583.3926 -32.937498 -40.891608 33.679299 -91.600184 -1583.3926 0 271400 -1583.3929 -1583.3929 2.7593772 2.0050556 3.6405515 2.6325244 -1583.3929 0 271500 -1583.3929 -1583.3929 -11.727386 -0.52833417 -12.205852 -22.447973 -1583.3929 0 271600 -1583.3929 -1583.3929 0.84507627 0.56842525 0.90078178 1.0660218 -1583.3929 0 271700 -1583.3929 -1583.3929 -0.013598991 -0.019909618 -0.0018994139 -0.018987943 -1583.3929 0 271780 -1583.3929 -1583.3929 -0.00046790021 -0.00069041048 -0.00037263132 -0.00034065883 -1583.3929 0 Loop time of 1.79291 on 1 procs for 588 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 = -1583.32460927 -1583.39290632 -1583.39290632 Force two-norm initial, final = 13.8848 1.17493e-06 Force max component initial, final = 13.3703 7.96565e-07 Final line search alpha, max atom move = 1 7.96565e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2449 | 1.2449 | 1.2449 | 0.0 | 69.44 Neigh | 0.28944 | 0.28944 | 0.28944 | 0.0 | 16.14 Comm | 0.094761 | 0.094761 | 0.094761 | 0.0 | 5.29 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.02 Modify | 0.0011458 | 0.0011458 | 0.0011458 | 0.0 | 0.06 Other | | 0.1623 | | | 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: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 208 Dangerous builds = 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 : 271780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271780 -1582.7476 -1582.7476 3006.8562 -716.95137 181.13328 9556.3867 -1582.7476 0 271800 -1582.7889 -1582.7889 -192.3793 279.09777 -430.94133 -425.29434 -1582.7889 0 271900 -1582.7944 -1582.7944 3.0514894 -41.080689 145.39313 -95.157969 -1582.7944 0 272000 -1582.7946 -1582.7946 8.3787672 19.293639 11.486612 -5.6439491 -1582.7946 0 272100 -1582.7946 -1582.7946 0.77130729 -1.2180315 2.9596197 0.57233372 -1582.7946 0 272200 -1582.7946 -1582.7946 0.092097605 0.73331554 0.21616836 -0.67319108 -1582.7946 0 272300 -1582.7946 -1582.7946 -0.2757713 -0.30968627 -0.37213163 -0.145496 -1582.7946 0 272400 -1582.7946 -1582.7946 0.0079176579 0.0093903057 0.0073918752 0.0069707928 -1582.7946 0 272500 -1582.7946 -1582.7946 -1.6058762e-05 -2.7874455e-05 -3.3730185e-05 1.3428352e-05 -1582.7946 0 272600 -1582.7946 -1582.7946 -1.0560117e-07 -5.8324509e-08 -2.9786916e-07 3.9390156e-08 -1582.7946 0 272642 -1582.7946 -1582.7946 -1.0183105e-07 -7.393001e-08 -5.2878712e-08 -1.7868442e-07 -1582.7946 0 Loop time of 1.7986 on 1 procs for 862 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 = -1582.74762398 -1582.79460011 -1582.79460011 Force two-norm initial, final = 11.4474 2.32088e-10 Force max component initial, final = 11.0252 2.06147e-10 Final line search alpha, max atom move = 1 2.06147e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2335 | 1.2335 | 1.2335 | 0.0 | 68.58 Neigh | 0.29092 | 0.29092 | 0.29092 | 0.0 | 16.17 Comm | 0.1164 | 0.1164 | 0.1164 | 0.0 | 6.47 Output | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.02 Modify | 0.001334 | 0.001334 | 0.001334 | 0.0 | 0.07 Other | | 0.156 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 202 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272642 -1582.2928 -1582.2928 2305.6108 -691.4896 116.03906 7492.2831 -1582.2928 0 272700 -1582.3216 -1582.3216 64.014187 100.40432 99.245361 -7.6071238 -1582.3216 0 272800 -1582.3223 -1582.3223 1.7608758 -6.4921867 -1.5417117 13.316526 -1582.3223 0 272900 -1582.3224 -1582.3224 -1.8324827 -0.20427822 -4.8718185 -0.42135152 -1582.3224 0 273000 -1582.3224 -1582.3224 1.6691252 1.6033737 0.080666958 3.3233348 -1582.3224 0 273100 -1582.3224 -1582.3224 2.7914498 5.4603308 2.7848655 0.12915303 -1582.3224 0 273200 -1582.3224 -1582.3224 -0.079023047 0.30077874 -0.17898867 -0.35885921 -1582.3224 0 273300 -1582.3224 -1582.3224 -0.12898488 0.16315529 -0.27721576 -0.27289416 -1582.3224 0 273400 -1582.3224 -1582.3224 -0.0076114715 -0.13618465 0.095289196 0.018061039 -1582.3224 0 273500 -1582.3224 -1582.3224 -0.0082800757 -0.0083256465 -0.008128281 -0.0083862998 -1582.3224 0 273600 -1582.3224 -1582.3224 -0.00015055164 -0.00061484312 0.00023015338 -6.6965165e-05 -1582.3224 0 273700 -1582.3224 -1582.3224 -5.1824609e-07 -1.5278191e-06 -1.8277102e-06 1.8007911e-06 -1582.3224 0 273800 -1582.3224 -1582.3224 -2.1983564e-08 -4.3642393e-08 -4.9571438e-08 2.726314e-08 -1582.3224 0 273817 -1582.3224 -1582.3224 3.5602209e-08 -1.3166804e-07 2.0454459e-07 3.3930077e-08 -1582.3224 0 Loop time of 3.44021 on 1 procs for 1175 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 = -1582.29282908 -1582.32236565 -1582.32236565 Force two-norm initial, final = 8.98874 3.33284e-10 Force max component initial, final = 8.64689 2.36126e-10 Final line search alpha, max atom move = 1 2.36126e-10 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.766 | 2.766 | 2.766 | 0.0 | 80.40 Neigh | 0.19298 | 0.19298 | 0.19298 | 0.0 | 5.61 Comm | 0.14804 | 0.14804 | 0.14804 | 0.0 | 4.30 Output | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.01 Modify | 0.0059342 | 0.0059342 | 0.0059342 | 0.0 | 0.17 Other | | 0.3268 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 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 : 273817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273817 -1581.9552 -1581.9552 1733.0447 -511.84353 111.04639 5599.9312 -1581.9552 0 273900 -1581.9715 -1581.9715 -28.244757 52.061821 -85.001058 -51.795035 -1581.9715 0 274000 -1581.9718 -1581.9718 -25.455222 15.645417 -11.264756 -80.746326 -1581.9718 0 274100 -1581.9718 -1581.9718 0.82802247 1.2775883 1.0949089 0.11157027 -1581.9718 0 274200 -1581.9718 -1581.9718 0.045727141 0.060233369 0.15323279 -0.076284736 -1581.9718 0 274300 -1581.9718 -1581.9718 0.049617283 0.17583851 0.010507335 -0.037493997 -1581.9718 0 274400 -1581.9718 -1581.9718 0.012885853 0.028022306 -0.01725408 0.027889334 -1581.9718 0 274421 -1581.9718 -1581.9718 -0.033767314 -0.10101718 -0.077095233 0.076810469 -1581.9718 0 Loop time of 2.17689 on 1 procs for 604 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 = -1581.95521424 -1581.97182356 -1581.97182356 Force two-norm initial, final = 6.71499 0.000177638 Force max component initial, final = 6.46474 0.000116645 Final line search alpha, max atom move = 1 0.000116645 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4244 | 1.4244 | 1.4244 | 0.0 | 65.43 Neigh | 0.44656 | 0.44656 | 0.44656 | 0.0 | 20.51 Comm | 0.090526 | 0.090526 | 0.090526 | 0.0 | 4.16 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 0.05 Other | | 0.214 | | | 9.83 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 274421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274421 -1581.73 -1581.73 1155.9997 -367.16227 102.04217 3733.1191 -1581.73 0 274500 -1581.7374 -1581.7374 -14.286924 -15.602976 -12.12113 -15.136665 -1581.7374 0 274600 -1581.7375 -1581.7375 -1.8844813 8.4205209 -15.919576 1.8456113 -1581.7375 0 274700 -1581.7375 -1581.7375 9.4845294 15.742304 -1.3954628 14.106747 -1581.7375 0 274800 -1581.7375 -1581.7375 0.28953227 0.3974538 -0.12711384 0.59825685 -1581.7375 0 274846 -1581.7375 -1581.7375 0.016049065 -0.27351002 0.10252007 0.21913714 -1581.7375 0 Loop time of 1.63323 on 1 procs for 425 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 = -1581.72999339 -1581.73747061 -1581.73747061 Force two-norm initial, final = 4.47876 0.000593344 Force max component initial, final = 4.31056 0.000315868 Final line search alpha, max atom move = 1 0.000315868 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0675 | 1.0675 | 1.0675 | 0.0 | 65.36 Neigh | 0.30668 | 0.30668 | 0.30668 | 0.0 | 18.78 Comm | 0.074632 | 0.074632 | 0.074632 | 0.0 | 4.57 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.04 Other | | 0.1835 | | | 11.23 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 274846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274846 -1581.614 -1581.614 581.11221 -159.40697 21.620234 1881.1234 -1581.614 0 274900 -1581.616 -1581.616 2.3612589 53.351192 -392.19249 345.92508 -1581.616 0 275000 -1581.616 -1581.616 22.680422 -0.037872723 51.786673 16.292466 -1581.616 0 275100 -1581.616 -1581.616 2.0235582 3.2504229 2.4707136 0.34953808 -1581.616 0 275200 -1581.616 -1581.616 -4.0791497 -1.7451256 -4.0641422 -6.4281812 -1581.616 0 275300 -1581.616 -1581.616 0.069784991 0.12470855 0.14559423 -0.060947806 -1581.616 0 275400 -1581.616 -1581.616 0.031480531 -0.069939445 0.11677264 0.047608395 -1581.616 0 275500 -1581.616 -1581.616 0.032347184 0.019987035 0.020780498 0.056274019 -1581.616 0 275531 -1581.616 -1581.616 0.013544425 0.0079316294 0.024539386 0.0081622595 -1581.616 0 Loop time of 2.11265 on 1 procs for 685 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 = -1581.61403962 -1581.61602499 -1581.61602499 Force two-norm initial, final = 2.2559 3.6385e-05 Force max component initial, final = 2.17242 2.83414e-05 Final line search alpha, max atom move = 1 2.83414e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5796 | 1.5796 | 1.5796 | 0.0 | 74.77 Neigh | 0.22241 | 0.22241 | 0.22241 | 0.0 | 10.53 Comm | 0.068877 | 0.068877 | 0.068877 | 0.0 | 3.26 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.02 Modify | 0.0013628 | 0.0013628 | 0.0013628 | 0.0 | 0.06 Other | | 0.24 | | | 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: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 Neighbor list builds = 140 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275531 -1581.6069 -1581.6069 90.763658 50.630684 21.290756 200.36953 -1581.6069 0 275600 -1581.607 -1581.607 3.285291 5.5397157 2.4331446 1.8830129 -1581.607 0 275700 -1581.607 -1581.607 0.0093380404 -0.001181263 0.01499836 0.014197024 -1581.607 0 275800 -1581.607 -1581.607 0.0078704855 0.0041971144 0.0075260701 0.011888272 -1581.607 0 275900 -1581.607 -1581.607 0.0068786068 -0.0030294568 -0.011103078 0.034768355 -1581.607 0 276000 -1581.607 -1581.607 2.0884522e-06 2.6044447e-06 2.8675966e-06 7.9331528e-07 -1581.607 0 276087 -1581.607 -1581.607 -3.2267888e-07 1.8921906e-07 -3.2504421e-07 -8.322115e-07 -1581.607 0 Loop time of 1.42194 on 1 procs for 556 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 = -1581.60694781 -1581.60696477 -1581.60696477 Force two-norm initial, final = 0.244994 1.06296e-09 Force max component initial, final = 0.231415 9.61158e-10 Final line search alpha, max atom move = 1 9.61158e-10 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1254 | 1.1254 | 1.1254 | 0.0 | 79.15 Neigh | 0.098194 | 0.098194 | 0.098194 | 0.0 | 6.91 Comm | 0.049604 | 0.049604 | 0.049604 | 0.0 | 3.49 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.02 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.08 Other | | 0.1474 | | | 10.37 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276087 -1581.7078 -1581.7078 -483.66524 130.44217 -19.31966 -1562.1182 -1581.7078 0 276100 -1581.7089 -1581.7089 -82.925308 -70.916602 -81.817884 -96.041438 -1581.7089 0 276200 -1581.7091 -1581.7091 8.5676936 -15.425495 10.503662 30.624914 -1581.7091 0 276300 -1581.7091 -1581.7091 -1.4120903 -2.9078977 1.1783208 -2.506694 -1581.7091 0 276400 -1581.7091 -1581.7091 0.35618232 0.97813342 -1.0053002 1.0957138 -1581.7091 0 276500 -1581.7091 -1581.7091 -0.010134818 0.00088901466 0.044552711 -0.075846181 -1581.7091 0 276515 -1581.7091 -1581.7091 -0.10635908 -0.12052705 -0.12089298 -0.077657213 -1581.7091 0 Loop time of 1.30116 on 1 procs for 428 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 = -1581.70776409 -1581.70914133 -1581.70914133 Force two-norm initial, final = 1.87088 0.000223919 Force max component initial, final = 1.80417 0.000139617 Final line search alpha, max atom move = 1 0.000139617 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77462 | 0.77462 | 0.77462 | 0.0 | 59.53 Neigh | 0.33623 | 0.33623 | 0.33623 | 0.0 | 25.84 Comm | 0.064551 | 0.064551 | 0.064551 | 0.0 | 4.96 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.06 Other | | 0.1248 | | | 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: 59414 ave 59414 max 59414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59414 Ave neighs/atom = 512.19 Neighbor list builds = 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 : 276515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276515 -1581.9174 -1581.9174 -1003.0451 315.06671 -89.813618 -3234.3885 -1581.9174 0 276600 -1581.9234 -1581.9234 41.224718 43.325628 67.431002 12.917524 -1581.9234 0 276700 -1581.9235 -1581.9235 2.4704037 -25.244989 -3.510019 36.166218 -1581.9235 0 276800 -1581.9235 -1581.9235 -0.78959724 -1.1860072 -0.38398484 -0.79879968 -1581.9235 0 276900 -1581.9235 -1581.9235 0.65031014 0.42455121 0.60266332 0.92371589 -1581.9235 0 277000 -1581.9235 -1581.9235 0.12236133 0.16782618 0.37741034 -0.17815251 -1581.9235 0 277100 -1581.9235 -1581.9235 0.26524967 -0.25489723 0.33915818 0.71148807 -1581.9235 0 277200 -1581.9235 -1581.9235 0.16500642 -0.10242491 0.29748105 0.29996311 -1581.9235 0 277300 -1581.9235 -1581.9235 -0.007516165 0.0068977915 -0.043693017 0.01424673 -1581.9235 0 277400 -1581.9235 -1581.9235 0.0015423866 -0.014035852 -0.0085175024 0.027180514 -1581.9235 0 277500 -1581.9235 -1581.9235 -0.00025410013 -0.0007233244 -0.00054537985 0.00050640384 -1581.9235 0 277600 -1581.9235 -1581.9235 -0.00034565301 -0.00061046657 -0.0001352624 -0.00029123005 -1581.9235 0 277674 -1581.9235 -1581.9235 2.0492866e-06 6.9157892e-07 3.5304304e-06 1.9258506e-06 -1581.9235 0 Loop time of 2.73379 on 1 procs for 1159 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 = -1581.91744697 -1581.92347522 -1581.92347522 Force two-norm initial, final = 3.87973 4.74609e-09 Force max component initial, final = 3.73533 4.07673e-09 Final line search alpha, max atom move = 1 4.07673e-09 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9877 | 1.9877 | 1.9877 | 0.0 | 72.71 Neigh | 0.28678 | 0.28678 | 0.28678 | 0.0 | 10.49 Comm | 0.14585 | 0.14585 | 0.14585 | 0.0 | 5.33 Output | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.02 Modify | 0.0019665 | 0.0019665 | 0.0019665 | 0.0 | 0.07 Other | | 0.3109 | | | 11.37 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: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 Neighbor list builds = 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 : 277674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277674 -1582.2395 -1582.2395 -1506.6032 420.74548 -79.202594 -4861.3526 -1582.2395 0 277700 -1582.2521 -1582.2521 157.47501 242.00167 100.22346 130.19989 -1582.2521 0 277800 -1582.2534 -1582.2534 -25.508684 3.9022276 -56.244961 -24.183318 -1582.2534 0 277900 -1582.2534 -1582.2534 -0.44186355 -0.27111943 0.24431436 -1.2987856 -1582.2534 0 278000 -1582.2534 -1582.2534 -2.3989911 0.36098521 -3.6125275 -3.9454309 -1582.2534 0 278100 -1582.2534 -1582.2534 -0.12634528 2.7436561 -0.91459546 -2.2080965 -1582.2534 0 278200 -1582.2534 -1582.2534 0.15990299 0.069728023 0.07312975 0.3368512 -1582.2534 0 278300 -1582.2534 -1582.2534 -0.071913885 -0.088776334 -0.12050488 -0.006460445 -1582.2534 0 278400 -1582.2534 -1582.2534 -0.0019896758 -0.0083698734 0.0095854959 -0.00718465 -1582.2534 0 278500 -1582.2534 -1582.2534 0.00073823693 0.00060510003 0.00034175954 0.0012678512 -1582.2534 0 278600 -1582.2534 -1582.2534 -1.5303465e-07 -3.8875257e-07 2.7352914e-07 -3.4388051e-07 -1582.2534 0 278700 -1582.2534 -1582.2534 -6.8127015e-09 2.081519e-08 8.0933826e-09 -4.9346677e-08 -1582.2534 0 278712 -1582.2534 -1582.2534 7.3601363e-08 1.78939e-09 1.2586772e-07 9.3146977e-08 -1582.2534 0 Loop time of 2.40776 on 1 procs for 1038 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 = -1582.23946369 -1582.25340137 -1582.25340137 Force two-norm initial, final = 5.82595 1.81537e-10 Force max component initial, final = 5.61351 1.45315e-10 Final line search alpha, max atom move = 1 1.45315e-10 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8508 | 1.8508 | 1.8508 | 0.0 | 76.87 Neigh | 0.19508 | 0.19508 | 0.19508 | 0.0 | 8.10 Comm | 0.09512 | 0.09512 | 0.09512 | 0.0 | 3.95 Output | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.02 Modify | 0.0018511 | 0.0018511 | 0.0018511 | 0.0 | 0.08 Other | | 0.2644 | | | 10.98 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: 59445 ave 59445 max 59445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59445 Ave neighs/atom = 512.457 Neighbor list builds = 166 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278712 -1582.6778 -1582.6778 -2029.8432 523.27189 -128.17572 -6484.6257 -1582.6778 0 278800 -1582.7025 -1582.7025 -174.23636 -143.60585 -187.51183 -191.59138 -1582.7025 0 278900 -1582.7031 -1582.7031 -9.2422838 6.5643202 -22.980948 -11.310224 -1582.7031 0 279000 -1582.7031 -1582.7031 -2.0497488 -3.3485449 0.61127314 -3.4119747 -1582.7031 0 279100 -1582.7031 -1582.7031 -0.014718463 0.036974558 -0.081915616 0.00078566909 -1582.7031 0 279200 -1582.7031 -1582.7031 -0.82164275 -0.67513386 -0.65669236 -1.133102 -1582.7031 0 279300 -1582.7031 -1582.7031 -0.0085894737 0.044269498 -0.0079128483 -0.062125071 -1582.7031 0 279400 -1582.7031 -1582.7031 -0.06371852 -0.21498393 -0.12253649 0.14636487 -1582.7031 0 279500 -1582.7031 -1582.7031 0.001343743 0.0016187702 0.00079327615 0.0016191828 -1582.7031 0 279600 -1582.7031 -1582.7031 5.1137797e-08 2.2551268e-07 -2.2630597e-07 1.5420667e-07 -1582.7031 0 279700 -1582.7031 -1582.7031 -1.6935639e-07 -4.750878e-07 9.5908316e-08 -1.288897e-07 -1582.7031 0 279758 -1582.7031 -1582.7031 -3.6661551e-08 -2.2403906e-08 8.0198079e-08 -1.6777883e-07 -1582.7031 0 Loop time of 3.88746 on 1 procs for 1046 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 = -1582.67781659 -1582.70306861 -1582.70306861 Force two-norm initial, final = 7.76802 2.32986e-10 Force max component initial, final = 7.48641 1.93698e-10 Final line search alpha, max atom move = 1 1.93698e-10 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8254 | 2.8254 | 2.8254 | 0.0 | 72.68 Neigh | 0.46151 | 0.46151 | 0.46151 | 0.0 | 11.87 Comm | 0.17041 | 0.17041 | 0.17041 | 0.0 | 4.38 Output | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.01 Modify | 0.0019348 | 0.0019348 | 0.0019348 | 0.0 | 0.05 Other | | 0.4277 | | | 11.00 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: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 Neighbor list builds = 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 : 279758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279758 -1583.238 -1583.238 -2507.7197 614.18841 -125.81355 -8011.5341 -1583.238 0 279800 -1583.2756 -1583.2756 -186.31869 281.49759 44.902983 -885.35665 -1583.2756 0 279900 -1583.2779 -1583.2779 -12.868005 -19.673587 32.23267 -51.163099 -1583.2779 0 280000 -1583.2779 -1583.2779 -19.080945 9.6641019 -38.557463 -28.349475 -1583.2779 0 280100 -1583.2779 -1583.2779 -0.82802326 -1.5298635 1.6629904 -2.6171966 -1583.2779 0 280200 -1583.2779 -1583.2779 0.57081812 -0.65859069 1.4580408 0.91300424 -1583.2779 0 280300 -1583.2779 -1583.2779 -0.027820634 -0.015524025 -0.07267328 0.0047354041 -1583.2779 0 280400 -1583.2779 -1583.2779 -0.00020683373 -0.00025435613 -0.00019553174 -0.00017061331 -1583.2779 0 280500 -1583.2779 -1583.2779 -3.1375573e-08 -2.4619195e-07 2.6315204e-07 -1.1108681e-07 -1583.2779 0 280584 -1583.2779 -1583.2779 -5.7170255e-07 -2.7054019e-07 -4.0137106e-07 -1.0431964e-06 -1583.2779 0 Loop time of 2.58123 on 1 procs for 826 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 = -1583.23802103 -1583.27787278 -1583.27787278 Force two-norm initial, final = 9.59867 1.33029e-09 Force max component initial, final = 9.24666 1.20402e-09 Final line search alpha, max atom move = 1 1.20402e-09 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7674 | 1.7674 | 1.7674 | 0.0 | 68.47 Neigh | 0.47508 | 0.47508 | 0.47508 | 0.0 | 18.41 Comm | 0.11258 | 0.11258 | 0.11258 | 0.0 | 4.36 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.01 Modify | 0.0018287 | 0.0018287 | 0.0018287 | 0.0 | 0.07 Other | | 0.2239 | | | 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: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 Neighbor list builds = 241 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 : 280584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280584 -1583.9258 -1583.9258 -2993.7729 642.35198 -99.060131 -9524.6105 -1583.9258 0 280600 -1583.9733 -1583.9733 -1284.5124 -3426.2696 -981.8156 554.54811 -1583.9733 0 280700 -1583.983 -1583.983 -10.752774 -33.728513 -17.825681 19.295871 -1583.983 0 280800 -1583.9831 -1583.9831 -3.5087457 -12.4813 9.6470849 -7.6920217 -1583.9831 0 280900 -1583.9831 -1583.9831 -2.9063735 -5.0776611 -0.60390551 -3.037554 -1583.9831 0 281000 -1583.9831 -1583.9831 -0.40913762 -0.55476697 -0.80924374 0.13659786 -1583.9831 0 281100 -1583.9832 -1583.9832 0.40110079 0.3878615 -0.49426474 1.3097056 -1583.9832 0 281196 -1583.9832 -1583.9832 0.0040486856 0.016623915 0.029199692 -0.03367755 -1583.9832 0 Loop time of 1.75288 on 1 procs for 612 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 = -1583.92577981 -1583.98315009 -1583.98315009 Force two-norm initial, final = 11.4064 7.02315e-05 Force max component initial, final = 10.9892 3.88564e-05 Final line search alpha, max atom move = 1 3.88564e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1105 | 1.1105 | 1.1105 | 0.0 | 63.35 Neigh | 0.37355 | 0.37355 | 0.37355 | 0.0 | 21.31 Comm | 0.095655 | 0.095655 | 0.095655 | 0.0 | 5.46 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.02 Modify | 0.001384 | 0.001384 | 0.001384 | 0.0 | 0.08 Other | | 0.1714 | | | 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: 59445 ave 59445 max 59445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59445 Ave neighs/atom = 512.457 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 : 281196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281196 -1584.7435 -1584.7435 -3541.7597 574.52857 -177.5767 -11022.231 -1584.7435 0 281200 -1584.7872 -1584.7872 3509.2824 5993.8511 8772.4217 -4238.4257 -1584.7872 0 281300 -1584.821 -1584.821 123.88858 261.30592 165.26963 -54.909816 -1584.821 0 281400 -1584.8215 -1584.8215 -21.49109 -23.081154 -53.192059 11.799941 -1584.8215 0 281500 -1584.8215 -1584.8215 -6.168371 -15.055925 -2.5684988 -0.88068957 -1584.8215 0 281600 -1584.8215 -1584.8215 1.1558312 -0.67470712 2.2867439 1.8554567 -1584.8215 0 281700 -1584.8215 -1584.8215 -0.24292629 -0.16714331 -0.41571279 -0.14592276 -1584.8215 0 281718 -1584.8215 -1584.8215 -0.18180481 -0.11808456 -0.1721826 -0.25514726 -1584.8215 0 Loop time of 2.20971 on 1 procs for 522 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 = -1584.7434704 -1584.82153523 -1584.82153523 Force two-norm initial, final = 13.1883 0.000385725 Force max component initial, final = 12.712 0.000294265 Final line search alpha, max atom move = 1 0.000294265 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5102 | 1.5102 | 1.5102 | 0.0 | 68.35 Neigh | 0.40682 | 0.40682 | 0.40682 | 0.0 | 18.41 Comm | 0.1446 | 0.1446 | 0.1446 | 0.0 | 6.54 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.01 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.05 Other | | 0.1466 | | | 6.63 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: 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 = 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 : 281718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281718 -1585.6908 -1585.6908 -4045.9583 435.81648 -158.39755 -12415.294 -1585.6908 0 281800 -1585.7888 -1585.7888 27.505352 154.52966 54.696803 -126.7104 -1585.7888 0 281900 -1585.7909 -1585.7909 -4.823089 -1.1294236 7.3328052 -20.672649 -1585.7909 0 282000 -1585.7909 -1585.7909 -3.2148088 2.951546 -17.631049 5.035077 -1585.7909 0 282100 -1585.7909 -1585.7909 -0.23058757 3.10113 2.4432359 -6.2361286 -1585.7909 0 282200 -1585.7909 -1585.7909 -2.7877172 -4.4838058 -4.7571408 0.87779509 -1585.7909 0 282300 -1585.7909 -1585.7909 -0.22088715 1.2543844 -2.3074441 0.39039822 -1585.7909 0 282400 -1585.7909 -1585.7909 -0.12976529 -0.173528 -0.10900982 -0.10675805 -1585.7909 0 282500 -1585.7909 -1585.7909 -0.0046057799 -0.0052824951 -0.0038384486 -0.0046963958 -1585.7909 0 282600 -1585.7909 -1585.7909 -9.1765398e-05 -0.00026647353 -0.00067441765 0.00066559498 -1585.7909 0 282700 -1585.7909 -1585.7909 -1.5032234e-05 -2.5097649e-05 -2.3035801e-05 3.0367476e-06 -1585.7909 0 282770 -1585.7909 -1585.7909 1.909511e-08 6.713032e-08 -1.0942328e-07 9.9578295e-08 -1585.7909 0 Loop time of 3.58761 on 1 procs for 1052 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 = -1585.69079698 -1585.79090409 -1585.79090409 Force two-norm initial, final = 14.8407 2.48816e-10 Force max component initial, final = 14.3118 1.26079e-10 Final line search alpha, max atom move = 1 1.26079e-10 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7061 | 2.7061 | 2.7061 | 0.0 | 75.43 Neigh | 0.41809 | 0.41809 | 0.41809 | 0.0 | 11.65 Comm | 0.1623 | 0.1623 | 0.1623 | 0.0 | 4.52 Output | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.02 Modify | 0.0020902 | 0.0020902 | 0.0020902 | 0.0 | 0.06 Other | | 0.2985 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 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 = 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 : 282770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282770 -1586.7572 -1586.7572 -4389.2801 273.30187 -130.48013 -13310.662 -1586.7572 0 282800 -1586.8665 -1586.8665 -1772.5522 -2816.3314 -638.60259 -1862.7227 -1586.8665 0 282900 -1586.8752 -1586.8752 -151.66944 -42.627473 17.807411 -430.18825 -1586.8752 0 283000 -1586.8768 -1586.8768 24.278204 33.026832 15.945557 23.862221 -1586.8768 0 283100 -1586.8769 -1586.8769 2.7782339 -3.9558712 -0.39010765 12.680681 -1586.8769 0 283200 -1586.8769 -1586.8769 0.29052379 2.1242839 -1.869522 0.61680941 -1586.8769 0 283300 -1586.8769 -1586.8769 -0.39861835 -0.67322745 1.0242704 -1.546898 -1586.8769 0 283400 -1586.8769 -1586.8769 -1.1231192 0.71437206 -1.1567489 -2.9269808 -1586.8769 0 283500 -1586.8769 -1586.8769 -1.005834 -0.67456436 -2.1455458 -0.19739177 -1586.8769 0 283600 -1586.8769 -1586.8769 -0.0048607239 0.0063829769 0.01106199 -0.032027138 -1586.8769 0 283700 -1586.8769 -1586.8769 0.001564698 0.0016258749 0.0013579423 0.0017102768 -1586.8769 0 283800 -1586.8769 -1586.8769 -9.3452521e-07 -4.2572119e-06 -1.9863673e-06 3.4400036e-06 -1586.8769 0 283900 -1586.8769 -1586.8769 -3.2883585e-06 -4.0302935e-06 -3.2024278e-06 -2.6323541e-06 -1586.8769 0 283904 -1586.8769 -1586.8769 -1.8805318e-06 -1.3667228e-06 -2.9882763e-06 -1.2865962e-06 -1586.8769 0 Loop time of 3.71252 on 1 procs for 1134 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 = -1586.75721731 -1586.87685738 -1586.87685738 Force two-norm initial, final = 15.9207 4.0787e-09 Force max component initial, final = 15.3359 3.44122e-09 Final line search alpha, max atom move = 1 3.44122e-09 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.846 | 2.846 | 2.846 | 0.0 | 76.66 Neigh | 0.36612 | 0.36612 | 0.36612 | 0.0 | 9.86 Comm | 0.15067 | 0.15067 | 0.15067 | 0.0 | 4.06 Output | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.01 Modify | 0.0021641 | 0.0021641 | 0.0021641 | 0.0 | 0.06 Other | | 0.3471 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 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 : 283904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283904 -1587.9103 -1587.9103 -4599.124 -45.345799 63.627711 -13815.654 -1587.9103 0 284000 -1588.0403 -1588.0403 -2204.7384 -3270.1514 -2803.4745 -540.58934 -1588.0403 0 284100 -1588.0414 -1588.0414 -7.8414243 -14.59388 -2.2511688 -6.6792237 -1588.0414 0 284200 -1588.0415 -1588.0415 -5.947074 -19.622084 1.3845626 0.39629965 -1588.0415 0 284300 -1588.0415 -1588.0415 -0.80485462 -0.53449444 0.46604593 -2.3461153 -1588.0415 0 284400 -1588.0415 -1588.0415 -0.18333115 0.75242162 -1.2903014 -0.01211364 -1588.0415 0 284500 -1588.0415 -1588.0415 -0.16777765 -0.17256189 0.45942609 -0.79019715 -1588.0415 0 284600 -1588.0415 -1588.0415 -0.0013014207 -0.19776647 0.16138396 0.032478248 -1588.0415 0 284692 -1588.0415 -1588.0415 0.0059833677 0.003923261 0.0086151887 0.0054116533 -1588.0415 0 Loop time of 3.46962 on 1 procs for 788 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 = -1587.9102564 -1588.0414721 -1588.0414721 Force two-norm initial, final = 16.5307 1.2686e-05 Force max component initial, final = 15.9087 9.91529e-06 Final line search alpha, max atom move = 1 9.91529e-06 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2563 | 2.2563 | 2.2563 | 0.0 | 65.03 Neigh | 0.59563 | 0.59563 | 0.59563 | 0.0 | 17.17 Comm | 0.26152 | 0.26152 | 0.26152 | 0.0 | 7.54 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.01 Modify | 0.017881 | 0.017881 | 0.017881 | 0.0 | 0.52 Other | | 0.3378 | | | 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: 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 = 260 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 : 284692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284692 -1589.0847 -1589.0847 -4620.2139 -551.30901 251.10956 -13560.442 -1589.0847 0 284700 -1589.172 -1589.172 -1913.4383 -282.74808 -1118.5308 -4339.0362 -1589.172 0 284800 -1589.2127 -1589.2127 -251.78047 11.345121 -645.75796 -120.92856 -1589.2127 0 284900 -1589.2133 -1589.2133 -22.503087 -14.810624 -21.926387 -30.772249 -1589.2133 0 285000 -1589.2134 -1589.2134 17.594691 5.6596636 37.283418 9.8409902 -1589.2134 0 285100 -1589.2134 -1589.2134 9.2381026 27.522967 -3.3869253 3.5782658 -1589.2134 0 285200 -1589.2134 -1589.2134 -1.7608396 0.69982138 -5.5718012 -0.41053894 -1589.2134 0 285300 -1589.2134 -1589.2134 -0.085312086 0.062377158 -0.26186766 -0.056445758 -1589.2134 0 285322 -1589.2134 -1589.2134 0.0029663589 0.0055459483 0.00337946 -2.6331602e-05 -1589.2134 0 Loop time of 3.09355 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 = -1589.08469876 -1589.21335853 -1589.21335853 Force two-norm initial, final = 16.2496 9.74898e-06 Force max component initial, final = 15.606 6.3783e-06 Final line search alpha, max atom move = 1 6.3783e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9507 | 1.9507 | 1.9507 | 0.0 | 63.06 Neigh | 0.75098 | 0.75098 | 0.75098 | 0.0 | 24.28 Comm | 0.12783 | 0.12783 | 0.12783 | 0.0 | 4.13 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.01 Modify | 0.0014803 | 0.0014803 | 0.0014803 | 0.0 | 0.05 Other | | 0.2621 | | | 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: 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 = 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 : 285322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285322 -1590.1755 -1590.1755 -4293.8927 -1191.0345 575.7163 -12266.36 -1590.1755 0 285400 -1590.2781 -1590.2781 370.19518 106.45819 710.39319 293.73414 -1590.2781 0 285500 -1590.2797 -1590.2797 6.9665325 8.8336614 5.9636005 6.1023356 -1590.2797 0 285600 -1590.2798 -1590.2798 -0.0033278037 -2.024491 -0.26107121 2.2755788 -1590.2798 0 285700 -1590.2798 -1590.2798 0.39376941 0.14481387 0.010296661 1.0261977 -1590.2798 0 285800 -1590.2798 -1590.2798 -0.15332349 -0.019022029 -0.24757859 -0.19336985 -1590.2798 0 285900 -1590.2798 -1590.2798 -0.017737271 0.031018118 0.050297175 -0.13452711 -1590.2798 0 286000 -1590.2798 -1590.2798 0.03211328 -0.020181633 0.12351868 -0.0069972095 -1590.2798 0 286100 -1590.2798 -1590.2798 4.3220618e-06 -1.8122012e-05 -2.5935547e-05 5.7023745e-05 -1590.2798 0 286176 -1590.2798 -1590.2798 -2.0096846e-07 4.107713e-06 -3.6173184e-06 -1.0932999e-06 -1590.2798 0 Loop time of 3.48106 on 1 procs for 854 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 = -1590.1755112 -1590.27984741 -1590.27984741 Force two-norm initial, final = 14.7635 6.98395e-09 Force max component initial, final = 14.109 4.72211e-09 Final line search alpha, max atom move = 1 4.72211e-09 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4212 | 2.4212 | 2.4212 | 0.0 | 69.55 Neigh | 0.63281 | 0.63281 | 0.63281 | 0.0 | 18.18 Comm | 0.17078 | 0.17078 | 0.17078 | 0.0 | 4.91 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.01 Modify | 0.0016649 | 0.0016649 | 0.0016649 | 0.0 | 0.05 Other | | 0.2543 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 278 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286176 -1591.0343 -1591.0343 -3283.5021 -1731.6319 1137.1485 -9256.0231 -1591.0343 0 286200 -1591.0877 -1591.0877 172.40423 370.96528 -168.27392 314.52134 -1591.0877 0 286300 -1591.0939 -1591.0939 -99.741952 -51.251155 -166.12438 -81.85032 -1591.0939 0 286400 -1591.0941 -1591.0941 -20.936284 -8.6286683 -22.291797 -31.888387 -1591.0941 0 286500 -1591.0941 -1591.0941 2.2320901 8.1848068 -0.45482266 -1.0337138 -1591.0941 0 286600 -1591.0941 -1591.0941 -1.6887647 -0.95093429 -1.1998159 -2.9155438 -1591.0941 0 286700 -1591.0941 -1591.0941 0.013561881 0.00015132868 0.14069758 -0.10016327 -1591.0941 0 286800 -1591.0941 -1591.0941 0.048710316 0.54268931 -0.87014668 0.47358831 -1591.0941 0 286900 -1591.0941 -1591.0941 0.087419447 0.00615586 -0.25716319 0.51326567 -1591.0941 0 287000 -1591.0941 -1591.0941 0.00016450818 0.005892984 -0.0030822249 -0.0023172346 -1591.0941 0 287100 -1591.0941 -1591.0941 8.2009416e-08 -1.7277762e-07 1.3766069e-07 2.8114517e-07 -1591.0941 0 287148 -1591.0941 -1591.0941 5.8441184e-07 4.7471515e-07 1.3842685e-06 -1.0574816e-07 -1591.0941 0 Loop time of 3.03773 on 1 procs for 972 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 = -1591.03428354 -1591.09406483 -1591.09406483 Force two-norm initial, final = 11.3493 1.74829e-09 Force max component initial, final = 10.6414 1.59079e-09 Final line search alpha, max atom move = 1 1.59079e-09 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1494 | 2.1494 | 2.1494 | 0.0 | 70.76 Neigh | 0.36573 | 0.36573 | 0.36573 | 0.0 | 12.04 Comm | 0.11492 | 0.11492 | 0.11492 | 0.0 | 3.78 Output | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.02 Modify | 0.0018411 | 0.0018411 | 0.0018411 | 0.0 | 0.06 Other | | 0.4053 | | | 13.34 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: 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 = 220 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287148 -1591.5095 -1591.5095 -1850.9343 -2348.2795 1803.1627 -5007.6861 -1591.5095 0 287200 -1591.5259 -1591.5259 -190.12168 -279.72944 -102.81905 -187.81655 -1591.5259 0 287300 -1591.5266 -1591.5266 22.555293 30.701025 -3.5397692 40.504623 -1591.5266 0 287400 -1591.5266 -1591.5266 -2.3137591 -3.4585905 -0.1286032 -3.3540837 -1591.5266 0 287500 -1591.5266 -1591.5266 -1.2029535 -5.8464297 -5.428496 7.6660653 -1591.5266 0 287600 -1591.5266 -1591.5266 -0.33789504 0.32082706 -0.40316513 -0.93134705 -1591.5266 0 287700 -1591.5266 -1591.5266 0.35118959 0.59013502 0.30112443 0.16230931 -1591.5266 0 287800 -1591.5266 -1591.5266 -0.012580825 0.003018384 -0.13077535 0.090014487 -1591.5266 0 287855 -1591.5266 -1591.5266 0.002972382 -0.00066406849 0.012085774 -0.0025045596 -1591.5266 0 Loop time of 2.04497 on 1 procs for 707 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 = -1591.50948985 -1591.52659379 -1591.52659379 Force two-norm initial, final = 6.90046 3.06318e-05 Force max component initial, final = 5.75519 1.38854e-05 Final line search alpha, max atom move = 1 1.38854e-05 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3485 | 1.3485 | 1.3485 | 0.0 | 65.94 Neigh | 0.32743 | 0.32743 | 0.32743 | 0.0 | 16.01 Comm | 0.096968 | 0.096968 | 0.096968 | 0.0 | 4.74 Output | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.02 Modify | 0.013443 | 0.013443 | 0.013443 | 0.0 | 0.66 Other | | 0.2581 | | | 12.62 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: 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 = 214 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 : 287855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287855 -1591.5356 -1591.5356 -77.712396 -2651.1038 2433.9059 -15.939271 -1591.5356 0 287900 -1591.5361 -1591.5361 0.011539115 -0.049340009 -0.009741145 0.093698498 -1591.5361 0 287994 -1591.5361 -1591.5361 0.0086804307 -0.01668577 -0.027937405 0.070664467 -1591.5361 0 Loop time of 0.399387 on 1 procs for 139 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 = -1591.53555772 -1591.53607576 -1591.53607576 Force two-norm initial, final = 4.13542 9.15699e-05 Force max component initial, final = 3.04627 8.11969e-05 Final line search alpha, max atom move = 1 8.11969e-05 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3303 | 0.3303 | 0.3303 | 0.0 | 82.70 Neigh | 0.0026548 | 0.0026548 | 0.0026548 | 0.0 | 0.66 Comm | 0.011256 | 0.011256 | 0.011256 | 0.0 | 2.82 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.07 Other | | 0.05483 | | | 13.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 287994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287994 -1591.1783 -1591.1783 1460.6094 -2646.5845 2755.2291 4273.1837 -1591.1783 0 288000 -1591.1869 -1591.1869 1052.4036 -155.88903 2929.4396 383.66018 -1591.1869 0 288100 -1591.1906 -1591.1906 0.10933666 -1.1960367 -50.834864 52.358911 -1591.1906 0 288200 -1591.1907 -1591.1907 0.7330733 7.053305 6.4803279 -11.334413 -1591.1907 0 288300 -1591.1907 -1591.1907 -6.5462005 -8.223364 1.2404782 -12.655715 -1591.1907 0 288400 -1591.1907 -1591.1907 0.30362026 1.0324474 -0.63990343 0.51831678 -1591.1907 0 288500 -1591.1907 -1591.1907 0.085223367 0.52622479 -0.079519282 -0.1910354 -1591.1907 0 288600 -1591.1907 -1591.1907 0.0099968511 -0.017331554 -0.079454978 0.12677709 -1591.1907 0 288700 -1591.1907 -1591.1907 -0.24052846 -0.32570534 -0.25229996 -0.14358009 -1591.1907 0 288734 -1591.1907 -1591.1907 0.0019425669 0.0059124793 0.0030434996 -0.0031282782 -1591.1907 0 Loop time of 2.32758 on 1 procs for 740 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 = -1591.17834914 -1591.19070994 -1591.19070994 Force two-norm initial, final = 6.75709 2.03881e-05 Force max component initial, final = 4.91011 6.79611e-06 Final line search alpha, max atom move = 1 6.79611e-06 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6846 | 1.6846 | 1.6846 | 0.0 | 72.37 Neigh | 0.32855 | 0.32855 | 0.32855 | 0.0 | 14.12 Comm | 0.12349 | 0.12349 | 0.12349 | 0.0 | 5.31 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.02 Modify | 0.0011837 | 0.0011837 | 0.0011837 | 0.0 | 0.05 Other | | 0.1894 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 148 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 : 288734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288734 -1590.5991 -1590.5991 2603.0173 535.03143 53.041977 7220.9786 -1590.5991 0 288800 -1590.6291 -1590.6291 -222.26979 -232.95956 -170.16916 -263.68066 -1590.6291 0 288900 -1590.6297 -1590.6297 10.147827 -11.369405 3.94585 37.867035 -1590.6297 0 289000 -1590.6298 -1590.6298 31.269087 58.839587 66.064905 -31.09723 -1590.6298 0 289100 -1590.6298 -1590.6298 -3.9513705 -8.6461023 -1.2220549 -1.9859543 -1590.6298 0 289200 -1590.6298 -1590.6298 0.017539627 0.058065593 0.017286273 -0.022732985 -1590.6298 0 289300 -1590.6298 -1590.6298 0.014364652 -0.0032076985 0.025400885 0.02090077 -1590.6298 0 289400 -1590.6298 -1590.6298 0.00086673571 -0.00095496282 0.0014356077 0.0021195623 -1590.6298 0 289500 -1590.6298 -1590.6298 1.1479793e-05 7.1386181e-06 1.6680502e-05 1.0620259e-05 -1590.6298 0 289600 -1590.6298 -1590.6298 3.858089e-07 -3.7780827e-07 7.5291512e-07 7.8231986e-07 -1590.6298 0 289632 -1590.6298 -1590.6298 4.4121656e-09 1.4916859e-08 1.7237276e-08 -1.8917638e-08 -1590.6298 0 Loop time of 1.86203 on 1 procs for 898 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 = -1590.59912762 -1590.62977073 -1590.62977073 Force two-norm initial, final = 8.67404 6.30292e-11 Force max component initial, final = 8.2984 2.1739e-11 Final line search alpha, max atom move = 1 2.1739e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3907 | 1.3907 | 1.3907 | 0.0 | 74.69 Neigh | 0.22885 | 0.22885 | 0.22885 | 0.0 | 12.29 Comm | 0.077665 | 0.077665 | 0.077665 | 0.0 | 4.17 Output | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.02 Modify | 0.0014503 | 0.0014503 | 0.0014503 | 0.0 | 0.08 Other | | 0.1629 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 289632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289632 -1589.9448 -1589.9448 2942.9431 -2190.0383 2515.7618 8503.1058 -1589.9448 0 289700 -1589.9859 -1589.9859 238.09233 361.86398 123.22364 229.18938 -1589.9859 0 289800 -1589.9873 -1589.9873 9.5711121 -9.7190626 10.631367 27.801032 -1589.9873 0 289900 -1589.9873 -1589.9873 -17.019542 -12.008751 -24.62846 -14.421416 -1589.9873 0 290000 -1589.9873 -1589.9873 -0.54675584 -0.52145379 -0.3988957 -0.71991802 -1589.9873 0 290100 -1589.9873 -1589.9873 0.10209243 0.10629434 0.030310878 0.16967206 -1589.9873 0 290200 -1589.9873 -1589.9873 -0.0049969387 -0.003074901 -0.0098087892 -0.0021071259 -1589.9873 0 290300 -1589.9873 -1589.9873 -0.00098978605 -0.0013587923 0.00064147478 -0.0022520407 -1589.9873 0 290400 -1589.9873 -1589.9873 6.0121215e-07 -2.2153132e-06 1.5650924e-06 2.4538573e-06 -1589.9873 0 290487 -1589.9873 -1589.9873 1.4190596e-07 2.7521118e-07 1.8934598e-07 -3.8839289e-08 -1589.9873 0 Loop time of 1.87508 on 1 procs for 855 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 = -1589.94482928 -1589.98730761 -1589.98730761 Force two-norm initial, final = 10.8886 3.87846e-10 Force max component initial, final = 9.77418 3.16497e-10 Final line search alpha, max atom move = 1 3.16497e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3507 | 1.3507 | 1.3507 | 0.0 | 72.04 Neigh | 0.23733 | 0.23733 | 0.23733 | 0.0 | 12.66 Comm | 0.096021 | 0.096021 | 0.096021 | 0.0 | 5.12 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.02 Modify | 0.0014708 | 0.0014708 | 0.0014708 | 0.0 | 0.08 Other | | 0.1891 | | | 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: 59699 ave 59699 max 59699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59699 Ave neighs/atom = 514.647 Neighbor list builds = 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 : 290487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290487 -1589.2408 -1589.2408 3210.6622 -1966.066 2341.701 9256.3517 -1589.2408 0 290500 -1589.2811 -1589.2811 612.84985 335.86408 883.39624 619.28922 -1589.2811 0 290600 -1589.2905 -1589.2905 -101.64359 37.795327 -129.97881 -212.74728 -1589.2905 0 290700 -1589.2906 -1589.2906 -3.5715386 -2.2272991 -13.708159 5.2208421 -1589.2906 0 290800 -1589.2906 -1589.2906 -3.0613204 1.5683878 1.4318176 -12.184167 -1589.2906 0 290900 -1589.2906 -1589.2906 -0.50555852 -0.22767838 -1.196047 -0.092950203 -1589.2906 0 291000 -1589.2906 -1589.2906 -0.2498619 -0.18663489 -0.011807353 -0.55114344 -1589.2906 0 291100 -1589.2906 -1589.2906 -0.12929421 -0.24041495 -0.033325298 -0.11414239 -1589.2906 0 291200 -1589.2906 -1589.2906 -0.080871035 0.009536368 -0.3726468 0.12049733 -1589.2906 0 291300 -1589.2906 -1589.2906 0.0022167612 0.007469192 0.012003276 -0.012822185 -1589.2906 0 291320 -1589.2906 -1589.2906 0.0016819731 0.0018874384 0.0022514137 0.00090706729 -1589.2906 0 Loop time of 1.87434 on 1 procs for 833 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 = -1589.24084854 -1589.29058094 -1589.29058094 Force two-norm initial, final = 11.6434 3.97353e-06 Force max component initial, final = 10.643 2.58928e-06 Final line search alpha, max atom move = 1 2.58928e-06 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3697 | 1.3697 | 1.3697 | 0.0 | 73.08 Neigh | 0.24687 | 0.24687 | 0.24687 | 0.0 | 13.17 Comm | 0.082783 | 0.082783 | 0.082783 | 0.0 | 4.42 Output | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.02 Modify | 0.0013912 | 0.0013912 | 0.0013912 | 0.0 | 0.07 Other | | 0.1731 | | | 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: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 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 : 291320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291320 -1588.5805 -1588.5805 3101.3303 -1715.1924 2033.3256 8985.8578 -1588.5805 0 291400 -1588.6258 -1588.6258 -430.25868 -626.05987 -660.71265 -4.0035237 -1588.6258 0 291500 -1588.6262 -1588.6262 -12.032408 -20.453269 -5.4797458 -10.164209 -1588.6262 0 291600 -1588.6262 -1588.6262 -0.79167435 0.79902529 0.92905659 -4.1031049 -1588.6262 0 291700 -1588.6262 -1588.6262 3.6729398 7.2804224 0.32498222 3.4134147 -1588.6262 0 291800 -1588.6262 -1588.6262 -0.065587615 -0.025794343 -0.36939442 0.19842592 -1588.6262 0 291900 -1588.6262 -1588.6262 0.40895288 0.474345 0.7897485 -0.037234856 -1588.6262 0 292000 -1588.6262 -1588.6262 -0.027232943 -0.075346604 -0.014684421 0.0083321948 -1588.6262 0 292100 -1588.6262 -1588.6262 0.00062958467 0.00042465324 0.00085358048 0.00061052028 -1588.6262 0 292200 -1588.6262 -1588.6262 7.3616557e-05 -4.455915e-05 -3.3006997e-06 0.00026870952 -1588.6262 0 292282 -1588.6262 -1588.6262 3.2616833e-07 1.7631194e-06 1.6786541e-06 -2.4632685e-06 -1588.6262 0 Loop time of 2.11825 on 1 procs for 962 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 = -1588.58052772 -1588.62623144 -1588.62623144 Force two-norm initial, final = 11.1919 7.48272e-09 Force max component initial, final = 10.3352 2.83304e-09 Final line search alpha, max atom move = 1 2.83304e-09 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5001 | 1.5001 | 1.5001 | 0.0 | 70.82 Neigh | 0.30759 | 0.30759 | 0.30759 | 0.0 | 14.52 Comm | 0.11806 | 0.11806 | 0.11806 | 0.0 | 5.57 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.02 Modify | 0.0015457 | 0.0015457 | 0.0015457 | 0.0 | 0.07 Other | | 0.1905 | | | 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: 59668 ave 59668 max 59668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59668 Ave neighs/atom = 514.379 Neighbor list builds = 213 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292282 -1588.0103 -1588.0103 2697.3676 -1411.2788 1646.9941 7856.3874 -1588.0103 0 292300 -1588.041 -1588.041 397.42622 156.05123 648.8944 387.33302 -1588.041 0 292400 -1588.0452 -1588.0452 25.081891 70.213557 -122.98778 128.0199 -1588.0452 0 292500 -1588.0454 -1588.0454 19.294354 26.886694 8.8034323 22.192934 -1588.0454 0 292600 -1588.0454 -1588.0454 4.2740895 2.6622229 6.2115472 3.9484985 -1588.0454 0 292700 -1588.0454 -1588.0454 3.9902168 5.7643136 13.20434 -6.9980033 -1588.0454 0 292800 -1588.0454 -1588.0454 -0.079540195 0.30885057 -0.41715485 -0.1303163 -1588.0454 0 292900 -1588.0454 -1588.0454 1.3094286 2.6916374 0.96006516 0.27658332 -1588.0454 0 292966 -1588.0454 -1588.0454 0.39149018 0.87344556 0.033881587 0.2671434 -1588.0454 0 Loop time of 1.68818 on 1 procs for 684 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 = -1588.01027184 -1588.0453573 -1588.0453573 Force two-norm initial, final = 9.73793 0.00113398 Force max component initial, final = 9.0389 0.00100526 Final line search alpha, max atom move = 1 0.00100526 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.242 | 1.242 | 1.242 | 0.0 | 73.57 Neigh | 0.22148 | 0.22148 | 0.22148 | 0.0 | 13.12 Comm | 0.091411 | 0.091411 | 0.091411 | 0.0 | 5.41 Output | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.04 Modify | 0.0011384 | 0.0011384 | 0.0011384 | 0.0 | 0.07 Other | | 0.1315 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59588 ave 59588 max 59588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59588 Ave neighs/atom = 513.69 Neighbor list builds = 181 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 : 292966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292966 -1587.5531 -1587.5531 2217.8264 -1055.0497 1299.4082 6409.1208 -1587.5531 0 293000 -1587.5749 -1587.5749 254.846 824.46785 816.24775 -876.17759 -1587.5749 0 293100 -1587.5763 -1587.5763 42.306624 139.4128 -38.742811 26.24988 -1587.5763 0 293200 -1587.5763 -1587.5763 -9.609049 -7.2350954 -34.850853 13.258801 -1587.5763 0 293300 -1587.5763 -1587.5763 -0.84692034 -1.9561617 -1.4859804 0.90138113 -1587.5763 0 293400 -1587.5763 -1587.5763 -0.06930925 -0.09859302 -0.22305814 0.11372341 -1587.5763 0 293468 -1587.5763 -1587.5763 -0.042386441 -0.05719603 0.1830884 -0.25305169 -1587.5763 0 Loop time of 2.27239 on 1 procs for 502 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 = -1587.55309889 -1587.57630804 -1587.57630804 Force two-norm initial, final = 7.91041 0.000472847 Force max component initial, final = 7.37581 0.000291214 Final line search alpha, max atom move = 1 0.000291214 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4699 | 1.4699 | 1.4699 | 0.0 | 64.68 Neigh | 0.50065 | 0.50065 | 0.50065 | 0.0 | 22.03 Comm | 0.08249 | 0.08249 | 0.08249 | 0.0 | 3.63 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.04 Other | | 0.2181 | | | 9.60 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: 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 = 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 : 293468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293468 -1587.2205 -1587.2205 1633.9217 -772.53829 958.44156 4715.8618 -1587.2205 0 293500 -1587.2321 -1587.2321 213.13195 -276.51988 404.83362 511.08211 -1587.2321 0 293600 -1587.2331 -1587.2331 -34.656904 -55.144668 -11.406505 -37.419539 -1587.2331 0 293700 -1587.2331 -1587.2331 -7.9155593 -8.3225305 -3.0473379 -12.376809 -1587.2331 0 293800 -1587.2331 -1587.2331 0.051174438 -0.07100261 0.18765654 0.036869386 -1587.2331 0 293900 -1587.2331 -1587.2331 -0.0003135253 0.0060521501 -0.0068039469 -0.00018877913 -1587.2331 0 293970 -1587.2331 -1587.2331 -4.851032e-05 0.00079162791 -0.0011110011 0.00017384225 -1587.2331 0 Loop time of 2.05184 on 1 procs for 502 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 = -1587.22053401 -1587.2330956 -1587.2330956 Force two-norm initial, final = 5.81684 1.58684e-06 Force max component initial, final = 5.42841 1.27907e-06 Final line search alpha, max atom move = 1 1.27907e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4002 | 1.4002 | 1.4002 | 0.0 | 68.24 Neigh | 0.39381 | 0.39381 | 0.39381 | 0.0 | 19.19 Comm | 0.09803 | 0.09803 | 0.09803 | 0.0 | 4.78 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.04 Other | | 0.1586 | | | 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: 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 = 171 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 : 293970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293970 -1587.0174 -1587.0174 979.2227 -468.80298 542.07508 2864.396 -1587.0174 0 294000 -1587.0217 -1587.0217 -170.16357 -347.90433 -123.01075 -39.575642 -1587.0217 0 294100 -1587.0221 -1587.0221 -18.950697 -18.816944 -30.31736 -7.717788 -1587.0221 0 294200 -1587.0221 -1587.0221 -3.5632872 -10.731724 -0.4378798 0.47974185 -1587.0221 0 294300 -1587.0221 -1587.0221 -0.29762775 0.715021 -2.6146241 1.0067198 -1587.0221 0 294400 -1587.0221 -1587.0221 0.19627245 0.022871572 0.28017505 0.28577072 -1587.0221 0 294500 -1587.0221 -1587.0221 -0.0064255786 -0.14246404 0.032594605 0.090592701 -1587.0221 0 294600 -1587.0221 -1587.0221 -0.0039030409 0.017864697 -0.0093014264 -0.020272393 -1587.0221 0 294700 -1587.0221 -1587.0221 0.00072720889 -0.0036481553 0.0020554404 0.0037743415 -1587.0221 0 294800 -1587.0221 -1587.0221 8.4890976e-05 7.4927346e-05 7.4502583e-05 0.000105243 -1587.0221 0 294900 -1587.0221 -1587.0221 3.2035958e-07 3.2424754e-07 9.4729127e-08 5.4210207e-07 -1587.0221 0 294935 -1587.0221 -1587.0221 5.1126946e-08 1.7798534e-09 1.5021054e-07 1.3904392e-09 -1587.0221 0 Loop time of 3.58251 on 1 procs for 965 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 = -1587.01735794 -1587.02210871 -1587.02210871 Force two-norm initial, final = 3.52621 1.92335e-10 Force max component initial, final = 3.29777 1.72954e-10 Final line search alpha, max atom move = 1 1.72954e-10 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6606 | 2.6606 | 2.6606 | 0.0 | 74.27 Neigh | 0.36492 | 0.36492 | 0.36492 | 0.0 | 10.19 Comm | 0.21404 | 0.21404 | 0.21404 | 0.0 | 5.97 Output | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.02 Modify | 0.0020258 | 0.0020258 | 0.0020258 | 0.0 | 0.06 Other | | 0.3402 | | | 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: 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 = 135 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 : 294935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294935 -1586.9449 -1586.9449 344.8679 -203.53487 196.70524 1041.4333 -1586.9449 0 295000 -1586.9455 -1586.9455 7.8612322 -1.4600495 9.3383829 15.705363 -1586.9455 0 295100 -1586.9455 -1586.9455 -0.11784638 -2.502318 7.4474192 -5.2986403 -1586.9455 0 295200 -1586.9455 -1586.9455 0.65460139 1.0676074 -0.18930103 1.0854978 -1586.9455 0 295300 -1586.9455 -1586.9455 0.37696507 0.61934851 0.006442131 0.50510456 -1586.9455 0 295400 -1586.9455 -1586.9455 -0.11088601 -0.19750726 -0.10680099 -0.028349771 -1586.9455 0 295500 -1586.9455 -1586.9455 -0.12248243 -0.19733115 -0.083422362 -0.086693787 -1586.9455 0 295600 -1586.9455 -1586.9455 -0.10898193 -0.19556903 -0.046733381 -0.084643364 -1586.9455 0 295700 -1586.9455 -1586.9455 -0.021196925 -0.025699598 -0.016379537 -0.021511641 -1586.9455 0 295800 -1586.9455 -1586.9455 -0.00062263307 -0.0030289451 -4.6524137e-05 0.00120757 -1586.9455 0 295841 -1586.9455 -1586.9455 0.00016506247 0.00046421802 -0.00025263455 0.00028360395 -1586.9455 0 Loop time of 2.9691 on 1 procs for 906 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 = -1586.94487487 -1586.94551574 -1586.94551574 Force two-norm initial, final = 1.28861 6.92846e-07 Force max component initial, final = 1.19913 5.34534e-07 Final line search alpha, max atom move = 1 5.34534e-07 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3623 | 2.3623 | 2.3623 | 0.0 | 79.56 Neigh | 0.14777 | 0.14777 | 0.14777 | 0.0 | 4.98 Comm | 0.18107 | 0.18107 | 0.18107 | 0.0 | 6.10 Output | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.02 Modify | 0.0016737 | 0.0016737 | 0.0016737 | 0.0 | 0.06 Other | | 0.2758 | | | 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: 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 = 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 : 295841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295841 -1587.0028 -1587.0028 -289.0913 83.805637 -153.62407 -797.45546 -1587.0028 0 295900 -1587.0031 -1587.0031 39.684131 40.659018 45.097663 33.295713 -1587.0031 0 296000 -1587.0031 -1587.0031 -0.37906315 0.62424597 1.5126699 -3.2741053 -1587.0031 0 296100 -1587.0031 -1587.0031 -0.31710163 -0.36558887 -0.36842342 -0.2172926 -1587.0031 0 296167 -1587.0031 -1587.0031 -0.11274911 -0.078450082 0.075363715 -0.33516096 -1587.0031 0 Loop time of 0.730414 on 1 procs for 326 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 = -1587.00278013 -1587.00312666 -1587.00312666 Force two-norm initial, final = 0.971118 0.000413037 Force max component initial, final = 0.91824 0.000385926 Final line search alpha, max atom move = 1 0.000385926 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49811 | 0.49811 | 0.49811 | 0.0 | 68.20 Neigh | 0.12943 | 0.12943 | 0.12943 | 0.0 | 17.72 Comm | 0.036126 | 0.036126 | 0.036126 | 0.0 | 4.95 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.09 Other | | 0.06598 | | | 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: 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 = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296167 -1587.1915 -1587.1915 -816.07951 491.10303 -468.30179 -2471.0398 -1587.1915 0 296200 -1587.1949 -1587.1949 -139.64836 143.7936 -444.99723 -117.74147 -1587.1949 0 296300 -1587.1952 -1587.1952 -4.7018294 2.6854967 -5.1044798 -11.686505 -1587.1952 0 296400 -1587.1952 -1587.1952 0.7712364 -3.6878883 2.5695417 3.4320559 -1587.1952 0 296500 -1587.1952 -1587.1952 0.42013886 0.50967021 -0.79252405 1.5432704 -1587.1952 0 296600 -1587.1952 -1587.1952 -0.38468661 0.0063433406 -0.54291528 -0.6174879 -1587.1952 0 296700 -1587.1952 -1587.1952 -0.15892939 -0.39279938 -0.0840293 4.0492276e-05 -1587.1952 0 296800 -1587.1952 -1587.1952 -0.037557023 -0.01467888 -0.072282643 -0.025709547 -1587.1952 0 296851 -1587.1952 -1587.1952 0.016846484 0.041612108 0.010151583 -0.0012242385 -1587.1952 0 Loop time of 1.73554 on 1 procs for 684 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 = -1587.19147292 -1587.19519076 -1587.19519076 Force two-norm initial, final = 3.05844 7.16874e-05 Force max component initial, final = 2.84522 4.79079e-05 Final line search alpha, max atom move = 1 4.79079e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2518 | 1.2518 | 1.2518 | 0.0 | 72.13 Neigh | 0.23383 | 0.23383 | 0.23383 | 0.0 | 13.47 Comm | 0.07917 | 0.07917 | 0.07917 | 0.0 | 4.56 Output | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.03 Modify | 0.0012712 | 0.0012712 | 0.0012712 | 0.0 | 0.07 Other | | 0.169 | | | 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: 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 = 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 : 296851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296851 -1587.5099 -1587.5099 -1348.687 750.56227 -725.60597 -4071.0173 -1587.5099 0 296900 -1587.5198 -1587.5198 -408.52826 -352.2811 -487.95937 -385.34431 -1587.5198 0 297000 -1587.5203 -1587.5203 -21.505652 19.857987 -51.072552 -33.302392 -1587.5203 0 297100 -1587.5203 -1587.5203 -1.5900451 -6.3848301 0.060016027 1.5546788 -1587.5203 0 297200 -1587.5203 -1587.5203 -1.5977749 -4.5974404 -1.0372165 0.84133219 -1587.5203 0 297300 -1587.5203 -1587.5203 0.84944174 0.51398588 1.0804555 0.95388385 -1587.5203 0 297400 -1587.5203 -1587.5203 -0.0028449109 0.0052944534 -0.030260726 0.01643154 -1587.5203 0 297493 -1587.5203 -1587.5203 -0.0022816781 -0.0029327879 -0.0024105794 -0.001501667 -1587.5203 0 Loop time of 2.49929 on 1 procs for 642 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 = -1587.5098764 -1587.520288 -1587.520288 Force two-norm initial, final = 5.02153 6.32001e-06 Force max component initial, final = 4.68703 3.37594e-06 Final line search alpha, max atom move = 1 3.37594e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8253 | 1.8253 | 1.8253 | 0.0 | 73.03 Neigh | 0.32605 | 0.32605 | 0.32605 | 0.0 | 13.05 Comm | 0.12729 | 0.12729 | 0.12729 | 0.0 | 5.09 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0012667 | 0.0012667 | 0.0012667 | 0.0 | 0.05 Other | | 0.2191 | | | 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: 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 = 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 : 297493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297493 -1587.9523 -1587.9523 -1913.395 956.80691 -1110.4997 -5586.4921 -1587.9523 0 297500 -1587.9661 -1587.9661 -309.66768 -437.70209 -314.37281 -176.92813 -1587.9661 0 297600 -1587.9723 -1587.9723 -92.092867 -269.83301 43.056289 -49.501886 -1587.9723 0 297700 -1587.9724 -1587.9724 6.5906183 7.3851541 10.300026 2.0866743 -1587.9724 0 297800 -1587.9724 -1587.9724 2.7059982 -6.028611 7.4273263 6.7192793 -1587.9724 0 297900 -1587.9724 -1587.9724 0.17956412 0.43950118 -2.5388039 2.637995 -1587.9724 0 298000 -1587.9724 -1587.9724 -0.34415356 0.02050667 -0.11068978 -0.94227758 -1587.9724 0 298053 -1587.9724 -1587.9724 0.13064618 0.0028472376 0.38286414 0.0062271727 -1587.9724 0 Loop time of 2.29694 on 1 procs for 560 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 = -1587.95232381 -1587.97237733 -1587.97237733 Force two-norm initial, final = 6.90001 0.000465328 Force max component initial, final = 6.43083 0.000440645 Final line search alpha, max atom move = 1 0.000440645 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6563 | 1.6563 | 1.6563 | 0.0 | 72.11 Neigh | 0.38524 | 0.38524 | 0.38524 | 0.0 | 16.77 Comm | 0.082261 | 0.082261 | 0.082261 | 0.0 | 3.58 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.02 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.05 Other | | 0.1717 | | | 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: 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 = 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 : 298053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298053 -1588.5078 -1588.5078 -2349.9728 1198.0295 -1423.7718 -6824.1761 -1588.5078 0 298100 -1588.537 -1588.537 218.20991 -393.65773 -109.19922 1157.4867 -1588.537 0 298200 -1588.5386 -1588.5386 28.946732 67.698117 19.279869 -0.13778881 -1588.5386 0 298300 -1588.5386 -1588.5386 -10.040884 -5.0664859 9.3463851 -34.40255 -1588.5386 0 298400 -1588.5386 -1588.5386 -1.2131398 -2.2993686 5.3850491 -6.7250998 -1588.5386 0 298500 -1588.5386 -1588.5386 0.031352146 0.8887992 0.27808334 -1.0728261 -1588.5386 0 298600 -1588.5386 -1588.5386 -0.015031771 -0.13165558 0.3039559 -0.21739563 -1588.5386 0 298700 -1588.5386 -1588.5386 -0.16023577 -0.21279638 -0.085783826 -0.1821271 -1588.5386 0 298800 -1588.5386 -1588.5386 -5.0635739e-05 0.00031121309 0.00024782975 -0.00071095006 -1588.5386 0 298900 -1588.5386 -1588.5386 -1.4386357e-05 -7.2332991e-06 -2.4427682e-06 -3.3483005e-05 -1588.5386 0 298970 -1588.5386 -1588.5386 5.6207008e-07 7.9554942e-07 1.8622648e-07 7.0443434e-07 -1588.5386 0 Loop time of 3.19862 on 1 procs for 917 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 = -1588.50776996 -1588.53858072 -1588.53858072 Force two-norm initial, final = 8.45401 1.25479e-09 Force max component initial, final = 7.85385 9.15273e-10 Final line search alpha, max atom move = 1 9.15273e-10 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1771 | 2.1771 | 2.1771 | 0.0 | 68.07 Neigh | 0.50603 | 0.50603 | 0.50603 | 0.0 | 15.82 Comm | 0.19932 | 0.19932 | 0.19932 | 0.0 | 6.23 Output | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.01 Modify | 0.0018494 | 0.0018494 | 0.0018494 | 0.0 | 0.06 Other | | 0.3138 | | | 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 212 Dangerous builds = 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 : 298970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298970 -1589.154 -1589.154 -2703.2937 1446.0661 -1743.3979 -7812.5493 -1589.154 0 299000 -1589.1907 -1589.1907 -813.63558 -1609.5702 -667.16905 -164.16753 -1589.1907 0 299100 -1589.1945 -1589.1945 -18.684448 -22.917655 -14.868963 -18.266726 -1589.1945 0 299200 -1589.1947 -1589.1947 12.643273 5.6676169 48.573632 -16.311429 -1589.1947 0 299300 -1589.1947 -1589.1947 2.6918748 0.54210957 3.0518806 4.4816343 -1589.1947 0 299400 -1589.1947 -1589.1947 1.3523552 2.8463259 1.0101895 0.20055014 -1589.1947 0 299500 -1589.1947 -1589.1947 0.39639181 0.5276595 0.057106775 0.60440917 -1589.1947 0 299600 -1589.1947 -1589.1947 0.024089356 -0.06582836 0.070718359 0.067378068 -1589.1947 0 299700 -1589.1947 -1589.1947 0.033630772 -0.05140451 -0.048766782 0.20106361 -1589.1947 0 299800 -1589.1947 -1589.1947 -0.002275138 0.0005861752 -0.0015331942 -0.0058783951 -1589.1947 0 299900 -1589.1947 -1589.1947 2.3501741e-05 -0.00028482859 -0.0011136631 0.0014689969 -1589.1947 0 300000 -1589.1947 -1589.1947 0.00039390118 0.0011092606 0.00032316383 -0.00025072092 -1589.1947 0 300100 -1589.1947 -1589.1947 4.8484841e-07 1.0041062e-06 1.3509715e-06 -9.0053247e-07 -1589.1947 0 300110 -1589.1947 -1589.1947 7.0795907e-08 8.5802421e-08 7.9844531e-08 4.6740768e-08 -1589.1947 0 Loop time of 3.98141 on 1 procs for 1140 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 = -1589.15402757 -1589.19473536 -1589.19473536 Force two-norm initial, final = 9.71666 2.26953e-10 Force max component initial, final = 8.98891 9.86819e-11 Final line search alpha, max atom move = 1 9.86819e-11 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8874 | 2.8874 | 2.8874 | 0.0 | 72.52 Neigh | 0.42802 | 0.42802 | 0.42802 | 0.0 | 10.75 Comm | 0.1985 | 0.1985 | 0.1985 | 0.0 | 4.99 Output | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.02 Modify | 0.0021701 | 0.0021701 | 0.0021701 | 0.0 | 0.05 Other | | 0.4647 | | | 11.67 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: 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 = 254 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300110 -1589.8482 -1589.8482 -2849.4228 1713.0959 -2006.254 -8255.1103 -1589.8482 0 300200 -1589.8936 -1589.8936 16.368672 101.61418 70.339863 -122.84803 -1589.8936 0 300300 -1589.8938 -1589.8938 -25.330038 10.856894 -44.320358 -42.52665 -1589.8938 0 300400 -1589.8939 -1589.8939 -0.17282805 -0.64225938 -1.1031202 1.2268954 -1589.8939 0 300500 -1589.8939 -1589.8939 -3.6750463 -6.2490432 -6.8572918 2.0811961 -1589.8939 0 300600 -1589.8939 -1589.8939 -0.13115444 4.8429191 -4.9099699 -0.3264125 -1589.8939 0 300700 -1589.8939 -1589.8939 -0.47701106 -2.6571306 1.0938846 0.13221279 -1589.8939 0 300800 -1589.8939 -1589.8939 -0.36230384 0.071780952 -0.5744108 -0.58428169 -1589.8939 0 300900 -1589.8939 -1589.8939 0.0021936832 -0.025524832 0.033723831 -0.0016179496 -1589.8939 0 301000 -1589.8939 -1589.8939 0.053140209 0.099279795 0.061624832 -0.0014840018 -1589.8939 0 301100 -1589.8939 -1589.8939 -0.0017094503 0.041100015 -0.01131814 -0.034910226 -1589.8939 0 301200 -1589.8939 -1589.8939 0.00030606086 0.0078215752 -0.0037715853 -0.0031318073 -1589.8939 0 301215 -1589.8939 -1589.8939 -0.0014710867 -0.001261454 -0.0035057041 0.00035389794 -1589.8939 0 Loop time of 4.34729 on 1 procs for 1105 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 = -1589.84819649 -1589.89387268 -1589.89387268 Force two-norm initial, final = 10.3436 4.31364e-06 Force max component initial, final = 9.49521 4.03141e-06 Final line search alpha, max atom move = 1 4.03141e-06 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2065 | 3.2065 | 3.2065 | 0.0 | 73.76 Neigh | 0.53136 | 0.53136 | 0.53136 | 0.0 | 12.22 Comm | 0.21267 | 0.21267 | 0.21267 | 0.0 | 4.89 Output | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.02 Modify | 0.0024347 | 0.0024347 | 0.0024347 | 0.0 | 0.06 Other | | 0.3936 | | | 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: 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 = 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 : 301215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301215 -1590.5138 -1590.5138 -2659.0876 1957.5726 -2194.1007 -7740.7348 -1590.5138 0 301300 -1590.554 -1590.554 -227.15123 -60.400827 1.0924201 -622.14527 -1590.554 0 301400 -1590.5548 -1590.5548 -11.870589 -44.607107 -14.695402 23.690741 -1590.5548 0 301500 -1590.5548 -1590.5548 -1.4183656 -15.064403 12.381207 -1.5718999 -1590.5548 0 301600 -1590.5548 -1590.5548 3.1735925 1.789032 5.5556694 2.1760761 -1590.5548 0 301700 -1590.5548 -1590.5548 1.0355651 -1.7564303 5.4268769 -0.56375139 -1590.5548 0 301800 -1590.5548 -1590.5548 0.011333957 0.011577955 0.012255896 0.010168021 -1590.5548 0 301900 -1590.5548 -1590.5548 -0.00056395842 -0.0031770926 0.0041022975 -0.0026170802 -1590.5548 0 302000 -1590.5548 -1590.5548 9.2737666e-07 1.4519558e-06 2.8241263e-07 1.0477616e-06 -1590.5548 0 302098 -1590.5548 -1590.5548 1.5016431e-07 2.4529774e-07 1.7508627e-07 3.0108913e-08 -1590.5548 0 Loop time of 3.08812 on 1 procs for 883 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 = -1590.5137667 -1590.55477485 -1590.55477485 Force two-norm initial, final = 9.87349 3.54369e-10 Force max component initial, final = 8.90079 2.81928e-10 Final line search alpha, max atom move = 1 2.81928e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2303 | 2.2303 | 2.2303 | 0.0 | 72.22 Neigh | 0.40577 | 0.40577 | 0.40577 | 0.0 | 13.14 Comm | 0.11369 | 0.11369 | 0.11369 | 0.0 | 3.68 Output | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.01 Modify | 0.0017011 | 0.0017011 | 0.0017011 | 0.0 | 0.06 Other | | 0.3364 | | | 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 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 : 302098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302098 -1591.0351 -1591.0351 -2048.6296 2096.4939 -2284.7681 -5957.6147 -1591.0351 0 302100 -1591.0368 -1591.0368 -900.86912 -1502.5541 -1034.3636 -165.6897 -1591.0368 0 302200 -1591.0592 -1591.0592 -2.6737549 45.204548 -43.63397 -9.591843 -1591.0592 0 302300 -1591.0595 -1591.0595 -3.07701 -0.41877929 -0.93057034 -7.8816805 -1591.0595 0 302400 -1591.0595 -1591.0595 2.6358399 3.9824247 1.2730059 2.6520891 -1591.0595 0 302500 -1591.0595 -1591.0595 -0.060422189 0.61379391 -0.37367588 -0.4213846 -1591.0595 0 302600 -1591.0595 -1591.0595 -0.85461908 -1.3307126 -1.0022925 -0.23085211 -1591.0595 0 302700 -1591.0595 -1591.0595 -0.30440125 -0.22877201 -0.51392133 -0.1705104 -1591.0595 0 302800 -1591.0595 -1591.0595 -0.058316968 -0.085424275 -0.040262202 -0.049264426 -1591.0595 0 302900 -1591.0595 -1591.0595 -0.0017544408 -0.0035647591 -0.013293786 0.011595223 -1591.0595 0 303000 -1591.0595 -1591.0595 -3.5785816e-05 -0.00045651186 0.00036089713 -1.1742723e-05 -1591.0595 0 303100 -1591.0595 -1591.0595 -4.8461929e-06 -2.5677625e-05 2.4270069e-05 -1.3131023e-05 -1591.0595 0 303159 -1591.0595 -1591.0595 1.619356e-06 8.6913316e-06 4.876289e-07 -4.3208925e-06 -1591.0595 0 Loop time of 2.24021 on 1 procs for 1061 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 = -1591.03510575 -1591.0594886 -1591.0594886 Force two-norm initial, final = 7.98272 1.52884e-08 Force max component initial, final = 6.84848 9.98689e-09 Final line search alpha, max atom move = 1 9.98689e-09 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6758 | 1.6758 | 1.6758 | 0.0 | 74.81 Neigh | 0.20169 | 0.20169 | 0.20169 | 0.0 | 9.00 Comm | 0.097494 | 0.097494 | 0.097494 | 0.0 | 4.35 Output | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.03 Modify | 0.0033948 | 0.0033948 | 0.0033948 | 0.0 | 0.15 Other | | 0.2612 | | | 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 154 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 : 303159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303159 -1591.2633 -1591.2633 -836.03615 2216.3856 -2154.7117 -2569.7823 -1591.2633 0 303200 -1591.2678 -1591.2678 191.98268 -52.296775 424.80628 203.43854 -1591.2678 0 303300 -1591.2681 -1591.2681 -16.239687 -39.964839 -0.88244687 -7.8717765 -1591.2681 0 303400 -1591.2681 -1591.2681 -1.3018847 -0.49239273 2.9510594 -6.3643208 -1591.2681 0 303500 -1591.2681 -1591.2681 -0.14196552 -0.011309242 -0.3214576 -0.09312972 -1591.2681 0 303600 -1591.2681 -1591.2681 0.048146874 0.15800248 -0.014538178 0.00097632458 -1591.2681 0 303700 -1591.2681 -1591.2681 0.018522618 -0.0033971797 0.05739943 0.0015656022 -1591.2681 0 303800 -1591.2681 -1591.2681 0.019712784 0.024428956 -0.0084409701 0.043150366 -1591.2681 0 303900 -1591.2681 -1591.2681 -0.00015845984 0.00039419153 0.00061722797 -0.001486799 -1591.2681 0 304000 -1591.2681 -1591.2681 2.5488605e-06 1.5048275e-05 7.9990777e-06 -1.5400771e-05 -1591.2681 0 304100 -1591.2681 -1591.2681 -4.2630934e-07 -7.8672885e-07 -5.5889493e-07 6.6695758e-08 -1591.2681 0 304161 -1591.2681 -1591.2681 1.4328212e-07 3.7567621e-07 1.0908213e-07 -5.4911976e-08 -1591.2681 0 Loop time of 2.18859 on 1 procs for 1002 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 = -1591.26330103 -1591.26812243 -1591.26812243 Force two-norm initial, final = 4.70332 4.57521e-10 Force max component initial, final = 2.95343 4.31647e-10 Final line search alpha, max atom move = 1 4.31647e-10 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.644 | 1.644 | 1.644 | 0.0 | 75.12 Neigh | 0.20759 | 0.20759 | 0.20759 | 0.0 | 9.49 Comm | 0.11472 | 0.11472 | 0.11472 | 0.0 | 5.24 Output | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.03 Modify | 0.0018663 | 0.0018663 | 0.0018663 | 0.0 | 0.09 Other | | 0.2198 | | | 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: 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 = 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 : 304161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304161 -1591.0703 -1591.0703 877.07947 2147.3004 -1802.4084 2286.3464 -1591.0703 0 304200 -1591.0736 -1591.0736 -39.070758 -40.685727 -77.622434 1.0958859 -1591.0736 0 304300 -1591.0738 -1591.0738 -5.9823023 4.5708459 -9.9652753 -12.552478 -1591.0738 0 304400 -1591.0738 -1591.0738 0.67175299 -1.3946246 2.5795234 0.8303602 -1591.0738 0 304500 -1591.0738 -1591.0738 0.24931661 1.3344266 0.31233259 -0.89880934 -1591.0738 0 304600 -1591.0738 -1591.0738 -0.29981858 -0.28021492 -0.34889093 -0.2703499 -1591.0738 0 304700 -1591.0738 -1591.0738 -0.049682735 -0.0098046223 -0.062973083 -0.076270499 -1591.0738 0 304800 -1591.0738 -1591.0738 -0.032657144 -0.022261889 -0.049493636 -0.026215908 -1591.0738 0 304897 -1591.0738 -1591.0738 -6.218489e-05 -0.00048513846 -0.00065763423 0.00095621802 -1591.0738 0 Loop time of 2.03535 on 1 procs for 736 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 = -1591.07029972 -1591.07384449 -1591.07384449 Force two-norm initial, final = 4.23077 1.52744e-06 Force max component initial, final = 2.62746 1.09887e-06 Final line search alpha, max atom move = 1 1.09887e-06 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6161 | 1.6161 | 1.6161 | 0.0 | 79.40 Neigh | 0.12576 | 0.12576 | 0.12576 | 0.0 | 6.18 Comm | 0.092381 | 0.092381 | 0.092381 | 0.0 | 4.54 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.02 Modify | 0.0012419 | 0.0012419 | 0.0012419 | 0.0 | 0.06 Other | | 0.1995 | | | 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: 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 = 111 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 : 304897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304897 -1590.4304 -1590.4304 2768.0883 1844.979 -1277.0812 7736.3671 -1590.4304 0 304900 -1590.4348 -1590.4348 3086.2989 860.11282 1609.2838 6789.5 -1590.4348 0 305000 -1590.4658 -1590.4658 -32.584167 -63.754444 -14.462012 -19.536046 -1590.4658 0 305100 -1590.4662 -1590.4662 -12.562429 -19.506054 -29.626736 11.445503 -1590.4662 0 305200 -1590.4662 -1590.4662 -11.785675 -23.454695 -18.949657 7.0473282 -1590.4662 0 305300 -1590.4662 -1590.4662 -0.37069132 -0.5045255 -0.25452183 -0.35302664 -1590.4662 0 305347 -1590.4662 -1590.4662 0.072678409 0.045746918 0.0994275 0.072860809 -1590.4662 0 Loop time of 2.21719 on 1 procs for 450 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 = -1590.43042035 -1590.46623084 -1590.46623084 Force two-norm initial, final = 9.63012 0.000154062 Force max component initial, final = 8.89134 0.000114309 Final line search alpha, max atom move = 1 0.000114309 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3861 | 1.3861 | 1.3861 | 0.0 | 62.51 Neigh | 0.49722 | 0.49722 | 0.49722 | 0.0 | 22.43 Comm | 0.11682 | 0.11682 | 0.11682 | 0.0 | 5.27 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.05 Other | | 0.2158 | | | 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 214 Dangerous builds = 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 : 305347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305347 -1589.4549 -1589.4549 4356.6724 1363.1296 -746.67664 12453.564 -1589.4549 0 305400 -1589.5389 -1589.5389 258.6472 217.71868 280.5855 277.63743 -1589.5389 0 305500 -1589.5422 -1589.5422 -59.327146 -95.089102 0.19727362 -83.089609 -1589.5422 0 305600 -1589.5423 -1589.5423 -3.6842105 -10.926453 -6.2516836 6.1255057 -1589.5423 0 305700 -1589.5423 -1589.5423 20.704498 17.667417 47.867711 -3.4216344 -1589.5423 0 305800 -1589.5423 -1589.5423 -5.8267441 -7.6437479 -4.0363156 -5.8001688 -1589.5423 0 305894 -1589.5423 -1589.5423 0.020637655 -0.12647358 0.049108381 0.13927817 -1589.5423 0 Loop time of 2.01224 on 1 procs for 547 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 = -1589.45494879 -1589.54226726 -1589.54226726 Force two-norm initial, final = 15.0353 0.000264853 Force max component initial, final = 14.3165 0.000160098 Final line search alpha, max atom move = 1 0.000160098 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3285 | 1.3285 | 1.3285 | 0.0 | 66.02 Neigh | 0.42952 | 0.42952 | 0.42952 | 0.0 | 21.35 Comm | 0.11386 | 0.11386 | 0.11386 | 0.0 | 5.66 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 0.06 Other | | 0.139 | | | 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: 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 = 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 : 305894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305894 -1588.3193 -1588.3193 5273.9496 690.44025 -286.72102 15418.13 -1588.3193 0 305900 -1588.4055 -1588.4055 -670.09199 -121.75008 -298.07961 -1590.4463 -1588.4055 0 306000 -1588.4469 -1588.4469 -181.04156 95.927797 -448.52097 -190.53152 -1588.4469 0 306100 -1588.4472 -1588.4472 -0.84531371 10.959303 -5.6119831 -7.8832613 -1588.4472 0 306200 -1588.4472 -1588.4472 4.5415747 1.115294 4.1588853 8.3505449 -1588.4472 0 306300 -1588.4472 -1588.4472 -2.6444386 -2.7713669 -1.7154806 -3.4464681 -1588.4472 0 306400 -1588.4472 -1588.4472 -0.16346101 -0.39800192 0.040778824 -0.13315993 -1588.4472 0 306500 -1588.4472 -1588.4472 -0.0087732205 0.0085258063 -0.020233425 -0.014612042 -1588.4472 0 306600 -1588.4472 -1588.4472 -0.0037993381 -0.0037729807 -0.0028964246 -0.0047286089 -1588.4472 0 306700 -1588.4472 -1588.4472 -3.3004388e-05 -2.7177928e-05 -3.1147383e-05 -4.0687853e-05 -1588.4472 0 Loop time of 2.38012 on 1 procs for 806 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 = -1588.31930462 -1588.44724748 -1588.44724748 Force two-norm initial, final = 18.4936 9.76779e-08 Force max component initial, final = 17.7317 4.67891e-08 Final line search alpha, max atom move = 1 4.67891e-08 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5689 | 1.5689 | 1.5689 | 0.0 | 65.92 Neigh | 0.43839 | 0.43839 | 0.43839 | 0.0 | 18.42 Comm | 0.11616 | 0.11616 | 0.11616 | 0.0 | 4.88 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.02 Modify | 0.0013692 | 0.0013692 | 0.0013692 | 0.0 | 0.06 Other | | 0.255 | | | 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 213 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 : 306700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306700 -1587.169 -1587.169 5578.8869 104.57758 55.534754 16576.548 -1587.169 0 306800 -1587.3117 -1587.3117 -229.21768 447.06849 -238.67326 -896.04827 -1587.3117 0 306900 -1587.3122 -1587.3122 -7.5663613 24.746423 -23.918412 -23.527095 -1587.3122 0 307000 -1587.3122 -1587.3122 18.912934 -3.0865342 32.999741 26.825595 -1587.3122 0 307100 -1587.3122 -1587.3122 -7.6086512 -17.730113 5.0961584 -10.191999 -1587.3122 0 307200 -1587.3122 -1587.3122 1.6470285 -0.27239653 1.9845783 3.2289037 -1587.3122 0 307300 -1587.3122 -1587.3122 0.042030696 -0.04181177 0.26162921 -0.093725351 -1587.3122 0 307400 -1587.3122 -1587.3122 -0.0058195795 0.032073862 -0.0080644362 -0.041468164 -1587.3122 0 307500 -1587.3122 -1587.3122 0.0054663604 -0.0084033026 -0.0087753384 0.033577722 -1587.3122 0 307600 -1587.3122 -1587.3122 6.9873952e-05 7.9676341e-05 5.8514705e-05 7.143081e-05 -1587.3122 0 307700 -1587.3122 -1587.3122 7.236131e-05 7.379637e-05 9.2326749e-05 5.0960812e-05 -1587.3122 0 307775 -1587.3122 -1587.3122 -3.7728515e-07 -4.0607245e-07 1.8714401e-06 -2.597223e-06 -1587.3122 0 Loop time of 4.4723 on 1 procs for 1075 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 = -1587.16904116 -1587.31219023 -1587.31219023 Force two-norm initial, final = 19.8493 5.29816e-09 Force max component initial, final = 19.0734 2.98823e-09 Final line search alpha, max atom move = 1 2.98823e-09 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.038 | 3.038 | 3.038 | 0.0 | 67.93 Neigh | 0.84277 | 0.84277 | 0.84277 | 0.0 | 18.84 Comm | 0.22459 | 0.22459 | 0.22459 | 0.0 | 5.02 Output | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.01 Modify | 0.0021892 | 0.0021892 | 0.0021892 | 0.0 | 0.05 Other | | 0.3642 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 317 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307775 -1586.0898 -1586.0898 5387.1377 -323.0822 177.34845 16307.147 -1586.0898 0 307800 -1586.2134 -1586.2134 -2562.2255 -1397.258 -5272.3326 -1017.0858 -1586.2134 0 307900 -1586.2256 -1586.2256 9.9182342 29.550308 -31.669528 31.873923 -1586.2256 0 308000 -1586.2258 -1586.2258 -0.37660867 5.5758722 1.4353954 -8.1410936 -1586.2258 0 308100 -1586.2258 -1586.2258 13.194051 25.743177 -11.123007 24.961982 -1586.2258 0 308200 -1586.2258 -1586.2258 0.53163451 -0.2464306 1.9028291 -0.061495005 -1586.2258 0 308300 -1586.2258 -1586.2258 0.74762203 0.41574114 1.7506929 0.076432095 -1586.2258 0 308400 -1586.2258 -1586.2258 0.28471966 0.57846575 0.29985043 -0.024157209 -1586.2258 0 308500 -1586.2258 -1586.2258 0.00082088703 0.00094367134 0.0009350958 0.00058389395 -1586.2258 0 308592 -1586.2258 -1586.2258 1.6243769e-06 1.7931485e-06 1.1454526e-06 1.9345298e-06 -1586.2258 0 Loop time of 2.48621 on 1 procs for 817 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 = -1586.08984062 -1586.22579631 -1586.22579631 Force two-norm initial, final = 19.5187 5.5905e-09 Force max component initial, final = 18.7736 2.22702e-09 Final line search alpha, max atom move = 1 2.22702e-09 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7364 | 1.7364 | 1.7364 | 0.0 | 69.84 Neigh | 0.36748 | 0.36748 | 0.36748 | 0.0 | 14.78 Comm | 0.14795 | 0.14795 | 0.14795 | 0.0 | 5.95 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.02 Modify | 0.0013878 | 0.0013878 | 0.0013878 | 0.0 | 0.06 Other | | 0.2326 | | | 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: 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 = 201 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 : 308592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308592 -1585.1217 -1585.1217 4925.4593 -607.54993 250.91708 15133.011 -1585.1217 0 308600 -1585.2015 -1585.2015 -3016.8421 -3776.5498 -6796.6437 1522.6672 -1585.2015 0 308700 -1585.2382 -1585.2382 -83.310455 -190.44446 4.3765033 -63.863404 -1585.2382 0 308800 -1585.2386 -1585.2386 -35.919249 -72.245119 -15.458322 -20.054305 -1585.2386 0 308900 -1585.2386 -1585.2386 -11.132049 -13.570897 -6.4352229 -13.390027 -1585.2386 0 309000 -1585.2386 -1585.2386 -2.0490565 7.4875433 -10.920892 -2.7138206 -1585.2386 0 309100 -1585.2386 -1585.2386 0.92854252 1.8352998 0.53077691 0.41955085 -1585.2386 0 309200 -1585.2386 -1585.2386 0.067883554 -0.12507326 -0.016681676 0.34540559 -1585.2386 0 309300 -1585.2386 -1585.2386 4.102076e-05 0.00014697256 3.2290358e-05 -5.6200639e-05 -1585.2386 0 309367 -1585.2386 -1585.2386 -8.3246395e-06 7.6215384e-05 -5.1321801e-05 -4.9867501e-05 -1585.2386 0 Loop time of 2.1968 on 1 procs for 775 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 = -1585.12165263 -1585.23862392 -1585.23862392 Force two-norm initial, final = 18.1147 1.22312e-07 Force max component initial, final = 17.4314 8.78456e-08 Final line search alpha, max atom move = 1 8.78456e-08 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4268 | 1.4268 | 1.4268 | 0.0 | 64.95 Neigh | 0.46329 | 0.46329 | 0.46329 | 0.0 | 21.09 Comm | 0.12745 | 0.12745 | 0.12745 | 0.0 | 5.80 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.02 Modify | 0.001591 | 0.001591 | 0.001591 | 0.0 | 0.07 Other | | 0.1773 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 309367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309367 -1584.2837 -1584.2837 4383.166 -653.82055 302.85829 13500.46 -1584.2837 0 309400 -1584.3698 -1584.3698 -69.86595 60.812448 -218.65491 -51.755388 -1584.3698 0 309500 -1584.3753 -1584.3753 226.28137 267.96017 161.23742 249.64651 -1584.3753 0 309600 -1584.3757 -1584.3757 -7.5407093 -15.215794 -1.2324451 -6.1738885 -1584.3757 0 309700 -1584.3757 -1584.3757 -11.038294 -3.125847 -24.407637 -5.5813974 -1584.3757 0 309800 -1584.3757 -1584.3757 0.1883808 0.60745841 -0.14993437 0.10761837 -1584.3757 0 309900 -1584.3757 -1584.3757 0.086632724 0.12648308 0.032915488 0.10049961 -1584.3757 0 310000 -1584.3757 -1584.3757 0.00015020886 0.00016412196 -0.00013911196 0.00042561659 -1584.3757 0 310100 -1584.3757 -1584.3757 3.1893615e-06 9.7140498e-07 3.7337105e-06 4.862969e-06 -1584.3757 0 310195 -1584.3757 -1584.3757 -7.0480837e-08 -7.2770869e-08 1.8609333e-07 -3.2476497e-07 -1584.3757 0 Loop time of 2.31391 on 1 procs for 828 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 = -1584.28365534 -1584.37574129 -1584.37574129 Force two-norm initial, final = 16.1562 4.78192e-10 Force max component initial, final = 15.5592 3.74285e-10 Final line search alpha, max atom move = 1 3.74285e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5669 | 1.5669 | 1.5669 | 0.0 | 67.72 Neigh | 0.34264 | 0.34264 | 0.34264 | 0.0 | 14.81 Comm | 0.1589 | 0.1589 | 0.1589 | 0.0 | 6.87 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.02 Modify | 0.0017426 | 0.0017426 | 0.0017426 | 0.0 | 0.08 Other | | 0.2433 | | | 10.51 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: 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 = 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 : 310195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310195 -1583.5763 -1583.5763 3658.4824 -820.93953 287.77632 11508.61 -1583.5763 0 310200 -1583.6175 -1583.6175 -7892.241 -7666.5585 -6576.4862 -9433.6783 -1583.6175 0 310300 -1583.6437 -1583.6437 105.23508 246.75322 114.56549 -45.613468 -1583.6437 0 310400 -1583.6441 -1583.6441 -5.6806111 -8.0561368 -4.2895412 -4.6961552 -1583.6441 0 310500 -1583.6441 -1583.6441 2.2645082 6.8710435 1.4891023 -1.5666213 -1583.6441 0 310600 -1583.6441 -1583.6441 -1.7509236 3.1953317 -5.6216591 -2.8264435 -1583.6441 0 310700 -1583.6441 -1583.6441 0.50861659 0.30751788 0.62573271 0.59259919 -1583.6441 0 310800 -1583.6441 -1583.6441 0.74821089 1.2443545 -0.01811392 1.018392 -1583.6441 0 310900 -1583.6441 -1583.6441 -0.18883682 -0.12523969 -0.11327118 -0.32799958 -1583.6441 0 311000 -1583.6441 -1583.6441 0.0085254479 -0.0010410171 0.0021815515 0.024435809 -1583.6441 0 311100 -1583.6441 -1583.6441 0.0010720567 0.0067390166 -0.013413374 0.009890527 -1583.6441 0 311200 -1583.6441 -1583.6441 0.0095170609 0.014774854 0.0044057 0.0093706288 -1583.6441 0 311300 -1583.6441 -1583.6441 0.00021331837 0.00093053192 0.00065229373 -0.00094287054 -1583.6441 0 311400 -1583.6441 -1583.6441 5.3529256e-07 1.6790397e-05 7.6963594e-06 -2.2880879e-05 -1583.6441 0 311460 -1583.6441 -1583.6441 -4.6226705e-07 1.1006516e-06 -3.6821227e-06 1.1946699e-06 -1583.6441 0 Loop time of 3.4259 on 1 procs for 1265 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 = -1583.57632858 -1583.64411561 -1583.64411561 Force two-norm initial, final = 13.7906 4.67573e-09 Force max component initial, final = 13.27 4.24723e-09 Final line search alpha, max atom move = 1 4.24723e-09 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5076 | 2.5076 | 2.5076 | 0.0 | 73.20 Neigh | 0.45404 | 0.45404 | 0.45404 | 0.0 | 13.25 Comm | 0.13911 | 0.13911 | 0.13911 | 0.0 | 4.06 Output | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.02 Modify | 0.0023725 | 0.0023725 | 0.0023725 | 0.0 | 0.07 Other | | 0.3221 | | | 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: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 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 : 311460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311460 -1582.9956 -1582.9956 2965.5791 -796.58602 206.81649 9486.5067 -1582.9956 0 311500 -1583.0398 -1583.0398 -230.48565 -794.93244 336.26927 -232.79378 -1583.0398 0 311600 -1583.0423 -1583.0423 -14.722311 20.193122 -16.713067 -47.646988 -1583.0423 0 311700 -1583.0425 -1583.0425 0.76924926 1.619034 -8.5801313 9.268845 -1583.0425 0 311800 -1583.0425 -1583.0425 0.43610011 1.0607931 -0.25778116 0.50528844 -1583.0425 0 311900 -1583.0425 -1583.0425 -0.31253061 -0.86836079 0.093422501 -0.16265355 -1583.0425 0 312000 -1583.0425 -1583.0425 -0.052882504 -0.045485206 -0.052047449 -0.061114858 -1583.0425 0 312100 -1583.0425 -1583.0425 -0.00015526269 0.00016128686 -0.00038031587 -0.00024675907 -1583.0425 0 312200 -1583.0425 -1583.0425 -1.3062229e-06 -7.1623496e-06 -2.1948966e-05 2.5192647e-05 -1583.0425 0 312239 -1583.0425 -1583.0425 -3.1801096e-07 -5.2447643e-07 -2.2506777e-07 -2.0448867e-07 -1583.0425 0 Loop time of 2.4894 on 1 procs for 779 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 = -1582.99564288 -1583.04245625 -1583.04245625 Force two-norm initial, final = 11.376 7.96946e-10 Force max component initial, final = 10.9429 6.05233e-10 Final line search alpha, max atom move = 1 6.05233e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9299 | 1.9299 | 1.9299 | 0.0 | 77.53 Neigh | 0.22394 | 0.22394 | 0.22394 | 0.0 | 9.00 Comm | 0.097434 | 0.097434 | 0.097434 | 0.0 | 3.91 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.02 Modify | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 0.06 Other | | 0.2363 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 312239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312239 -1582.5378 -1582.5378 2333.4236 -687.61737 188.17866 7499.7095 -1582.5378 0 312300 -1582.5664 -1582.5664 -708.76092 -423.76716 -1018.5638 -683.95177 -1582.5664 0 312400 -1582.5674 -1582.5674 60.772008 80.731361 6.2536188 95.331045 -1582.5674 0 312500 -1582.5674 -1582.5674 -1.4364232 -2.6950221 -1.0846019 -0.52964563 -1582.5674 0 312600 -1582.5674 -1582.5674 -5.8336892 10.393009 -17.867155 -10.026921 -1582.5674 0 312700 -1582.5674 -1582.5674 -0.067668101 -0.12140602 0.28051905 -0.36211733 -1582.5674 0 312800 -1582.5674 -1582.5674 -0.045702617 -0.2605301 0.28019662 -0.15677437 -1582.5674 0 312900 -1582.5674 -1582.5674 0.13012013 -0.10937765 0.41784503 0.081892992 -1582.5674 0 313000 -1582.5674 -1582.5674 0.01671798 0.047158485 0.0017927857 0.0012026685 -1582.5674 0 313100 -1582.5674 -1582.5674 0.00018708614 -0.001031007 0.00088003948 0.00071222594 -1582.5674 0 313132 -1582.5674 -1582.5674 1.1804081e-05 1.0053717e-05 1.5825498e-05 9.5330266e-06 -1582.5674 0 Loop time of 2.66931 on 1 procs for 893 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 = -1582.53781182 -1582.56743205 -1582.56743205 Force two-norm initial, final = 8.99881 4.00291e-08 Force max component initial, final = 8.65415 1.82662e-08 Final line search alpha, max atom move = 1 1.82662e-08 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8616 | 1.8616 | 1.8616 | 0.0 | 69.74 Neigh | 0.4083 | 0.4083 | 0.4083 | 0.0 | 15.30 Comm | 0.12005 | 0.12005 | 0.12005 | 0.0 | 4.50 Output | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.02 Modify | 0.0015125 | 0.0015125 | 0.0015125 | 0.0 | 0.06 Other | | 0.2774 | | | 10.39 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: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 159 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 : 313132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313132 -1582.1977 -1582.1977 1749.2827 -517.75896 167.75104 5597.8559 -1582.1977 0 313200 -1582.2139 -1582.2139 -217.62321 -198.76603 -270.41914 -183.68447 -1582.2139 0 313300 -1582.2144 -1582.2144 -21.378541 -21.905165 -34.342741 -7.8877177 -1582.2144 0 313400 -1582.2144 -1582.2144 -0.61244859 -0.40227346 -1.1000752 -0.33499715 -1582.2144 0 313500 -1582.2144 -1582.2144 -1.0872771 -1.8355454 0.4749505 -1.9012363 -1582.2144 0 313600 -1582.2144 -1582.2144 0.71514068 0.93496674 0.72916475 0.48129056 -1582.2144 0 313700 -1582.2144 -1582.2144 0.53990921 0.22187444 0.29770751 1.1001457 -1582.2144 0 313798 -1582.2144 -1582.2144 0.22957115 0.50161865 0.036824263 0.15027053 -1582.2144 0 Loop time of 1.88313 on 1 procs for 666 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 = -1582.1977409 -1582.21437818 -1582.21437818 Force two-norm initial, final = 6.71527 0.000785652 Force max component initial, final = 6.46137 0.000579134 Final line search alpha, max atom move = 1 0.000579134 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.297 | 1.297 | 1.297 | 0.0 | 68.88 Neigh | 0.26575 | 0.26575 | 0.26575 | 0.0 | 14.11 Comm | 0.092895 | 0.092895 | 0.092895 | 0.0 | 4.93 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.06 Other | | 0.226 | | | 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 313798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313798 -1581.9712 -1581.9712 1147.2261 -380.96233 98.362258 3724.2783 -1581.9712 0 313800 -1581.9717 -1581.9717 95.536041 441.8487 381.75047 -536.99104 -1581.9717 0 313900 -1581.9786 -1581.9786 69.371492 89.381281 98.332928 20.400266 -1581.9786 0 314000 -1581.9787 -1581.9787 -1.610377 -1.8698763 -2.2133415 -0.74791328 -1581.9787 0 314100 -1581.9787 -1581.9787 -0.2689091 -0.15113718 -0.53580619 -0.11978393 -1581.9787 0 314200 -1581.9787 -1581.9787 -0.036144228 -0.26341312 0.41623204 -0.2612516 -1581.9787 0 314300 -1581.9787 -1581.9787 -0.0018134521 -0.0016484893 -0.0018488126 -0.0019430543 -1581.9787 0 314400 -1581.9787 -1581.9787 -0.0011761392 -0.00088089493 -0.0012958384 -0.0013516842 -1581.9787 0 314500 -1581.9787 -1581.9787 -2.6765275e-06 -2.8816423e-06 -3.0196826e-06 -2.1282575e-06 -1581.9787 0 314600 -1581.9787 -1581.9787 -1.4264142e-07 -1.6595289e-07 -1.2407682e-07 -1.3789453e-07 -1581.9787 0 314613 -1581.9787 -1581.9787 2.4429012e-08 -1.3626566e-08 3.2536046e-08 5.4377556e-08 -1581.9787 0 Loop time of 2.73581 on 1 procs for 815 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 = -1581.97121022 -1581.97866952 -1581.97866952 Force two-norm initial, final = 4.47007 1.20018e-10 Force max component initial, final = 4.29971 6.27794e-11 Final line search alpha, max atom move = 1 6.27794e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0892 | 2.0892 | 2.0892 | 0.0 | 76.37 Neigh | 0.2131 | 0.2131 | 0.2131 | 0.0 | 7.79 Comm | 0.12799 | 0.12799 | 0.12799 | 0.0 | 4.68 Output | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.02 Modify | 0.0015144 | 0.0015144 | 0.0015144 | 0.0 | 0.06 Other | | 0.3035 | | | 11.09 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 314613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314613 -1581.8551 -1581.8551 613.1949 -121.65339 41.373943 1919.8641 -1581.8551 0 314700 -1581.857 -1581.857 -10.932484 -38.799736 47.890886 -41.888602 -1581.857 0 314800 -1581.8571 -1581.8571 -0.57326394 -0.032251494 -1.5620975 -0.12544278 -1581.8571 0 314900 -1581.8571 -1581.8571 -0.74574496 -0.51909909 -0.28980365 -1.4283321 -1581.8571 0 315000 -1581.8571 -1581.8571 0.43799262 0.49125613 -0.95683843 1.7795602 -1581.8571 0 315100 -1581.8571 -1581.8571 -0.086069918 -0.037824335 -0.23623535 0.015849929 -1581.8571 0 315200 -1581.8571 -1581.8571 -0.0064985252 -0.034774527 -0.005801055 0.021080006 -1581.8571 0 315300 -1581.8571 -1581.8571 -0.0020464884 0.001430134 -0.0074393905 -0.0001302086 -1581.8571 0 315400 -1581.8571 -1581.8571 -2.3627893e-06 -5.989264e-06 2.5733531e-06 -3.672457e-06 -1581.8571 0 315466 -1581.8571 -1581.8571 -1.2425438e-08 -3.8859932e-08 -3.7090465e-08 3.8674082e-08 -1581.8571 0 Loop time of 3.30861 on 1 procs for 853 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 = -1581.85508098 -1581.8570798 -1581.8570798 Force two-norm initial, final = 2.29607 1.60412e-10 Force max component initial, final = 2.21682 4.48743e-11 Final line search alpha, max atom move = 1 4.48743e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5325 | 2.5325 | 2.5325 | 0.0 | 76.54 Neigh | 0.32837 | 0.32837 | 0.32837 | 0.0 | 9.92 Comm | 0.12381 | 0.12381 | 0.12381 | 0.0 | 3.74 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.01 Modify | 0.0016148 | 0.0016148 | 0.0016148 | 0.0 | 0.05 Other | | 0.3219 | | | 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: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 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 : 315466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315466 -1581.8491 -1581.8491 63.168779 25.239241 15.29496 148.97214 -1581.8491 0 315500 -1581.8491 -1581.8491 -1.4926146 -1.4954619 -0.94214336 -2.0402384 -1581.8491 0 315600 -1581.8491 -1581.8491 -0.10337293 -0.066894572 -0.037249943 -0.20597429 -1581.8491 0 315700 -1581.8491 -1581.8491 -0.0033123925 -0.0063714628 -0.0022277943 -0.0013379203 -1581.8491 0 315800 -1581.8491 -1581.8491 -0.00096202297 -0.00092121813 -0.0011739653 -0.00079088552 -1581.8491 0 315900 -1581.8491 -1581.8491 -4.9815287e-06 -6.5578977e-06 -5.710108e-06 -2.6765804e-06 -1581.8491 0 315967 -1581.8491 -1581.8491 2.8089687e-08 5.7822562e-08 4.2050984e-08 -1.5604484e-08 -1581.8491 0 Loop time of 1.69743 on 1 procs for 501 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 = -1581.8491035 -1581.849115 -1581.849115 Force two-norm initial, final = 0.180435 1.74589e-10 Force max component initial, final = 0.172028 6.6772e-11 Final line search alpha, max atom move = 1 6.6772e-11 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3563 | 1.3563 | 1.3563 | 0.0 | 79.90 Neigh | 0.10361 | 0.10361 | 0.10361 | 0.0 | 6.10 Comm | 0.066118 | 0.066118 | 0.066118 | 0.0 | 3.90 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.06 Other | | 0.1702 | | | 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 315967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315967 -1581.9522 -1581.9522 -492.64174 136.08386 -28.331898 -1585.6772 -1581.9522 0 316000 -1581.9535 -1581.9535 -17.151699 -32.102005 1.0289827 -20.382076 -1581.9535 0 316100 -1581.9536 -1581.9536 -0.85369642 -0.85987875 -0.46769147 -1.2335191 -1581.9536 0 316200 -1581.9536 -1581.9536 -0.44722016 0.48354098 -0.21271731 -1.6124842 -1581.9536 0 316300 -1581.9536 -1581.9536 -0.81721093 -1.6316169 -0.17067747 -0.64933842 -1581.9536 0 316400 -1581.9536 -1581.9536 -0.064820736 0.065455361 -0.11593863 -0.14397894 -1581.9536 0 316428 -1581.9536 -1581.9536 -0.043208131 -0.066113507 -0.027479604 -0.036031281 -1581.9536 0 Loop time of 1.75951 on 1 procs for 461 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 = -1581.95216607 -1581.95358801 -1581.95358801 Force two-norm initial, final = 1.89973 0.000105705 Force max component initial, final = 1.8311 7.6341e-05 Final line search alpha, max atom move = 1 7.6341e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2244 | 1.2244 | 1.2244 | 0.0 | 69.59 Neigh | 0.2071 | 0.2071 | 0.2071 | 0.0 | 11.77 Comm | 0.13094 | 0.13094 | 0.13094 | 0.0 | 7.44 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.05 Other | | 0.196 | | | 11.14 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: 59421 ave 59421 max 59421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59421 Ave neighs/atom = 512.25 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316428 -1582.1656 -1582.1656 -960.0728 361.94461 -12.354199 -3229.8088 -1582.1656 0 316500 -1582.1714 -1582.1714 0.12517034 -29.568257 35.909396 -5.9656276 -1582.1714 0 316600 -1582.1716 -1582.1716 9.7499881 -2.9216175 20.369853 11.801729 -1582.1716 0 316700 -1582.1716 -1582.1716 -5.743352 -3.3858637 -9.9439264 -3.9002658 -1582.1716 0 316800 -1582.1716 -1582.1716 0.20203689 0.58292962 0.79876882 -0.77558777 -1582.1716 0 316900 -1582.1716 -1582.1716 0.00091690611 0.031983558 -0.0083564526 -0.020876387 -1582.1716 0 317000 -1582.1716 -1582.1716 -1.1710384e-06 -1.4593379e-05 7.7735064e-06 3.3067578e-06 -1582.1716 0 317100 -1582.1716 -1582.1716 -2.1843605e-07 -1.5282432e-07 -1.9999139e-07 -3.0249244e-07 -1582.1716 0 317200 -1582.1716 -1582.1716 7.5747858e-08 1.2957464e-07 3.0711443e-08 6.695749e-08 -1582.1716 0 317224 -1582.1716 -1582.1716 -1.0948174e-07 -1.0332604e-07 -1.4154322e-07 -8.3575955e-08 -1582.1716 0 Loop time of 1.88996 on 1 procs for 796 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 = -1582.16555404 -1582.17163059 -1582.17163059 Force two-norm initial, final = 3.88043 2.26487e-10 Force max component initial, final = 3.72946 1.6342e-10 Final line search alpha, max atom move = 1 1.6342e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3001 | 1.3001 | 1.3001 | 0.0 | 68.79 Neigh | 0.34393 | 0.34393 | 0.34393 | 0.0 | 18.20 Comm | 0.070124 | 0.070124 | 0.070124 | 0.0 | 3.71 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.02 Modify | 0.0014155 | 0.0014155 | 0.0014155 | 0.0 | 0.07 Other | | 0.1741 | | | 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: 59405 ave 59405 max 59405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59405 Ave neighs/atom = 512.112 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 : 317224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317224 -1582.4923 -1582.4923 -1555.3327 399.10835 -155.15173 -4909.9547 -1582.4923 0 317300 -1582.5061 -1582.5061 -21.223034 -86.359578 119.44855 -96.758071 -1582.5061 0 317400 -1582.5065 -1582.5065 -3.9935895 -8.2069044 19.682875 -23.456739 -1582.5065 0 317500 -1582.5065 -1582.5065 -2.0698847 -8.8646672 3.1432948 -0.48828175 -1582.5065 0 317600 -1582.5065 -1582.5065 -0.39686748 -0.35128259 -0.76905446 -0.070265402 -1582.5065 0 317700 -1582.5065 -1582.5065 1.3895757 0.6425206 2.275177 1.2510296 -1582.5065 0 317768 -1582.5065 -1582.5065 -0.43340557 -0.43612753 -0.3030363 -0.56105287 -1582.5065 0 Loop time of 2.17865 on 1 procs for 544 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 = -1582.49227931 -1582.50648797 -1582.50648797 Force two-norm initial, final = 5.88337 0.000918534 Force max component initial, final = 5.66879 0.00064776 Final line search alpha, max atom move = 1 0.00064776 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5069 | 1.5069 | 1.5069 | 0.0 | 69.17 Neigh | 0.43048 | 0.43048 | 0.43048 | 0.0 | 19.76 Comm | 0.07853 | 0.07853 | 0.07853 | 0.0 | 3.60 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.05 Other | | 0.1613 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 194 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 : 317768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317768 -1582.9364 -1582.9364 -2047.1241 540.93533 -166.96415 -6515.3434 -1582.9364 0 317800 -1582.9596 -1582.9596 -120.23302 681.36926 -715.09929 -326.96903 -1582.9596 0 317900 -1582.9618 -1582.9618 -134.28099 -84.001072 -100.06737 -218.77453 -1582.9618 0 318000 -1582.962 -1582.962 -6.6952875 7.7069993 -28.36004 0.56717787 -1582.962 0 318100 -1582.962 -1582.962 -0.60221473 -0.76840234 -0.83556661 -0.20267524 -1582.962 0 318200 -1582.962 -1582.962 0.4311734 0.31618612 2.1217825 -1.1444484 -1582.962 0 318300 -1582.962 -1582.962 6.2446857e-05 -0.0010289419 0.044907458 -0.043691175 -1582.962 0 318400 -1582.962 -1582.962 -6.0300935e-06 -2.3503424e-05 -1.0200693e-05 1.5613837e-05 -1582.962 0 318500 -1582.962 -1582.962 2.5457908e-07 2.5614084e-07 3.0563985e-07 2.0195656e-07 -1582.962 0 318536 -1582.962 -1582.962 -6.072337e-07 3.2665797e-07 -1.4552208e-06 -6.9313828e-07 -1582.962 0 Loop time of 1.66563 on 1 procs for 768 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 = -1582.93642951 -1582.96197259 -1582.96197259 Force two-norm initial, final = 7.80779 1.94761e-09 Force max component initial, final = 7.52072 1.67936e-09 Final line search alpha, max atom move = 1 1.67936e-09 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1405 | 1.1405 | 1.1405 | 0.0 | 68.47 Neigh | 0.29751 | 0.29751 | 0.29751 | 0.0 | 17.86 Comm | 0.097137 | 0.097137 | 0.097137 | 0.0 | 5.83 Output | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.03 Modify | 0.0012255 | 0.0012255 | 0.0012255 | 0.0 | 0.07 Other | | 0.1288 | | | 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: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 Neighbor list builds = 220 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 : 318536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318536 -1583.5024 -1583.5024 -2578.6777 598.06968 -236.09752 -8098.0052 -1583.5024 0 318600 -1583.5404 -1583.5404 -1069.8507 -974.87308 -1295.2568 -939.42214 -1583.5404 0 318700 -1583.5425 -1583.5425 -26.052052 -25.050021 -34.422083 -18.684052 -1583.5425 0 318800 -1583.5427 -1583.5427 1.8040429 1.0546505 2.6086011 1.7488773 -1583.5427 0 318900 -1583.5427 -1583.5427 -6.0444795 -3.4647536 -7.0730044 -7.5956804 -1583.5427 0 319000 -1583.5427 -1583.5427 0.028585888 0.176978 -0.11922351 0.028003172 -1583.5427 0 319100 -1583.5427 -1583.5427 0.010267056 0.0072401233 0.021929594 0.0016314507 -1583.5427 0 319154 -1583.5427 -1583.5427 0.0021344239 0.0038969285 0.00066870473 0.0018376385 -1583.5427 0 Loop time of 2.2237 on 1 procs for 618 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 = -1583.50241802 -1583.54268185 -1583.54268185 Force two-norm initial, final = 9.69965 5.32694e-06 Force max component initial, final = 9.34503 4.49531e-06 Final line search alpha, max atom move = 1 4.49531e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4837 | 1.4837 | 1.4837 | 0.0 | 66.72 Neigh | 0.42821 | 0.42821 | 0.42821 | 0.0 | 19.26 Comm | 0.095586 | 0.095586 | 0.095586 | 0.0 | 4.30 Output | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.02 Modify | 0.0015621 | 0.0015621 | 0.0015621 | 0.0 | 0.07 Other | | 0.2141 | | | 9.63 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: 59445 ave 59445 max 59445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59445 Ave neighs/atom = 512.457 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 : 319154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319154 -1584.1954 -1584.1954 -3025.7813 679.23624 -215.78752 -9540.7925 -1584.1954 0 319200 -1584.2496 -1584.2496 -924.78961 -1127.8041 -1770.0491 123.48442 -1584.2496 0 319300 -1584.2529 -1584.2529 -63.172413 -85.771812 86.173871 -189.9193 -1584.2529 0 319400 -1584.253 -1584.253 0.72408028 14.641381 -13.643792 1.1746524 -1584.253 0 319500 -1584.253 -1584.253 -3.8349548 -5.2691942 -1.1002131 -5.135457 -1584.253 0 319600 -1584.253 -1584.253 1.2461308 1.1774631 0.46246663 2.0984626 -1584.253 0 319700 -1584.253 -1584.253 -1.3916896 -0.80717336 0.18903367 -3.5569292 -1584.253 0 319800 -1584.253 -1584.253 0.0019517616 -0.0026871478 -0.0054143746 0.013956807 -1584.253 0 319900 -1584.253 -1584.253 3.3500982e-06 9.7379714e-05 0.00011632282 -0.00020365224 -1584.253 0 320000 -1584.253 -1584.253 1.7226399e-07 -3.9589627e-07 1.0592307e-06 -1.4654247e-07 -1584.253 0 320026 -1584.253 -1584.253 7.5013977e-08 8.3826829e-08 4.5608201e-09 1.3665428e-07 -1584.253 0 Loop time of 3.03727 on 1 procs for 872 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 = -1584.19538044 -1584.25300369 -1584.25300369 Force two-norm initial, final = 11.431 2.2287e-10 Force max component initial, final = 11.0062 1.57645e-10 Final line search alpha, max atom move = 1 1.57645e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9181 | 1.9181 | 1.9181 | 0.0 | 63.15 Neigh | 0.56736 | 0.56736 | 0.56736 | 0.0 | 18.68 Comm | 0.16904 | 0.16904 | 0.16904 | 0.0 | 5.57 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.01 Modify | 0.0017891 | 0.0017891 | 0.0017891 | 0.0 | 0.06 Other | | 0.3806 | | | 12.53 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: 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 = 242 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 : 320026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320026 -1585.0166 -1585.0166 -3574.1827 559.14314 -278.45861 -11003.233 -1585.0166 0 320100 -1585.0928 -1585.0928 -70.160312 -97.672905 -88.25647 -24.551561 -1585.0928 0 320200 -1585.0944 -1585.0944 -23.011974 8.760021 -41.755262 -36.04068 -1585.0944 0 320300 -1585.0945 -1585.0945 -4.997368 -7.9004344 -4.7270409 -2.3646288 -1585.0945 0 320400 -1585.0945 -1585.0945 -2.0136488 -2.4154975 -1.4602601 -2.1651887 -1585.0945 0 320500 -1585.0945 -1585.0945 -1.7834254 -0.71295854 -0.44564029 -4.1916775 -1585.0945 0 320575 -1585.0945 -1585.0945 -0.00018135936 0.12021853 -0.088581265 -0.032181338 -1585.0945 0 Loop time of 1.99966 on 1 procs for 549 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 = -1585.0166482 -1585.09446742 -1585.09446742 Force two-norm initial, final = 13.1676 0.000228991 Force max component initial, final = 12.6881 0.000138553 Final line search alpha, max atom move = 1 0.000138553 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2597 | 1.2597 | 1.2597 | 0.0 | 63.00 Neigh | 0.45382 | 0.45382 | 0.45382 | 0.0 | 22.69 Comm | 0.099797 | 0.099797 | 0.099797 | 0.0 | 4.99 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.02 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.06 Other | | 0.1848 | | | 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: 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 = 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 : 320575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320575 -1585.9628 -1585.9628 -4044.2928 470.09567 -247.76115 -12355.213 -1585.9628 0 320600 -1586.0516 -1586.0516 379.74067 914.49281 -50.746656 275.47584 -1586.0516 0 320700 -1586.0615 -1586.0615 -63.555177 107.86985 -225.14479 -73.390587 -1586.0615 0 320800 -1586.0616 -1586.0616 -5.9435827 -7.8596765 -11.793244 1.8221726 -1586.0616 0 320900 -1586.0616 -1586.0616 -0.4449175 11.239313 -3.0274015 -9.5466644 -1586.0616 0 321000 -1586.0616 -1586.0616 1.779333 3.2732614 6.1070086 -4.042271 -1586.0616 0 321100 -1586.0616 -1586.0616 0.010293655 -0.086228642 0.027587655 0.089521952 -1586.0616 0 321137 -1586.0616 -1586.0616 -0.0050927382 0.0030245722 0.016456615 -0.034759402 -1586.0616 0 Loop time of 1.40146 on 1 procs for 562 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 = -1585.9627526 -1586.06162818 -1586.06162818 Force two-norm initial, final = 14.77 8.59006e-05 Force max component initial, final = 14.2404 4.00643e-05 Final line search alpha, max atom move = 1 4.00643e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88009 | 0.88009 | 0.88009 | 0.0 | 62.80 Neigh | 0.30148 | 0.30148 | 0.30148 | 0.0 | 21.51 Comm | 0.089886 | 0.089886 | 0.089886 | 0.0 | 6.41 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.02 Modify | 0.0011516 | 0.0011516 | 0.0011516 | 0.0 | 0.08 Other | | 0.1286 | | | 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: 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 = 232 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 : 321137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321137 -1587.018 -1587.018 -4313.4527 296.6836 -153.33603 -13083.706 -1587.018 0 321200 -1587.1308 -1587.1308 49.532545 947.10333 -12.984496 -785.5212 -1587.1308 0 321300 -1587.1331 -1587.1331 -50.143556 -128.28903 -29.451619 7.3099842 -1587.1331 0 321400 -1587.1332 -1587.1332 0.97937472 3.8510455 2.4761849 -3.3891063 -1587.1332 0 321500 -1587.1332 -1587.1332 -5.9158059 -10.244238 -0.6636809 -6.8394985 -1587.1332 0 321600 -1587.1332 -1587.1332 -0.038243452 -0.14441908 0.0083508036 0.021337917 -1587.1332 0 321700 -1587.1332 -1587.1332 0.062366164 0.024334539 0.06032343 0.10244052 -1587.1332 0 321800 -1587.1332 -1587.1332 0.14119287 0.22125064 0.019444511 0.18288346 -1587.1332 0 321900 -1587.1332 -1587.1332 -0.022685343 -0.020635685 -0.031100008 -0.016320336 -1587.1332 0 321980 -1587.1332 -1587.1332 0.0023722953 0.022031243 0.030329962 -0.045244319 -1587.1332 0 Loop time of 2.81026 on 1 procs for 843 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 = -1587.01798785 -1587.13316245 -1587.13316245 Force two-norm initial, final = 15.6521 6.85433e-05 Force max component initial, final = 15.0722 5.2123e-05 Final line search alpha, max atom move = 1 5.2123e-05 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8303 | 1.8303 | 1.8303 | 0.0 | 65.13 Neigh | 0.55641 | 0.55641 | 0.55641 | 0.0 | 19.80 Comm | 0.17389 | 0.17389 | 0.17389 | 0.0 | 6.19 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.01 Modify | 0.0015295 | 0.0015295 | 0.0015295 | 0.0 | 0.05 Other | | 0.2477 | | | 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: 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 = 252 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321980 -1588.1395 -1588.1395 -4493.742 5.9353479 -92.610057 -13394.551 -1588.1395 0 322000 -1588.245 -1588.245 -1175.3285 2082.951 -2934.2125 -2674.7241 -1588.245 0 322100 -1588.262 -1588.262 -409.1437 -534.75176 -575.65711 -117.02222 -1588.262 0 322200 -1588.2627 -1588.2627 18.970456 55.017461 7.9471632 -6.053258 -1588.2627 0 322300 -1588.2627 -1588.2627 9.7295298 10.642945 13.050381 5.4952631 -1588.2627 0 322400 -1588.2627 -1588.2627 -0.1283921 -2.6456954 2.8550171 -0.59449804 -1588.2627 0 322500 -1588.2627 -1588.2627 0.6476739 0.03568512 0.76714405 1.1401925 -1588.2627 0 322600 -1588.2627 -1588.2627 -0.097984721 -0.22638203 -0.45282031 0.38524818 -1588.2627 0 322700 -1588.2627 -1588.2627 0.045553875 0.044244341 0.18084998 -0.088432694 -1588.2627 0 322800 -1588.2627 -1588.2627 -0.00093371785 -0.001366192 -0.00048003789 -0.00095492367 -1588.2627 0 322900 -1588.2627 -1588.2627 -9.775567e-06 -1.0220997e-05 -9.6863657e-06 -9.4193385e-06 -1588.2627 0 323000 -1588.2627 -1588.2627 -7.3666909e-07 4.4193404e-06 -3.066512e-06 -3.5628357e-06 -1588.2627 0 323053 -1588.2627 -1588.2627 -6.3796766e-07 -6.2732798e-07 -3.5389956e-07 -9.3267544e-07 -1588.2627 0 Loop time of 3.08813 on 1 procs for 1073 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 = -1588.13949153 -1588.26268181 -1588.26268181 Force two-norm initial, final = 16.0283 1.35797e-09 Force max component initial, final = 15.4219 1.07391e-09 Final line search alpha, max atom move = 1 1.07391e-09 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2518 | 2.2518 | 2.2518 | 0.0 | 72.92 Neigh | 0.38906 | 0.38906 | 0.38906 | 0.0 | 12.60 Comm | 0.17339 | 0.17339 | 0.17339 | 0.0 | 5.61 Output | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.02 Modify | 0.0021069 | 0.0021069 | 0.0021069 | 0.0 | 0.07 Other | | 0.2712 | | | 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: 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 : 323053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323053 -1589.2533 -1589.2533 -4393.8232 -480.50915 158.91987 -12859.88 -1589.2533 0 323100 -1589.3627 -1589.3627 -328.38222 -106.88983 -392.92005 -485.33679 -1589.3627 0 323200 -1589.3675 -1589.3675 82.009429 103.77161 48.234463 94.022215 -1589.3675 0 323300 -1589.3678 -1589.3678 -2.0333408 -8.8074155 5.1624775 -2.4550843 -1589.3678 0 323400 -1589.3678 -1589.3678 -3.239172 -0.40437687 -13.464501 4.1513622 -1589.3678 0 323500 -1589.3678 -1589.3678 -0.71054144 1.9319735 -0.091997863 -3.9716 -1589.3678 0 323600 -1589.3678 -1589.3678 0.040663359 0.066457194 -0.077318998 0.13285188 -1589.3678 0 323700 -1589.3678 -1589.3678 -0.00057868375 0.018266925 0.001623886 -0.021626862 -1589.3678 0 323800 -1589.3678 -1589.3678 0.00050301099 0.00082435643 0.00015721654 0.00052745999 -1589.3678 0 323900 -1589.3678 -1589.3678 -2.6465824e-06 -1.3336546e-06 -3.510627e-06 -3.0954654e-06 -1589.3678 0 323984 -1589.3678 -1589.3678 2.639207e-07 4.0159518e-07 3.324284e-08 3.5692408e-07 -1589.3678 0 Loop time of 2.98035 on 1 procs for 931 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 = -1589.25325645 -1589.36784784 -1589.36784784 Force two-norm initial, final = 15.405 6.62308e-10 Force max component initial, final = 14.7982 4.61837e-10 Final line search alpha, max atom move = 1 4.61837e-10 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0057 | 2.0057 | 2.0057 | 0.0 | 67.30 Neigh | 0.52167 | 0.52167 | 0.52167 | 0.0 | 17.50 Comm | 0.14238 | 0.14238 | 0.14238 | 0.0 | 4.78 Output | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.02 Modify | 0.0019391 | 0.0019391 | 0.0019391 | 0.0 | 0.07 Other | | 0.308 | | | 10.34 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: 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 = 280 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 : 323984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323984 -1590.2399 -1590.2399 -3890.0365 -1066.4562 491.0929 -11094.746 -1590.2399 0 324000 -1590.3127 -1590.3127 -753.91446 -1137.27 -754.52508 -369.94834 -1590.3127 0 324100 -1590.3243 -1590.3243 -67.909953 -38.391986 -29.047349 -136.29052 -1590.3243 0 324200 -1590.3244 -1590.3244 -2.8696367 2.2522991 -4.5387173 -6.3224919 -1590.3244 0 324300 -1590.3244 -1590.3244 -4.9422471 -3.7185149 -3.5986736 -7.5095528 -1590.3244 0 324400 -1590.3244 -1590.3244 1.1524545 -0.092603075 3.5652904 -0.015323833 -1590.3244 0 324500 -1590.3244 -1590.3244 0.045585128 0.099674027 0.087006322 -0.049924966 -1590.3244 0 324600 -1590.3244 -1590.3244 -0.020724158 -0.011673246 -0.025354807 -0.025144421 -1590.3244 0 324700 -1590.3244 -1590.3244 0.038571224 0.063461471 0.01558204 0.036670162 -1590.3244 0 324800 -1590.3244 -1590.3244 9.8664886e-05 0.00021427106 1.9943931e-05 6.1779667e-05 -1590.3244 0 324900 -1590.3244 -1590.3244 8.7531541e-07 7.848021e-07 8.6298104e-07 9.781631e-07 -1590.3244 0 325000 -1590.3244 -1590.3244 -1.8948106e-09 -1.3461743e-08 5.8882773e-09 1.8890338e-09 -1590.3244 0 325005 -1590.3244 -1590.3244 4.9438341e-08 2.8041737e-08 2.984692e-08 9.0426364e-08 -1590.3244 0 Loop time of 2.49171 on 1 procs for 1021 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 = -1590.23988646 -1590.32438494 -1590.32438494 Force two-norm initial, final = 13.351 1.20438e-10 Force max component initial, final = 12.7605 1.04012e-10 Final line search alpha, max atom move = 1 1.04012e-10 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6245 | 1.6245 | 1.6245 | 0.0 | 65.20 Neigh | 0.46816 | 0.46816 | 0.46816 | 0.0 | 18.79 Comm | 0.11736 | 0.11736 | 0.11736 | 0.0 | 4.71 Output | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.02 Modify | 0.0016131 | 0.0016131 | 0.0016131 | 0.0 | 0.06 Other | | 0.2796 | | | 11.22 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: 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 = 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 : 325005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325005 -1590.9456 -1590.9456 -2682.5532 -1532.0411 1080.9962 -7596.6147 -1590.9456 0 325100 -1590.9849 -1590.9849 -156.06434 -215.38166 -15.466971 -237.34439 -1590.9849 0 325200 -1590.9854 -1590.9854 5.8581224 -0.087398208 28.787341 -11.125576 -1590.9854 0 325300 -1590.9854 -1590.9854 2.2213186 1.2486199 0.7463165 4.6690193 -1590.9854 0 325400 -1590.9854 -1590.9854 14.801964 8.9366954 13.993944 21.475253 -1590.9854 0 325500 -1590.9854 -1590.9854 0.11089094 0.13266177 0.19196325 0.0080477977 -1590.9854 0 325600 -1590.9854 -1590.9854 0.037481059 0.0054795362 0.10036534 0.0065982967 -1590.9854 0 325700 -1590.9854 -1590.9854 0.00011943187 0.00010770485 8.1522838e-05 0.00016906792 -1590.9854 0 325785 -1590.9854 -1590.9854 7.8897339e-09 6.3610588e-09 3.6396633e-08 -1.9088491e-08 -1590.9854 0 Loop time of 2.0847 on 1 procs for 780 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 = -1590.94555819 -1590.98536442 -1590.98536442 Force two-norm initial, final = 9.36026 1.19827e-10 Force max component initial, final = 8.73344 4.18288e-11 Final line search alpha, max atom move = 1 4.18288e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4703 | 1.4703 | 1.4703 | 0.0 | 70.53 Neigh | 0.32779 | 0.32779 | 0.32779 | 0.0 | 15.72 Comm | 0.095757 | 0.095757 | 0.095757 | 0.0 | 4.59 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.02 Modify | 0.0016592 | 0.0016592 | 0.0016592 | 0.0 | 0.08 Other | | 0.1888 | | | 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: 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 = 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 : 325785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325785 -1591.2369 -1591.2369 -1115.5738 -2080.1138 1713.4534 -2980.0608 -1591.2369 0 325800 -1591.2417 -1591.2417 549.03815 642.09644 132.70404 872.31396 -1591.2417 0 325900 -1591.243 -1591.243 -157.55988 -326.16153 -146.7113 0.19318551 -1591.243 0 326000 -1591.2431 -1591.2431 -9.0256558 -14.451512 -33.552452 20.926996 -1591.2431 0 326100 -1591.2431 -1591.2431 1.0964243 1.0711158 1.393595 0.82456191 -1591.2431 0 326200 -1591.2431 -1591.2431 0.52413854 -0.09821855 0.40121303 1.2694211 -1591.2431 0 326300 -1591.2431 -1591.2431 0.0010086603 -0.15438951 -0.050775655 0.20819115 -1591.2431 0 326400 -1591.2431 -1591.2431 -0.004954533 0.0019980112 0.028186266 -0.045047876 -1591.2431 0 326500 -1591.2431 -1591.2431 0.049127302 0.25439566 -0.026852074 -0.080161683 -1591.2431 0 326600 -1591.2431 -1591.2431 -0.0014874823 -0.0044072363 0.011157418 -0.011212629 -1591.2431 0 326700 -1591.2431 -1591.2431 -1.5814469e-05 7.3803131e-05 2.8171902e-06 -0.00012406373 -1591.2431 0 326800 -1591.2431 -1591.2431 9.2310868e-06 1.0433183e-05 1.0584653e-05 6.6754245e-06 -1591.2431 0 326882 -1591.2431 -1591.2431 -1.4916224e-08 -1.9350908e-07 1.1055364e-07 3.820677e-08 -1591.2431 0 Loop time of 2.87854 on 1 procs for 1097 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 = -1591.23694949 -1591.24307792 -1591.24307792 Force two-norm initial, final = 4.73004 3.1975e-10 Force max component initial, final = 3.42506 2.22404e-10 Final line search alpha, max atom move = 1 2.22404e-10 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1336 | 2.1336 | 2.1336 | 0.0 | 74.12 Neigh | 0.27582 | 0.27582 | 0.27582 | 0.0 | 9.58 Comm | 0.17897 | 0.17897 | 0.17897 | 0.0 | 6.22 Output | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.02 Modify | 0.0024488 | 0.0024488 | 0.0024488 | 0.0 | 0.09 Other | | 0.287 | | | 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: 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 = 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 : 326882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326882 -1591.088 -1591.088 621.27255 -2284.9291 2179.0161 1969.7306 -1591.088 0 326900 -1591.0905 -1591.0905 -83.511606 -257.87303 25.30056 -17.962348 -1591.0905 0 327000 -1591.0908 -1591.0908 18.078125 31.838866 1.7804741 20.615036 -1591.0908 0 327100 -1591.0908 -1591.0908 -2.6354193 -3.9395056 -0.82452791 -3.1422244 -1591.0908 0 327200 -1591.0908 -1591.0908 -2.0197311 -2.1455058 -6.412804 2.4991166 -1591.0908 0 327300 -1591.0908 -1591.0908 -1.4139276 -1.5908195 -0.37832731 -2.272636 -1591.0908 0 327400 -1591.0908 -1591.0908 0.10510633 0.59938133 -0.66992685 0.38586452 -1591.0908 0 327500 -1591.0908 -1591.0908 0.19743018 -0.031564664 0.34046325 0.28339196 -1591.0908 0 327572 -1591.0908 -1591.0908 -0.15332134 -0.21437407 -0.32920219 0.08361223 -1591.0908 0 Loop time of 2.01477 on 1 procs for 690 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 = -1591.08795642 -1591.09083803 -1591.09083803 Force two-norm initial, final = 4.32967 0.000488171 Force max component initial, final = 2.62584 0.000378286 Final line search alpha, max atom move = 1 0.000378286 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4833 | 1.4833 | 1.4833 | 0.0 | 73.62 Neigh | 0.21039 | 0.21039 | 0.21039 | 0.0 | 10.44 Comm | 0.084489 | 0.084489 | 0.084489 | 0.0 | 4.19 Output | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.02 Modify | 0.0013804 | 0.0013804 | 0.0013804 | 0.0 | 0.07 Other | | 0.2348 | | | 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: 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 = 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 : 327572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327572 -1590.6014 -1590.6014 2013.3831 -2420.9036 2492.8349 5968.218 -1590.6014 0 327600 -1590.622 -1590.622 -863.81267 -1480.9636 -1344.5682 234.09377 -1590.622 0 327700 -1590.6236 -1590.6236 42.166813 80.972365 -3.1683769 48.696451 -1590.6236 0 327800 -1590.6237 -1590.6237 -1.3213039 -2.0548489 1.2046135 -3.1136764 -1590.6237 0 327900 -1590.6237 -1590.6237 -1.8552343 -5.9848381 -0.80726339 1.2263987 -1590.6237 0 328000 -1590.6237 -1590.6237 -0.51886522 -1.4375805 -0.87574604 0.75673084 -1590.6237 0 328100 -1590.6237 -1590.6237 0.41023868 0.33424879 0.13087475 0.76559251 -1590.6237 0 328200 -1590.6237 -1590.6237 0.080635051 0.036816886 0.15351997 0.051568297 -1590.6237 0 328300 -1590.6237 -1590.6237 0.012361212 0.0096066149 0.010578929 0.016898092 -1590.6237 0 328400 -1590.6237 -1590.6237 8.392489e-07 6.4801221e-06 2.5418971e-08 -3.9877944e-06 -1590.6237 0 328442 -1590.6237 -1590.6237 -3.4623065e-07 -6.479584e-06 3.4934898e-06 1.9474023e-06 -1590.6237 0 Loop time of 2.58533 on 1 procs for 870 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 = -1590.60143482 -1590.62373843 -1590.62373843 Force two-norm initial, final = 8.20108 2.78737e-08 Force max component initial, final = 6.85909 7.44971e-09 Final line search alpha, max atom move = 1 7.44971e-09 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9042 | 1.9042 | 1.9042 | 0.0 | 73.66 Neigh | 0.33206 | 0.33206 | 0.33206 | 0.0 | 12.84 Comm | 0.11446 | 0.11446 | 0.11446 | 0.0 | 4.43 Output | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.02 Modify | 0.0019579 | 0.0019579 | 0.0019579 | 0.0 | 0.08 Other | | 0.2321 | | | 8.98 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: 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 = 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 : 328442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328442 -1590.0156 -1590.0156 2639.094 548.98014 -50.960748 7419.2628 -1590.0156 0 328500 -1590.0474 -1590.0474 -539.34503 -475.56891 -672.12958 -470.33659 -1590.0474 0 328600 -1590.0482 -1590.0482 -18.930601 7.8486803 -47.358678 -17.281804 -1590.0482 0 328700 -1590.0482 -1590.0482 -50.11057 -50.347133 -77.422805 -22.561772 -1590.0482 0 328800 -1590.0482 -1590.0482 0.19283947 0.36221382 3.83802 -3.6217154 -1590.0482 0 328900 -1590.0482 -1590.0482 -0.013123596 -0.0084794706 -0.030562771 -0.00032854637 -1590.0482 0 329000 -1590.0482 -1590.0482 0.00069280334 0.0014825319 0.0043450523 -0.0037491741 -1590.0482 0 329100 -1590.0482 -1590.0482 -1.4909533e-05 3.296565e-05 -0.00020139438 0.00012370013 -1590.0482 0 329200 -1590.0482 -1590.0482 -4.4775479e-08 6.42432e-07 -1.0278852e-06 2.5112681e-07 -1590.0482 0 329222 -1590.0482 -1590.0482 4.661957e-07 4.7731558e-07 -2.8315644e-07 1.204428e-06 -1590.0482 0 Loop time of 2.00832 on 1 procs for 780 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 = -1590.0155758 -1590.04817891 -1590.04817891 Force two-norm initial, final = 8.91894 1.53347e-09 Force max component initial, final = 8.52834 1.3844e-09 Final line search alpha, max atom move = 1 1.3844e-09 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4479 | 1.4479 | 1.4479 | 0.0 | 72.09 Neigh | 0.2531 | 0.2531 | 0.2531 | 0.0 | 12.60 Comm | 0.13114 | 0.13114 | 0.13114 | 0.0 | 6.53 Output | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.02 Modify | 0.0013921 | 0.0013921 | 0.0013921 | 0.0 | 0.07 Other | | 0.1744 | | | 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: 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 = 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 : 329222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329222 -1589.2882 -1589.2882 3290.581 -1912.5878 2219.1136 9565.2172 -1589.2882 0 329300 -1589.3394 -1589.3394 -36.388789 -44.389021 20.026838 -84.804183 -1589.3394 0 329400 -1589.3404 -1589.3404 16.5008 -33.257594 24.978787 57.781206 -1589.3404 0 329500 -1589.3404 -1589.3404 -4.863199 12.499778 -26.515351 -0.57402391 -1589.3404 0 329600 -1589.3404 -1589.3404 -0.33151064 -2.6892502 0.17121268 1.5235056 -1589.3404 0 329700 -1589.3404 -1589.3404 -0.36409806 -0.82917699 -1.2552471 0.99212991 -1589.3404 0 329800 -1589.3404 -1589.3404 -0.54376076 0.85646521 -5.2852366 2.7974891 -1589.3404 0 329900 -1589.3404 -1589.3404 -0.38204852 -0.49039757 -0.12669094 -0.52905706 -1589.3404 0 330000 -1589.3404 -1589.3404 -0.11593749 -0.1824466 0.28533546 -0.45070133 -1589.3404 0 330100 -1589.3404 -1589.3404 -0.079503735 -0.074931626 -0.0055047296 -0.15807485 -1589.3404 0 330200 -1589.3404 -1589.3404 -0.037576086 0.0076457005 -0.074541719 -0.045832241 -1589.3404 0 330300 -1589.3404 -1589.3404 0.00066214608 0.01726199 -0.026759477 0.011483925 -1589.3404 0 330355 -1589.3404 -1589.3404 0.0019815275 -0.0012341031 0.0010413161 0.0061373696 -1589.3404 0 Loop time of 3.11496 on 1 procs for 1133 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 = -1589.28822679 -1589.34041257 -1589.34041257 Force two-norm initial, final = 11.9455 8.16016e-06 Force max component initial, final = 10.9979 7.05615e-06 Final line search alpha, max atom move = 1 7.05615e-06 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3308 | 2.3308 | 2.3308 | 0.0 | 74.83 Neigh | 0.31457 | 0.31457 | 0.31457 | 0.0 | 10.10 Comm | 0.14372 | 0.14372 | 0.14372 | 0.0 | 4.61 Output | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.02 Modify | 0.0024781 | 0.0024781 | 0.0024781 | 0.0 | 0.08 Other | | 0.3228 | | | 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: 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 = 185 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 : 330355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330355 -1588.5555 -1588.5555 3424.7083 -1755.726 2026.5139 10003.337 -1588.5555 0 330400 -1588.6089 -1588.6089 833.99249 1455.3393 768.50752 278.13064 -1588.6089 0 330500 -1588.6113 -1588.6113 94.232893 28.102335 96.028543 158.5678 -1588.6113 0 330600 -1588.6114 -1588.6114 -11.98733 -23.564109 10.509188 -22.907069 -1588.6114 0 330700 -1588.6114 -1588.6114 4.3069966 9.7518142 10.456962 -7.2877863 -1588.6114 0 330800 -1588.6114 -1588.6114 0.13168678 -3.727878 6.0105035 -1.8875652 -1588.6114 0 330900 -1588.6114 -1588.6114 -1.1153613 -0.13857789 -1.659462 -1.5480439 -1588.6114 0 331000 -1588.6114 -1588.6114 -0.11625189 -0.0515498 -0.27752318 -0.019682688 -1588.6114 0 331100 -1588.6114 -1588.6114 -0.20770165 -0.38821307 -0.13748485 -0.097407022 -1588.6114 0 331194 -1588.6114 -1588.6114 -0.00018255232 -0.005459746 0.0021602433 0.0027518457 -1588.6114 0 Loop time of 2.00253 on 1 procs for 839 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 = -1588.55553615 -1588.61142612 -1588.61142612 Force two-norm initial, final = 12.3711 8.55575e-06 Force max component initial, final = 11.5052 6.2824e-06 Final line search alpha, max atom move = 1 6.2824e-06 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3832 | 1.3832 | 1.3832 | 0.0 | 69.07 Neigh | 0.35646 | 0.35646 | 0.35646 | 0.0 | 17.80 Comm | 0.081785 | 0.081785 | 0.081785 | 0.0 | 4.08 Output | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.03 Modify | 0.0015423 | 0.0015423 | 0.0015423 | 0.0 | 0.08 Other | | 0.1789 | | | 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: 59692 ave 59692 max 59692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59692 Ave neighs/atom = 514.586 Neighbor list builds = 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 : 331194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331194 -1587.8873 -1587.8873 3176.9781 -1555.3979 1756.5418 9329.7903 -1587.8873 0 331200 -1587.9196 -1587.9196 -495.21437 -1224.8018 1027.2383 -1288.0796 -1587.9196 0 331300 -1587.9354 -1587.9354 -202.00457 -313.81375 -392.89422 100.69427 -1587.9354 0 331400 -1587.9357 -1587.9357 14.039425 18.521796 -10.333448 33.929927 -1587.9357 0 331500 -1587.9357 -1587.9357 8.9387815 13.197239 -15.831996 29.451102 -1587.9357 0 331600 -1587.9357 -1587.9357 0.96008977 0.30546505 1.5751415 0.9996627 -1587.9357 0 331700 -1587.9357 -1587.9357 -1.3359262 -2.3248276 -0.73012769 -0.95282339 -1587.9357 0 331800 -1587.9357 -1587.9357 -0.015799152 -0.038956116 0.050750351 -0.05919169 -1587.9357 0 331892 -1587.9357 -1587.9357 0.00098223897 0.00087426569 0.0024255511 -0.00035309986 -1587.9357 0 Loop time of 1.60258 on 1 procs for 698 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 = -1587.88728222 -1587.93571651 -1587.93571651 Force two-norm initial, final = 11.4945 3.03872e-06 Force max component initial, final = 10.7342 2.79141e-06 Final line search alpha, max atom move = 1 2.79141e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.095 | 1.095 | 1.095 | 0.0 | 68.33 Neigh | 0.26206 | 0.26206 | 0.26206 | 0.0 | 16.35 Comm | 0.087953 | 0.087953 | 0.087953 | 0.0 | 5.49 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.03 Modify | 0.0014875 | 0.0014875 | 0.0014875 | 0.0 | 0.09 Other | | 0.1556 | | | 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: 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 = 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 : 331892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331892 -1587.3179 -1587.3179 2749.7837 -1262.5398 1438.9713 8072.9196 -1587.3179 0 331900 -1587.3422 -1587.3422 -794.13905 -339.30282 -1838.3775 -204.73684 -1587.3422 0 332000 -1587.3539 -1587.3539 -18.054644 -23.806907 -23.748833 -6.6081916 -1587.3539 0 332100 -1587.3541 -1587.3541 -5.2851125 -10.468998 -2.2451457 -3.1411942 -1587.3541 0 332200 -1587.3541 -1587.3541 -3.1613642 -6.1606228 1.5746083 -4.8980781 -1587.3541 0 332300 -1587.3541 -1587.3541 -0.82309353 -1.0663096 -0.53952983 -0.86344115 -1587.3541 0 332400 -1587.3541 -1587.3541 0.12647157 -0.40870547 0.29434045 0.49377974 -1587.3541 0 332500 -1587.3541 -1587.3541 -0.26014976 -0.52200536 -0.26032931 0.0018853933 -1587.3541 0 332600 -1587.3541 -1587.3541 0.018996201 -0.0078490696 -0.019934253 0.084771926 -1587.3541 0 332700 -1587.3541 -1587.3541 0.011754569 0.016979394 0.010789955 0.0074943568 -1587.3541 0 332800 -1587.3541 -1587.3541 0.00023822025 -5.7025386e-05 0.00018846499 0.00058322115 -1587.3541 0 332900 -1587.3541 -1587.3541 1.4358507e-06 8.73164e-07 5.4576642e-06 -2.023276e-06 -1587.3541 0 333000 -1587.3541 -1587.3541 -1.1999622e-06 -1.687182e-06 -1.0222991e-06 -8.9040555e-07 -1587.3541 0 333060 -1587.3541 -1587.3541 1.45125e-08 1.2860344e-08 7.9757839e-08 -4.9080684e-08 -1587.3541 0 Loop time of 2.81171 on 1 procs for 1168 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 = -1587.31793241 -1587.35414611 -1587.35414611 Force two-norm initial, final = 9.91211 1.20057e-10 Force max component initial, final = 9.2911 9.18157e-11 Final line search alpha, max atom move = 1 9.18157e-11 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0567 | 2.0567 | 2.0567 | 0.0 | 73.15 Neigh | 0.33686 | 0.33686 | 0.33686 | 0.0 | 11.98 Comm | 0.11228 | 0.11228 | 0.11228 | 0.0 | 3.99 Output | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.02 Modify | 0.0020869 | 0.0020869 | 0.0020869 | 0.0 | 0.07 Other | | 0.3031 | | | 10.78 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: 59596 ave 59596 max 59596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59596 Ave neighs/atom = 513.759 Neighbor list builds = 215 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 : 333060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333060 -1586.8658 -1586.8658 2185.9819 -968.06558 1103.0165 6422.9949 -1586.8658 0 333100 -1586.8879 -1586.8879 -42.569748 -76.725459 -64.836408 13.852624 -1586.8879 0 333200 -1586.8891 -1586.8891 -6.7405653 3.2699979 -16.156885 -7.3348085 -1586.8891 0 333300 -1586.8892 -1586.8892 23.333024 -8.8980991 24.755485 54.141687 -1586.8892 0 333400 -1586.8892 -1586.8892 0.17565012 0.93655144 -1.6970551 1.287454 -1586.8892 0 333500 -1586.8892 -1586.8892 0.17523063 -0.00013369094 0.34438219 0.18144338 -1586.8892 0 333539 -1586.8892 -1586.8892 -0.04714224 -0.041549906 -0.023287045 -0.076589768 -1586.8892 0 Loop time of 1.54035 on 1 procs for 479 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 = -1586.86578727 -1586.88916861 -1586.88916861 Force two-norm initial, final = 7.87345 0.000135606 Force max component initial, final = 7.39431 8.81706e-05 Final line search alpha, max atom move = 1 8.81706e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9988 | 0.9988 | 0.9988 | 0.0 | 64.84 Neigh | 0.33675 | 0.33675 | 0.33675 | 0.0 | 21.86 Comm | 0.075819 | 0.075819 | 0.075819 | 0.0 | 4.92 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.06 Other | | 0.1279 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 169 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 : 333539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333539 -1586.5387 -1586.5387 1526.4959 -751.10303 753.78354 4576.8073 -1586.5387 0 333600 -1586.5504 -1586.5504 -25.564182 -10.949559 -45.330968 -20.41202 -1586.5504 0 333700 -1586.5509 -1586.5509 -7.0268165 1.546764 -30.466837 7.8396237 -1586.5509 0 333800 -1586.5509 -1586.5509 1.3865961 3.9048007 -0.15897246 0.41395996 -1586.5509 0 333900 -1586.5509 -1586.5509 1.1990726 -1.1906464 3.5699105 1.2179536 -1586.5509 0 334000 -1586.5509 -1586.5509 -0.55933971 0.43615337 -0.26533712 -1.8488354 -1586.5509 0 334100 -1586.5509 -1586.5509 -0.20382458 0.13405296 -0.072583619 -0.6729431 -1586.5509 0 334200 -1586.5509 -1586.5509 -0.11558009 -0.14633757 0.00055048579 -0.20095319 -1586.5509 0 334300 -1586.5509 -1586.5509 0.03697905 0.034247346 0.042065432 0.034624372 -1586.5509 0 334400 -1586.5509 -1586.5509 0.0064735425 0.0014381536 0.009165757 0.0088167168 -1586.5509 0 334500 -1586.5509 -1586.5509 -2.371544e-05 -0.00012577123 -1.0472474e-05 6.5097382e-05 -1586.5509 0 334600 -1586.5509 -1586.5509 -1.5104066e-06 -2.1160129e-06 -1.0735551e-06 -1.3416517e-06 -1586.5509 0 334672 -1586.5509 -1586.5509 -1.5935758e-08 -2.6851573e-09 -9.248142e-09 -3.5873976e-08 -1586.5509 0 Loop time of 3.59056 on 1 procs for 1133 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 = -1586.53866659 -1586.55092911 -1586.55092911 Force two-norm initial, final = 5.62073 6.70789e-11 Force max component initial, final = 5.27017 4.13082e-11 Final line search alpha, max atom move = 1 4.13082e-11 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6347 | 2.6347 | 2.6347 | 0.0 | 73.38 Neigh | 0.29527 | 0.29527 | 0.29527 | 0.0 | 8.22 Comm | 0.19892 | 0.19892 | 0.19892 | 0.0 | 5.54 Output | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.01 Modify | 0.018977 | 0.018977 | 0.018977 | 0.0 | 0.53 Other | | 0.4422 | | | 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: 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 = 155 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 : 334672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334672 -1586.3398 -1586.3398 962.47748 -410.12357 479.52248 2818.0335 -1586.3398 0 334700 -1586.344 -1586.344 -23.702885 223.97406 86.653736 -381.73645 -1586.344 0 334800 -1586.3444 -1586.3444 15.440004 40.36661 9.4363778 -3.4829761 -1586.3444 0 334900 -1586.3444 -1586.3444 0.3593328 -0.55373683 -0.10804548 1.7397807 -1586.3444 0 335000 -1586.3444 -1586.3444 -0.037539486 0.035984467 0.0095845815 -0.15818751 -1586.3444 0 335100 -1586.3444 -1586.3444 -0.0034944626 -0.0024998036 -0.0046907814 -0.0032928027 -1586.3444 0 335200 -1586.3444 -1586.3444 -7.2726049e-05 0.00013001819 -5.2852836e-05 -0.0002953435 -1586.3444 0 335300 -1586.3444 -1586.3444 -1.4680607e-06 -2.9229412e-06 1.3560527e-06 -2.8372935e-06 -1586.3444 0 335400 -1586.3444 -1586.3444 3.4203966e-07 6.5342658e-06 -4.4545105e-06 -1.0536362e-06 -1586.3444 0 335500 -1586.3444 -1586.3444 -1.0547913e-07 -1.2996583e-07 -4.2516726e-08 -1.4395483e-07 -1586.3444 0 335561 -1586.3444 -1586.3444 -5.9728117e-09 -2.1771863e-08 -6.3227726e-09 1.01762e-08 -1586.3444 0 Loop time of 3.08959 on 1 procs for 889 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 = -1586.33979048 -1586.34444514 -1586.34444514 Force two-norm initial, final = 3.4529 4.29897e-11 Force max component initial, final = 3.2455 2.50775e-11 Final line search alpha, max atom move = 1 2.50775e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1946 | 2.1946 | 2.1946 | 0.0 | 71.03 Neigh | 0.38328 | 0.38328 | 0.38328 | 0.0 | 12.41 Comm | 0.18075 | 0.18075 | 0.18075 | 0.0 | 5.85 Output | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.02 Modify | 0.0018773 | 0.0018773 | 0.0018773 | 0.0 | 0.06 Other | | 0.3286 | | | 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: 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 = 164 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 : 335561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335561 -1586.2698 -1586.2698 334.39234 -187.97486 164.40577 1026.7461 -1586.2698 0 335600 -1586.2704 -1586.2704 32.927603 100.94696 63.824961 -65.989113 -1586.2704 0 335700 -1586.2704 -1586.2704 -2.6632865 -4.7668419 -7.981273 4.7582555 -1586.2704 0 335800 -1586.2704 -1586.2704 0.12497159 0.17772501 -0.028328075 0.22551785 -1586.2704 0 335900 -1586.2704 -1586.2704 -0.042196503 0.06713209 0.10578045 -0.29950205 -1586.2704 0 336000 -1586.2704 -1586.2704 0.013936098 0.011431222 0.017121841 0.013255231 -1586.2704 0 336100 -1586.2704 -1586.2704 9.483834e-06 -0.00012823323 0.00016851814 -1.1833413e-05 -1586.2704 0 336107 -1586.2704 -1586.2704 -7.7859391e-06 -0.00016346188 -8.2408503e-06 0.00014834491 -1586.2704 0 Loop time of 1.72414 on 1 procs for 546 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 = -1586.26978685 -1586.27040268 -1586.27040268 Force two-norm initial, final = 1.26188 2.55903e-07 Force max component initial, final = 1.18262 1.88286e-07 Final line search alpha, max atom move = 1 1.88286e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2846 | 1.2846 | 1.2846 | 0.0 | 74.51 Neigh | 0.15416 | 0.15416 | 0.15416 | 0.0 | 8.94 Comm | 0.1273 | 0.1273 | 0.1273 | 0.0 | 7.38 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.02 Modify | 0.0012386 | 0.0012386 | 0.0012386 | 0.0 | 0.07 Other | | 0.1564 | | | 9.07 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: 59543 ave 59543 max 59543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59543 Ave neighs/atom = 513.302 Neighbor list builds = 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 : 336107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336107 -1586.3281 -1586.3281 -280.8236 107.55934 -134.83056 -815.19957 -1586.3281 0 336200 -1586.3284 -1586.3284 -7.7196194 -6.3270348 -29.05307 12.221246 -1586.3284 0 336300 -1586.3284 -1586.3284 0.58837852 0.29517182 0.06379417 1.4061696 -1586.3284 0 336400 -1586.3284 -1586.3284 -0.2073414 0.68706529 -0.23527056 -1.0738189 -1586.3284 0 336500 -1586.3284 -1586.3284 -0.030670581 0.054101307 -0.012788872 -0.13332418 -1586.3284 0 336600 -1586.3284 -1586.3284 0.034626779 0.042665098 0.038790226 0.022425011 -1586.3284 0 336700 -1586.3284 -1586.3284 0.00012404535 -0.00073224144 0.00050195508 0.00060242242 -1586.3284 0 336800 -1586.3284 -1586.3284 -3.4792004e-05 -2.1889109e-05 -5.0239188e-05 -3.2247714e-05 -1586.3284 0 336900 -1586.3284 -1586.3284 -5.7607777e-08 2.7921019e-06 -1.5900377e-06 -1.3748876e-06 -1586.3284 0 336962 -1586.3284 -1586.3284 9.0792194e-09 8.9087091e-08 3.7190343e-09 -6.5568467e-08 -1586.3284 0 Loop time of 3.32807 on 1 procs for 855 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 = -1586.32805111 -1586.32841041 -1586.32841041 Force two-norm initial, final = 0.99108 1.57068e-10 Force max component initial, final = 0.938993 1.02612e-10 Final line search alpha, max atom move = 1 1.02612e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5249 | 2.5249 | 2.5249 | 0.0 | 75.87 Neigh | 0.28813 | 0.28813 | 0.28813 | 0.0 | 8.66 Comm | 0.17617 | 0.17617 | 0.17617 | 0.0 | 5.29 Output | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.01 Modify | 0.0022285 | 0.0022285 | 0.0022285 | 0.0 | 0.07 Other | | 0.3361 | | | 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: 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 = 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 : 336962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336962 -1586.5151 -1586.5151 -778.73429 440.48428 -390.13305 -2386.5541 -1586.5151 0 337000 -1586.5186 -1586.5186 107.61707 213.52629 78.053021 31.27191 -1586.5186 0 337100 -1586.5188 -1586.5188 30.099533 -24.101392 69.116943 45.28305 -1586.5188 0 337200 -1586.5188 -1586.5188 -1.185824 -1.2367856 -0.50137135 -1.819315 -1586.5188 0 337300 -1586.5188 -1586.5188 0.53446263 1.3442773 0.57910042 -0.31998982 -1586.5188 0 337400 -1586.5188 -1586.5188 -0.2670145 -0.77848831 0.28038234 -0.30293755 -1586.5188 0 337500 -1586.5188 -1586.5188 -0.24109246 0.42166941 0.24952863 -1.3944754 -1586.5188 0 337600 -1586.5188 -1586.5188 0.30719349 0.37754646 0.52025729 0.023776721 -1586.5188 0 337700 -1586.5188 -1586.5188 -0.044928298 -0.02036617 -0.02511841 -0.089300312 -1586.5188 0 337800 -1586.5188 -1586.5188 -0.01033312 -0.011720938 0.014730323 -0.034008745 -1586.5188 0 337900 -1586.5188 -1586.5188 -0.00054844501 -0.0020502444 7.0659553e-05 0.0003342498 -1586.5188 0 338000 -1586.5188 -1586.5188 0.00013991855 0.00010047932 0.00012574048 0.00019353584 -1586.5188 0 338100 -1586.5188 -1586.5188 1.0763115e-06 2.9705231e-06 1.1314021e-06 -8.7299079e-07 -1586.5188 0 338164 -1586.5188 -1586.5188 1.4607758e-07 2.63073e-07 3.7451406e-07 -1.9935432e-07 -1586.5188 0 Loop time of 3.56918 on 1 procs for 1202 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 = -1586.51512817 -1586.51882728 -1586.51882728 Force two-norm initial, final = 2.94332 6.65766e-10 Force max component initial, final = 2.74888 4.31336e-10 Final line search alpha, max atom move = 1 4.31336e-10 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8724 | 2.8724 | 2.8724 | 0.0 | 80.48 Neigh | 0.17165 | 0.17165 | 0.17165 | 0.0 | 4.81 Comm | 0.16942 | 0.16942 | 0.16942 | 0.0 | 4.75 Output | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.02 Modify | 0.0026865 | 0.0026865 | 0.0026865 | 0.0 | 0.08 Other | | 0.3524 | | | 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 124 Dangerous builds = 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 : 338164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338164 -1586.8302 -1586.8302 -1318.8496 683.72315 -625.73291 -4014.5391 -1586.8302 0 338200 -1586.8398 -1586.8398 -243.2657 -240.23243 -366.59366 -122.97101 -1586.8398 0 338300 -1586.8406 -1586.8406 4.1282255 17.194162 -5.7680581 0.95857201 -1586.8406 0 338400 -1586.8406 -1586.8406 -0.53557268 -1.9784533 0.43947057 -0.06773527 -1586.8406 0 338500 -1586.8406 -1586.8406 0.78107811 0.077285469 1.4571356 0.80881329 -1586.8406 0 338600 -1586.8406 -1586.8406 0.0068460477 -0.10270714 -0.11549268 0.23873796 -1586.8406 0 338700 -1586.8406 -1586.8406 -0.0048377022 -0.0042579805 0.0018973518 -0.012152478 -1586.8406 0 338800 -1586.8406 -1586.8406 -0.0048469139 -0.0081769949 -0.0036421799 -0.002721567 -1586.8406 0 338888 -1586.8406 -1586.8406 -0.0082730808 -0.0057386389 -0.010317643 -0.0087629605 -1586.8406 0 Loop time of 2.33804 on 1 procs for 724 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 = -1586.83017383 -1586.84063161 -1586.84063161 Force two-norm initial, final = 4.93151 1.70385e-05 Force max component initial, final = 4.62358 1.18812e-05 Final line search alpha, max atom move = 1 1.18812e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6421 | 1.6421 | 1.6421 | 0.0 | 70.23 Neigh | 0.33055 | 0.33055 | 0.33055 | 0.0 | 14.14 Comm | 0.156 | 0.156 | 0.156 | 0.0 | 6.67 Output | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.02 Modify | 0.0013938 | 0.0013938 | 0.0013938 | 0.0 | 0.06 Other | | 0.2076 | | | 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: 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 = 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 : 338888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338888 -1587.27 -1587.27 -1877.2345 898.3384 -874.80508 -5655.2367 -1587.27 0 338900 -1587.2866 -1587.2866 -225.55876 -163.90943 -423.20067 -89.56617 -1587.2866 0 339000 -1587.2901 -1587.2901 45.13889 201.87861 -121.66018 55.198235 -1587.2901 0 339100 -1587.2902 -1587.2902 10.609518 5.6044966 24.58566 1.6383987 -1587.2902 0 339200 -1587.2902 -1587.2902 11.733266 18.278561 -2.0506796 18.971917 -1587.2902 0 339300 -1587.2902 -1587.2902 -1.5696912 -2.7016633 -1.9986185 -0.0087916595 -1587.2902 0 339400 -1587.2902 -1587.2902 1.5329323 0.41990869 1.8922412 2.2866471 -1587.2902 0 339500 -1587.2902 -1587.2902 0.1466376 0.15631011 0.18707419 0.096528513 -1587.2902 0 339587 -1587.2902 -1587.2902 -0.025962634 -0.039008077 -0.018381553 -0.020498271 -1587.2902 0 Loop time of 2.51995 on 1 procs for 699 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 = -1587.27000226 -1587.29021404 -1587.29021404 Force two-norm initial, final = 6.9222 5.76309e-05 Force max component initial, final = 6.51215 4.49071e-05 Final line search alpha, max atom move = 1 4.49071e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7301 | 1.7301 | 1.7301 | 0.0 | 68.66 Neigh | 0.44354 | 0.44354 | 0.44354 | 0.0 | 17.60 Comm | 0.12385 | 0.12385 | 0.12385 | 0.0 | 4.91 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.01 Modify | 0.0015557 | 0.0015557 | 0.0015557 | 0.0 | 0.06 Other | | 0.2205 | | | 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: 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 = 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 : 339587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339587 -1587.826 -1587.826 -2408.4732 1077.2864 -1230.7885 -7071.9174 -1587.826 0 339600 -1587.8518 -1587.8518 31.499426 -125.28842 -92.474795 312.26149 -1587.8518 0 339700 -1587.8577 -1587.8577 133.10348 238.41301 -84.190475 245.0879 -1587.8577 0 339800 -1587.8579 -1587.8579 41.186387 56.42231 46.375798 20.761052 -1587.8579 0 339900 -1587.8579 -1587.8579 6.8794401 11.748982 3.2879293 5.6014095 -1587.8579 0 340000 -1587.8579 -1587.8579 2.5459259 3.6120886 6.261983 -2.2362941 -1587.8579 0 340100 -1587.8579 -1587.8579 0.39620773 1.7656265 -1.2157047 0.63870142 -1587.8579 0 340200 -1587.8579 -1587.8579 0.093029554 0.21215864 0.41435662 -0.34742661 -1587.8579 0 340300 -1587.8579 -1587.8579 -0.10936826 -0.21483429 -0.11305685 -0.00021363505 -1587.8579 0 340400 -1587.8579 -1587.8579 -0.2586452 -0.48694302 -0.29060841 0.0016158164 -1587.8579 0 340500 -1587.8579 -1587.8579 -0.063183108 -0.008677544 -0.05881898 -0.1220528 -1587.8579 0 340600 -1587.8579 -1587.8579 -0.087373995 -0.043316082 -0.17326979 -0.045536114 -1587.8579 0 340689 -1587.8579 -1587.8579 0.0045316457 0.0051579717 0.003176635 0.0052603303 -1587.8579 0 Loop time of 3.6784 on 1 procs for 1102 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 = -1587.82604629 -1587.8579399 -1587.8579399 Force two-norm initial, final = 8.66923 1.01843e-05 Force max component initial, final = 8.14171 6.05623e-06 Final line search alpha, max atom move = 1 6.05623e-06 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5899 | 2.5899 | 2.5899 | 0.0 | 70.41 Neigh | 0.47924 | 0.47924 | 0.47924 | 0.0 | 13.03 Comm | 0.19975 | 0.19975 | 0.19975 | 0.0 | 5.43 Output | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.02 Modify | 0.0024388 | 0.0024388 | 0.0024388 | 0.0 | 0.07 Other | | 0.4064 | | | 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: 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 = 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 : 340689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340689 -1588.481 -1588.481 -2763.5335 1319.3775 -1485.8695 -8124.1084 -1588.481 0 340700 -1588.5157 -1588.5157 -476.66486 -217.39376 -687.99667 -524.60414 -1588.5157 0 340800 -1588.5232 -1588.5232 44.980718 70.328846 -18.738579 83.351888 -1588.5232 0 340900 -1588.524 -1588.524 12.102128 27.315979 23.956373 -14.965967 -1588.524 0 341000 -1588.524 -1588.524 1.7116901 7.3750484 0.97699273 -3.216971 -1588.524 0 341100 -1588.524 -1588.524 -2.4712051 -7.1147774 -3.1033524 2.8045146 -1588.524 0 341200 -1588.524 -1588.524 0.71901276 -2.0550277 2.2789817 1.9330844 -1588.524 0 341300 -1588.524 -1588.524 -0.01256008 0.10263016 -0.030411851 -0.10989855 -1588.524 0 341400 -1588.524 -1588.524 -0.2167865 -0.52838566 -0.034672484 -0.087301354 -1588.524 0 341500 -1588.524 -1588.524 -0.038017418 -0.053991587 -0.01385318 -0.046207487 -1588.524 0 341600 -1588.524 -1588.524 -0.0068910115 -0.0093257496 -0.0052743328 -0.006072952 -1588.524 0 341700 -1588.524 -1588.524 -0.00023514238 -0.00066109405 -1.6817643e-05 -2.751545e-05 -1588.524 0 341800 -1588.524 -1588.524 3.9050938e-07 1.4965309e-06 -6.7130558e-07 3.4630281e-07 -1588.524 0 341900 -1588.524 -1588.524 -1.9161156e-07 3.0358821e-08 -4.3792858e-07 -1.6726492e-07 -1588.524 0 341905 -1588.524 -1588.524 9.9957073e-08 -1.3577969e-07 5.926921e-07 -1.570412e-07 -1588.524 0 Loop time of 3.56942 on 1 procs for 1216 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 = -1588.48101865 -1588.52404215 -1588.52404215 Force two-norm initial, final = 9.98979 7.28332e-10 Force max component initial, final = 9.35046 6.81981e-10 Final line search alpha, max atom move = 1 6.81981e-10 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7069 | 2.7069 | 2.7069 | 0.0 | 75.83 Neigh | 0.33026 | 0.33026 | 0.33026 | 0.0 | 9.25 Comm | 0.14594 | 0.14594 | 0.14594 | 0.0 | 4.09 Output | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.02 Modify | 0.0024168 | 0.0024168 | 0.0024168 | 0.0 | 0.07 Other | | 0.3832 | | | 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: 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 = 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 : 341905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341905 -1589.2004 -1589.2004 -3033.581 1480.1777 -1730.4776 -8850.4432 -1589.2004 0 342000 -1589.2506 -1589.2506 448.48307 414.24729 441.50521 489.69671 -1589.2506 0 342100 -1589.2512 -1589.2512 -40.54755 -101.56423 -4.2638358 -15.814585 -1589.2512 0 342200 -1589.2512 -1589.2512 -4.4834833 -11.948598 -3.3080637 1.8062122 -1589.2512 0 342300 -1589.2512 -1589.2512 0.31434207 -0.27278443 0.090770624 1.12504 -1589.2512 0 342400 -1589.2512 -1589.2512 -0.25321789 -0.38831831 -0.087497019 -0.28383834 -1589.2512 0 342426 -1589.2512 -1589.2512 -0.0037598819 0.0014492822 -0.0079140249 -0.0048149029 -1589.2512 0 Loop time of 1.65806 on 1 procs for 521 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 = -1589.20041705 -1589.25118762 -1589.25118762 Force two-norm initial, final = 10.904 2.44534e-05 Force max component initial, final = 10.1832 9.10334e-06 Final line search alpha, max atom move = 1 9.10334e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0038 | 1.0038 | 1.0038 | 0.0 | 60.54 Neigh | 0.40805 | 0.40805 | 0.40805 | 0.0 | 24.61 Comm | 0.081509 | 0.081509 | 0.081509 | 0.0 | 4.92 Output | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.04 Modify | 0.0048697 | 0.0048697 | 0.0048697 | 0.0 | 0.29 Other | | 0.1591 | | | 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: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 240 Dangerous builds = 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 : 342426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342426 -1589.9211 -1589.9211 -2936.2972 1686.4206 -1953.1068 -8542.2053 -1589.9211 0 342500 -1589.9691 -1589.9691 21.9989 -5.9518646 -17.462856 89.411421 -1589.9691 0 342600 -1589.97 -1589.97 2.838061 18.360598 -7.8353224 -2.0110927 -1589.97 0 342700 -1589.97 -1589.97 2.2653818 1.1126058 1.0974605 4.5860792 -1589.97 0 342800 -1589.97 -1589.97 0.79919326 -7.7883096 -4.3044755 14.490365 -1589.97 0 342900 -1589.97 -1589.97 2.368436 -2.120609 5.0081986 4.2177182 -1589.97 0 343000 -1589.97 -1589.97 -0.7288951 -0.37343724 -1.2122536 -0.60099443 -1589.97 0 343100 -1589.97 -1589.97 -0.016632328 -0.017784969 -0.01574909 -0.016362926 -1589.97 0 343200 -1589.97 -1589.97 1.2171388e-06 3.3622056e-07 2.0993781e-06 1.2158177e-06 -1589.97 0 343300 -1589.97 -1589.97 -3.4021405e-08 9.3867261e-08 3.0653458e-08 -2.2658493e-07 -1589.97 0 343356 -1589.97 -1589.97 -2.9512243e-08 -5.8191235e-10 3.048277e-08 -1.1843759e-07 -1589.97 0 Loop time of 2.23805 on 1 procs for 930 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 = -1589.92110637 -1589.97004353 -1589.97004353 Force two-norm initial, final = 10.6511 1.41536e-10 Force max component initial, final = 9.82523 1.36235e-10 Final line search alpha, max atom move = 1 1.36235e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5962 | 1.5962 | 1.5962 | 0.0 | 71.32 Neigh | 0.32734 | 0.32734 | 0.32734 | 0.0 | 14.63 Comm | 0.10589 | 0.10589 | 0.10589 | 0.0 | 4.73 Output | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.02 Modify | 0.0018661 | 0.0018661 | 0.0018661 | 0.0 | 0.08 Other | | 0.2062 | | | 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: 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 = 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 : 343356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343356 -1590.5391 -1590.5391 -2488.7248 1769.8436 -1984.8884 -7251.1295 -1590.5391 0 343400 -1590.5719 -1590.5719 45.988912 181.12728 -221.20201 178.04146 -1590.5719 0 343500 -1590.5741 -1590.5741 5.0128256 -172.42016 -4.9962439 192.45488 -1590.5741 0 343600 -1590.5741 -1590.5741 -9.4652791 16.909076 -29.261093 -16.04382 -1590.5741 0 343700 -1590.5741 -1590.5741 6.1834977 2.8016601 12.823805 2.9250282 -1590.5741 0 343800 -1590.5742 -1590.5742 0.64010872 0.58451357 0.7839635 0.55184908 -1590.5742 0 343900 -1590.5742 -1590.5742 -0.00040050232 0.024010515 0.03677163 -0.061983652 -1590.5742 0 343985 -1590.5742 -1590.5742 -0.0098240504 -0.079414802 -0.0037725387 0.053715189 -1590.5742 0 Loop time of 2.52734 on 1 procs for 629 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 = -1590.53912547 -1590.57415052 -1590.57415052 Force two-norm initial, final = 9.20352 0.000129355 Force max component initial, final = 8.33757 9.12728e-05 Final line search alpha, max atom move = 1 9.12728e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8192 | 1.8192 | 1.8192 | 0.0 | 71.98 Neigh | 0.36541 | 0.36541 | 0.36541 | 0.0 | 14.46 Comm | 0.12037 | 0.12037 | 0.12037 | 0.0 | 4.76 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0014088 | 0.0014088 | 0.0014088 | 0.0 | 0.06 Other | | 0.2207 | | | 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: 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 = 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 : 343985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343985 -1590.9145 -1590.9145 -1426.8865 1868.6178 -1882.5318 -4266.7456 -1590.9145 0 344000 -1590.9249 -1590.9249 -992.86703 -810.76437 -1915.2796 -252.55715 -1590.9249 0 344100 -1590.9269 -1590.9269 -48.098004 -50.17775 -64.544511 -29.571752 -1590.9269 0 344200 -1590.927 -1590.927 -0.40228517 -3.7602664 -1.0390883 3.5924992 -1590.927 0 344300 -1590.927 -1590.927 -3.0676516 -2.1110673 -6.1459935 -0.94589393 -1590.927 0 344400 -1590.927 -1590.927 0.38137334 -3.7979942 1.4531172 3.488997 -1590.927 0 344500 -1590.927 -1590.927 0.00048946027 0.001221649 0.005689407 -0.0054426752 -1590.927 0 344600 -1590.927 -1590.927 -9.7740812e-06 1.3455545e-05 2.1680892e-06 -4.4945878e-05 -1590.927 0 344700 -1590.927 -1590.927 8.9272448e-08 1.3277978e-07 1.3231641e-07 2.7211512e-09 -1590.927 0 344774 -1590.927 -1590.927 2.7625046e-08 2.9826925e-08 5.7316069e-08 -4.267857e-09 -1590.927 0 Loop time of 2.38369 on 1 procs for 789 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 = -1590.91446942 -1590.92696375 -1590.92696375 Force two-norm initial, final = 5.95559 1.01658e-10 Force max component initial, final = 4.90474 6.58853e-11 Final line search alpha, max atom move = 1 6.58853e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7124 | 1.7124 | 1.7124 | 0.0 | 71.84 Neigh | 0.36801 | 0.36801 | 0.36801 | 0.0 | 15.44 Comm | 0.11091 | 0.11091 | 0.11091 | 0.0 | 4.65 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.02 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.05 Other | | 0.1908 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 175 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 : 344774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344774 -1590.9043 -1590.9043 129.25643 1794.119 -1582.4362 176.08647 -1590.9043 0 344800 -1590.9045 -1590.9045 31.437239 26.89275 37.209161 30.209805 -1590.9045 0 344900 -1590.9045 -1590.9045 -6.1928046 -3.0507555 -1.9608743 -13.566784 -1590.9045 0 345000 -1590.9045 -1590.9045 -0.00046610611 0.017482641 0.0093351971 -0.028216156 -1590.9045 0 345070 -1590.9045 -1590.9045 -0.00011395683 6.7907956e-05 -0.001104322 0.00069454359 -1590.9045 0 Loop time of 0.657322 on 1 procs for 296 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 = -1590.90425466 -1590.90449811 -1590.90449811 Force two-norm initial, final = 2.75765 6.84148e-06 Force max component initial, final = 2.06209 1.35783e-06 Final line search alpha, max atom move = 1 1.35783e-06 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50857 | 0.50857 | 0.50857 | 0.0 | 77.37 Neigh | 0.053874 | 0.053874 | 0.053874 | 0.0 | 8.20 Comm | 0.026349 | 0.026349 | 0.026349 | 0.0 | 4.01 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.10 Other | | 0.06779 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 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 : 345070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345070 -1590.4441 -1590.4441 1999.831 1566.3363 -1136.9752 5570.1319 -1590.4441 0 345100 -1590.461 -1590.461 65.135213 -48.268642 154.75566 88.918623 -1590.461 0 345200 -1590.4629 -1590.4629 -20.441037 -27.318717 -13.475644 -20.528749 -1590.4629 0 345300 -1590.4629 -1590.4629 -12.829101 -12.050148 -29.71428 3.2771248 -1590.4629 0 345400 -1590.4629 -1590.4629 3.2110763 3.644773 7.8860907 -1.8976347 -1590.4629 0 345500 -1590.4629 -1590.4629 -0.31989428 -0.56504537 -0.26081016 -0.13382731 -1590.4629 0 345600 -1590.4629 -1590.4629 0.0035139063 0.045724023 -0.021910957 -0.013271347 -1590.4629 0 345700 -1590.4629 -1590.4629 1.4999103e-05 -4.674764e-05 0.00017877177 -8.7026817e-05 -1590.4629 0 345800 -1590.4629 -1590.4629 2.48004e-06 1.3537964e-05 -1.1811757e-05 5.7139127e-06 -1590.4629 0 345848 -1590.4629 -1590.4629 -1.7809221e-07 1.3789841e-07 2.9960487e-07 -9.7177992e-07 -1590.4629 0 Loop time of 2.83646 on 1 procs for 778 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 = -1590.44413128 -1590.46289212 -1590.46289212 Force two-norm initial, final = 7.03743 1.46912e-09 Force max component initial, final = 6.40217 1.11689e-09 Final line search alpha, max atom move = 1 1.11689e-09 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0791 | 2.0791 | 2.0791 | 0.0 | 73.30 Neigh | 0.33734 | 0.33734 | 0.33734 | 0.0 | 11.89 Comm | 0.14961 | 0.14961 | 0.14961 | 0.0 | 5.27 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.01 Modify | 0.0016696 | 0.0016696 | 0.0016696 | 0.0 | 0.06 Other | | 0.2684 | | | 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: 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 = 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 : 345848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345848 -1589.6054 -1589.6054 3672.3575 1074.0806 -596.41475 10539.407 -1589.6054 0 345900 -1589.6663 -1589.6663 134.95054 -560.10771 694.41913 270.54019 -1589.6663 0 346000 -1589.6692 -1589.6692 21.526984 -4.2331247 21.155495 47.658583 -1589.6692 0 346100 -1589.6692 -1589.6692 -3.0524043 -0.32905002 1.6886807 -10.516844 -1589.6692 0 346200 -1589.6692 -1589.6692 -1.0331874 -1.7154803 -0.64348124 -0.7406006 -1589.6692 0 346300 -1589.6692 -1589.6692 -4.5642949 1.0726075 -4.1446747 -10.620818 -1589.6692 0 346400 -1589.6692 -1589.6692 0.26074116 -0.21634937 0.65975662 0.33881623 -1589.6692 0 346414 -1589.6692 -1589.6692 -0.15689917 0.0010922367 -0.47314384 0.0013540812 -1589.6692 0 Loop time of 1.83212 on 1 procs for 566 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 = -1589.60537849 -1589.6692106 -1589.6692106 Force two-norm initial, final = 12.7141 0.000569283 Force max component initial, final = 12.116 0.000544119 Final line search alpha, max atom move = 1 0.000544119 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1946 | 1.1946 | 1.1946 | 0.0 | 65.20 Neigh | 0.42728 | 0.42728 | 0.42728 | 0.0 | 23.32 Comm | 0.083155 | 0.083155 | 0.083155 | 0.0 | 4.54 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.02 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.06 Other | | 0.1258 | | | 6.86 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: 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 = 231 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346414 -1588.5517 -1588.5517 4852.4285 548.95426 -148.80424 14157.135 -1588.5517 0 346500 -1588.6571 -1588.6571 58.955632 -446.84644 585.21439 38.49895 -1588.6571 0 346600 -1588.66 -1588.66 16.188075 32.229217 31.338624 -15.003616 -1588.66 0 346700 -1588.6601 -1588.6601 -26.115018 -7.5576303 -11.900754 -58.88667 -1588.6601 0 346800 -1588.6601 -1588.6601 4.3515728 29.126036 -20.441104 4.3697864 -1588.6601 0 346900 -1588.6601 -1588.6601 0.75249623 0.81613543 0.80729012 0.63406315 -1588.6601 0 347000 -1588.6601 -1588.6601 0.083404113 -0.0096160318 0.11046482 0.14936355 -1588.6601 0 347044 -1588.6601 -1588.6601 -0.0002597601 -0.0082985182 0.00050942491 0.0070098129 -1588.6601 0 Loop time of 1.35674 on 1 procs for 630 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 = -1588.55167287 -1588.66005551 -1588.66005551 Force two-norm initial, final = 16.967 3.2274e-05 Force max component initial, final = 16.2805 9.54861e-06 Final line search alpha, max atom move = 1 9.54861e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9233 | 0.9233 | 0.9233 | 0.0 | 68.05 Neigh | 0.25706 | 0.25706 | 0.25706 | 0.0 | 18.95 Comm | 0.06175 | 0.06175 | 0.06175 | 0.0 | 4.55 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.02 Modify | 0.0011017 | 0.0011017 | 0.0011017 | 0.0 | 0.08 Other | | 0.1133 | | | 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 237 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347044 -1587.4443 -1587.4443 5267.9057 -51.810441 178.0279 15677.5 -1587.4443 0 347100 -1587.5695 -1587.5695 796.1318 591.9744 80.008684 1716.4123 -1587.5695 0 347200 -1587.5739 -1587.5739 0.94231362 -37.543587 13.780834 26.589694 -1587.5739 0 347300 -1587.574 -1587.574 -15.520726 25.481853 -81.858236 9.8142048 -1587.574 0 347400 -1587.574 -1587.574 6.3139789 0.60481683 10.773951 7.5631686 -1587.574 0 347500 -1587.574 -1587.574 -2.4276589 -4.458771 4.583003 -7.4072088 -1587.574 0 347600 -1587.574 -1587.574 -0.40928915 3.216211e-06 -2.4152534 1.1873827 -1587.574 0 347700 -1587.574 -1587.574 0.28197115 0.59133185 0.14426685 0.11031476 -1587.574 0 347724 -1587.574 -1587.574 0.40825091 0.43846331 0.55730356 0.22898586 -1587.574 0 Loop time of 1.76784 on 1 procs for 680 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1587.4442871 -1587.5740367 -1587.5740367 Force two-norm initial, final = 18.7768 0.00105872 Force max component initial, final = 18.0372 0.000641481 Final line search alpha, max atom move = 1 0.000641481 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1113 | 1.1113 | 1.1113 | 0.0 | 62.86 Neigh | 0.44255 | 0.44255 | 0.44255 | 0.0 | 25.03 Comm | 0.066947 | 0.066947 | 0.066947 | 0.0 | 3.79 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.06 Other | | 0.1457 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 275 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 : 347724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347724 -1586.3831 -1586.3831 5241.0344 -404.88783 335.59246 15792.399 -1586.3831 0 347800 -1586.5084 -1586.5084 314.693 1345.8114 -115.73322 -285.99915 -1586.5084 0 347900 -1586.5119 -1586.5119 -14.312214 -11.906341 -10.984521 -20.045781 -1586.5119 0 348000 -1586.512 -1586.512 -6.0634013 31.27825 -66.382248 16.913794 -1586.512 0 348100 -1586.512 -1586.512 -0.92756809 -1.638254 -0.65840403 -0.48604625 -1586.512 0 348200 -1586.512 -1586.512 2.9765952 3.6511794 4.2794389 0.99916721 -1586.512 0 348300 -1586.512 -1586.512 0.36272221 -0.23638525 1.0304611 0.2940908 -1586.512 0 348400 -1586.512 -1586.512 0.15325887 0.34126762 0.14561911 -0.027110133 -1586.512 0 348500 -1586.512 -1586.512 -0.0027852544 -0.0027588332 -0.016906325 0.011309395 -1586.512 0 348543 -1586.512 -1586.512 0.0014469171 0.001442497 0.0012381307 0.0016601237 -1586.512 0 Loop time of 2.21468 on 1 procs for 819 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 = -1586.38306339 -1586.51197622 -1586.51197622 Force two-norm initial, final = 18.9104 3.84594e-06 Force max component initial, final = 18.1787 1.91088e-06 Final line search alpha, max atom move = 1 1.91088e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4346 | 1.4346 | 1.4346 | 0.0 | 64.78 Neigh | 0.3996 | 0.3996 | 0.3996 | 0.0 | 18.04 Comm | 0.14351 | 0.14351 | 0.14351 | 0.0 | 6.48 Output | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.02 Modify | 0.0018737 | 0.0018737 | 0.0018737 | 0.0 | 0.08 Other | | 0.2346 | | | 10.59 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: 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 = 263 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348543 -1585.4207 -1585.4207 4859.2553 -669.38492 396.55627 14850.595 -1585.4207 0 348600 -1585.5291 -1585.5291 515.9746 11.181191 1047.7282 489.01438 -1585.5291 0 348700 -1585.5334 -1585.5334 123.54144 68.020712 102.89332 199.71028 -1585.5334 0 348800 -1585.5335 -1585.5335 -3.3796312 -11.418502 -2.1663358 3.4459441 -1585.5335 0 348900 -1585.5336 -1585.5336 -1.372038 1.3295869 -2.2626193 -3.1830816 -1585.5336 0 349000 -1585.5336 -1585.5336 2.3947033 3.4533624 9.2382685 -5.5075211 -1585.5336 0 349100 -1585.5336 -1585.5336 -1.0539382 -1.9134955 -0.90714139 -0.34117771 -1585.5336 0 349200 -1585.5336 -1585.5336 0.81360599 0.98764982 0.78996289 0.66320527 -1585.5336 0 349300 -1585.5336 -1585.5336 0.11592309 -0.0064222174 0.26415228 0.090039207 -1585.5336 0 349400 -1585.5336 -1585.5336 0.021893797 -0.085969585 0.079095095 0.072555882 -1585.5336 0 349500 -1585.5336 -1585.5336 0.030974253 0.012105481 -0.010788442 0.091605721 -1585.5336 0 349600 -1585.5336 -1585.5336 0.073096925 0.065325307 0.073865742 0.080099728 -1585.5336 0 349700 -1585.5336 -1585.5336 4.4579218e-05 3.9442469e-05 4.4252177e-05 5.0043009e-05 -1585.5336 0 349800 -1585.5336 -1585.5336 -1.2419378e-07 -1.4899794e-07 -1.57293e-07 -6.629039e-08 -1585.5336 0 349877 -1585.5336 -1585.5336 2.3249827e-07 5.3782493e-07 4.5239378e-08 1.1443051e-07 -1585.5336 0 Loop time of 4.177 on 1 procs for 1334 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 = -1585.42073555 -1585.53355249 -1585.53355249 Force two-norm initial, final = 17.7863 6.45733e-10 Force max component initial, final = 17.1037 6.19798e-10 Final line search alpha, max atom move = 1 6.19798e-10 Iterations, force evaluations = 1334 2668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2524 | 3.2524 | 3.2524 | 0.0 | 77.86 Neigh | 0.35631 | 0.35631 | 0.35631 | 0.0 | 8.53 Comm | 0.15243 | 0.15243 | 0.15243 | 0.0 | 3.65 Output | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.02 Modify | 0.0025606 | 0.0025606 | 0.0025606 | 0.0 | 0.06 Other | | 0.4126 | | | 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: 59527 ave 59527 max 59527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59527 Ave neighs/atom = 513.164 Neighbor list builds = 268 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 : 349877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349877 -1584.5809 -1584.5809 4342.8133 -780.82426 418.5759 13390.688 -1584.5809 0 349900 -1584.6631 -1584.6631 -332.4739 -488.11692 175.34991 -684.65468 -1584.6631 0 350000 -1584.6712 -1584.6712 64.904089 99.761636 351.1644 -256.21377 -1584.6712 0 350100 -1584.6717 -1584.6717 16.759 -11.258215 14.54551 46.989705 -1584.6717 0 350200 -1584.6717 -1584.6717 7.0297787 7.8927934 9.1567052 4.0398375 -1584.6717 0 350300 -1584.6717 -1584.6717 -0.23278609 -0.38311385 -0.15209367 -0.16315075 -1584.6717 0 350400 -1584.6717 -1584.6717 -0.26567309 -0.23618562 -0.59751045 0.036676802 -1584.6717 0 350500 -1584.6717 -1584.6717 0.13116926 -0.19419103 0.42066979 0.16702901 -1584.6717 0 350537 -1584.6717 -1584.6717 0.043370926 0.07608175 0.16365839 -0.10962736 -1584.6717 0 Loop time of 1.7163 on 1 procs for 660 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 = -1584.5809052 -1584.67170791 -1584.67170791 Force two-norm initial, final = 16.036 0.000281622 Force max component initial, final = 15.4302 0.000188665 Final line search alpha, max atom move = 1 0.000188665 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0521 | 1.0521 | 1.0521 | 0.0 | 61.30 Neigh | 0.42471 | 0.42471 | 0.42471 | 0.0 | 24.75 Comm | 0.077019 | 0.077019 | 0.077019 | 0.0 | 4.49 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.03 Modify | 0.0014379 | 0.0014379 | 0.0014379 | 0.0 | 0.08 Other | | 0.1606 | | | 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: 59503 ave 59503 max 59503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59503 Ave neighs/atom = 512.957 Neighbor list builds = 263 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 : 350537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350537 -1583.8705 -1583.8705 3617.9101 -900.14406 328.23268 11425.642 -1583.8705 0 350600 -1583.9351 -1583.9351 -41.267386 -273.30329 -22.624767 172.1259 -1583.9351 0 350700 -1583.9377 -1583.9377 23.101864 35.108328 1.6279331 32.569329 -1583.9377 0 350800 -1583.9377 -1583.9377 -1.2265621 11.139616 -8.4427049 -6.3765972 -1583.9377 0 350900 -1583.9377 -1583.9377 -0.48376734 -0.14239751 -2.0901736 0.78126905 -1583.9377 0 351000 -1583.9377 -1583.9377 0.019893564 0.022530151 0.059316642 -0.022166102 -1583.9377 0 351100 -1583.9377 -1583.9377 -0.011803051 0.010338772 0.0070823586 -0.052830283 -1583.9377 0 351200 -1583.9377 -1583.9377 -0.0030360162 -0.0029413066 -0.00022230074 -0.0059444415 -1583.9377 0 351286 -1583.9377 -1583.9377 -9.5120139e-07 0.00020481729 -0.00024658659 3.8915696e-05 -1583.9377 0 Loop time of 2.17801 on 1 procs for 749 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 = -1583.87050009 -1583.93768717 -1583.93768717 Force two-norm initial, final = 13.7022 3.95616e-07 Force max component initial, final = 13.1721 2.84383e-07 Final line search alpha, max atom move = 1 2.84383e-07 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4698 | 1.4698 | 1.4698 | 0.0 | 67.48 Neigh | 0.45609 | 0.45609 | 0.45609 | 0.0 | 20.94 Comm | 0.067079 | 0.067079 | 0.067079 | 0.0 | 3.08 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.01 Modify | 0.0012469 | 0.0012469 | 0.0012469 | 0.0 | 0.06 Other | | 0.1835 | | | 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: 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 = 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 : 351286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351286 -1583.2858 -1583.2858 2980.4087 -819.32809 300.93784 9459.6164 -1583.2858 0 351300 -1583.3235 -1583.3235 -444.07459 136.36701 -1283.1042 -185.48659 -1583.3235 0 351400 -1583.3322 -1583.3322 -41.023441 -52.814486 -56.719301 -13.536536 -1583.3322 0 351500 -1583.3325 -1583.3325 -16.237416 -42.788004 1.968151 -7.8923958 -1583.3325 0 351600 -1583.3325 -1583.3325 -7.5337849 -9.0843061 -10.664081 -2.8529679 -1583.3325 0 351700 -1583.3325 -1583.3325 0.38321384 -0.40517791 1.0382175 0.51660191 -1583.3325 0 351800 -1583.3325 -1583.3325 -0.26578906 -1.1602703 -0.69009337 1.0529965 -1583.3325 0 351900 -1583.3325 -1583.3325 -0.077228504 -0.086184758 -0.080464979 -0.065035774 -1583.3325 0 352000 -1583.3325 -1583.3325 -5.2589018e-06 2.0483778e-05 -5.0448183e-05 1.41877e-05 -1583.3325 0 352100 -1583.3325 -1583.3325 -4.3786231e-08 -3.8773487e-07 4.2012828e-08 2.1436335e-07 -1583.3325 0 352137 -1583.3325 -1583.3325 -1.9840853e-07 -2.2009239e-07 2.1239838e-07 -5.8753157e-07 -1583.3325 0 Loop time of 2.22748 on 1 procs for 851 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 = -1583.285847 -1583.33248804 -1583.33248804 Force two-norm initial, final = 11.3508 8.15435e-10 Force max component initial, final = 10.91 6.77614e-10 Final line search alpha, max atom move = 1 6.77614e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6755 | 1.6755 | 1.6755 | 0.0 | 75.22 Neigh | 0.26184 | 0.26184 | 0.26184 | 0.0 | 11.76 Comm | 0.075912 | 0.075912 | 0.075912 | 0.0 | 3.41 Output | 0.016168 | 0.016168 | 0.016168 | 0.0 | 0.73 Modify | 0.021379 | 0.021379 | 0.021379 | 0.0 | 0.96 Other | | 0.1767 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 222 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 : 352137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352137 -1582.824 -1582.824 2385.8246 -658.89042 271.80205 7544.562 -1582.824 0 352200 -1582.8529 -1582.8529 -33.58828 -11.263849 -71.636073 -17.864917 -1582.8529 0 352300 -1582.8539 -1582.8539 -5.6115074 -12.766587 2.425256 -6.4931909 -1582.8539 0 352400 -1582.8539 -1582.8539 -0.51112744 -3.0946314 1.6563839 -0.095134838 -1582.8539 0 352500 -1582.8539 -1582.8539 -0.14303467 -0.57055391 -0.26344406 0.40489396 -1582.8539 0 352587 -1582.8539 -1582.8539 -0.12194683 -0.15317401 -0.10841767 -0.1042488 -1582.8539 0 Loop time of 0.921099 on 1 procs for 450 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 = -1582.82404207 -1582.85386145 -1582.85386145 Force two-norm initial, final = 9.0497 0.000248104 Force max component initial, final = 8.70438 0.000176777 Final line search alpha, max atom move = 1 0.000176777 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66679 | 0.66679 | 0.66679 | 0.0 | 72.39 Neigh | 0.13887 | 0.13887 | 0.13887 | 0.0 | 15.08 Comm | 0.036069 | 0.036069 | 0.036069 | 0.0 | 3.92 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.07 Other | | 0.07853 | | | 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 352587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352587 -1582.4812 -1582.4812 1744.4073 -539.92992 181.14016 5592.0116 -1582.4812 0 352600 -1582.4945 -1582.4945 206.6698 161.03738 226.67286 232.29914 -1582.4945 0 352700 -1582.4978 -1582.4978 21.949381 -30.18815 76.810702 19.22559 -1582.4978 0 352800 -1582.4979 -1582.4979 -0.87393551 -14.356054 -13.247585 24.981833 -1582.4979 0 352900 -1582.4979 -1582.4979 -1.1836942 -1.1465146 -1.4700279 -0.93454016 -1582.4979 0 353000 -1582.4979 -1582.4979 -0.12629749 -0.094152027 -0.26863225 -0.016108204 -1582.4979 0 353100 -1582.4979 -1582.4979 -0.08675222 0.016961537 -0.16872606 -0.10849214 -1582.4979 0 353200 -1582.4979 -1582.4979 -0.038517697 -0.092491323 0.10149755 -0.12455932 -1582.4979 0 353300 -1582.4979 -1582.4979 0.041894084 0.26750866 -0.091604552 -0.050221856 -1582.4979 0 353400 -1582.4979 -1582.4979 0.0017265 0.0014208274 0.0047022951 -0.00094362244 -1582.4979 0 353466 -1582.4979 -1582.4979 -6.1656837e-05 8.4765478e-06 0.00012656805 -0.00032001511 -1582.4979 0 Loop time of 3.13599 on 1 procs for 879 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 = -1582.48120263 -1582.49785308 -1582.49785308 Force two-norm initial, final = 6.71182 4.25416e-07 Force max component initial, final = 6.45351 3.69317e-07 Final line search alpha, max atom move = 1 3.69317e-07 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3884 | 2.3884 | 2.3884 | 0.0 | 76.16 Neigh | 0.29641 | 0.29641 | 0.29641 | 0.0 | 9.45 Comm | 0.14541 | 0.14541 | 0.14541 | 0.0 | 4.64 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.01 Modify | 0.0016203 | 0.0016203 | 0.0016203 | 0.0 | 0.05 Other | | 0.3038 | | | 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 353466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353466 -1582.2529 -1582.2529 1139.318 -408.57818 109.85583 3716.6762 -1582.2529 0 353500 -1582.2599 -1582.2599 -198.36959 -148.53684 -214.40763 -232.16429 -1582.2599 0 353600 -1582.2603 -1582.2603 -0.31877192 -8.9721551 6.3444597 1.6713796 -1582.2603 0 353700 -1582.2603 -1582.2603 7.2351632 6.8975705 9.5058025 5.3021167 -1582.2603 0 353800 -1582.2603 -1582.2603 -0.052680491 0.63988399 -0.36923538 -0.42869008 -1582.2603 0 353900 -1582.2603 -1582.2603 0.033467153 -0.047333961 0.060780649 0.08695477 -1582.2603 0 354000 -1582.2603 -1582.2603 -0.014036711 -0.028348512 -0.011917169 -0.0018444525 -1582.2603 0 354100 -1582.2603 -1582.2603 -2.3408696e-05 6.6316132e-05 0.0003401543 -0.00047669652 -1582.2603 0 354200 -1582.2603 -1582.2603 -2.5890629e-06 -3.4052252e-05 -0.00032422495 0.00035051001 -1582.2603 0 354263 -1582.2603 -1582.2603 3.8066412e-06 8.5625447e-06 6.4075334e-06 -3.5501546e-06 -1582.2603 0 Loop time of 1.68397 on 1 procs for 797 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 = -1582.25288761 -1582.2603358 -1582.2603358 Force two-norm initial, final = 4.4651 1.40231e-08 Force max component initial, final = 4.29019 9.88537e-09 Final line search alpha, max atom move = 1 9.88537e-09 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2905 | 1.2905 | 1.2905 | 0.0 | 76.64 Neigh | 0.16149 | 0.16149 | 0.16149 | 0.0 | 9.59 Comm | 0.070569 | 0.070569 | 0.070569 | 0.0 | 4.19 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.02 Modify | 0.0014677 | 0.0014677 | 0.0014677 | 0.0 | 0.09 Other | | 0.1595 | | | 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: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 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 : 354263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354263 -1582.1365 -1582.1365 679.20937 -76.853973 137.75377 1976.7283 -1582.1365 0 354300 -1582.1384 -1582.1384 23.927599 -24.456238 66.782672 29.456363 -1582.1384 0 354400 -1582.1386 -1582.1386 -90.047007 -143.11246 -97.239561 -29.789005 -1582.1386 0 354500 -1582.1386 -1582.1386 -3.1547373 -2.8777419 -5.7634381 -0.82303188 -1582.1386 0 354600 -1582.1386 -1582.1386 0.56990663 1.1862379 0.34599543 0.17748653 -1582.1386 0 354700 -1582.1386 -1582.1386 -0.00031000162 -0.038902639 -0.025074118 0.063046752 -1582.1386 0 354800 -1582.1386 -1582.1386 0.0019304097 0.00065819786 0.0050316807 0.00010135049 -1582.1386 0 354801 -1582.1386 -1582.1386 -0.0038141976 -0.0034422472 -0.0050630475 -0.0029372982 -1582.1386 0 Loop time of 1.54153 on 1 procs for 538 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 = -1582.13653969 -1582.13858467 -1582.13858467 Force two-norm initial, final = 2.36224 9.93489e-06 Force max component initial, final = 2.28208 5.84559e-06 Final line search alpha, max atom move = 1 5.84559e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1454 | 1.1454 | 1.1454 | 0.0 | 74.31 Neigh | 0.1497 | 0.1497 | 0.1497 | 0.0 | 9.71 Comm | 0.09031 | 0.09031 | 0.09031 | 0.0 | 5.86 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.02 Modify | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.07 Other | | 0.1547 | | | 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: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 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 : 354801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354801 -1582.1317 -1582.1317 2.2383684 -53.247401 -6.0424316 66.004938 -1582.1317 0 354900 -1582.1317 -1582.1317 0.036620595 -0.04008741 0.2057966 -0.055847399 -1582.1317 0 355000 -1582.1317 -1582.1317 0.018231811 0.025053118 0.021577062 0.0080652534 -1582.1317 0 355100 -1582.1317 -1582.1317 0.00042664469 -0.00056657258 0.0012190401 0.00062746658 -1582.1317 0 355200 -1582.1317 -1582.1317 2.8863435e-07 -3.1247769e-06 -4.1369383e-06 8.1276183e-06 -1582.1317 0 355223 -1582.1317 -1582.1317 -8.4452123e-07 -8.5070789e-07 -4.8503246e-07 -1.1978233e-06 -1582.1317 0 Loop time of 1.08213 on 1 procs for 422 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 = -1582.13165741 -1582.13166316 -1582.13166316 Force two-norm initial, final = 0.104 2.33234e-09 Force max component initial, final = 0.0762073 1.38297e-09 Final line search alpha, max atom move = 1 1.38297e-09 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88697 | 0.88697 | 0.88697 | 0.0 | 81.96 Neigh | 0.025496 | 0.025496 | 0.025496 | 0.0 | 2.36 Comm | 0.034152 | 0.034152 | 0.034152 | 0.0 | 3.16 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.08 Other | | 0.1345 | | | 12.43 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 355223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355223 -1582.2373 -1582.2373 -491.31086 175.84846 -53.257927 -1596.5231 -1582.2373 0 355300 -1582.2388 -1582.2388 27.011493 63.560481 46.411264 -28.937266 -1582.2388 0 355400 -1582.2388 -1582.2388 -35.076065 -15.498524 -68.445158 -21.284514 -1582.2388 0 355500 -1582.2388 -1582.2388 -2.0868861 0.6946003 -2.2005091 -4.7547495 -1582.2388 0 355600 -1582.2388 -1582.2388 0.42462556 0.95427267 0.47818975 -0.15858573 -1582.2388 0 355700 -1582.2388 -1582.2388 -0.013330559 0.024093331 -0.034686962 -0.029398046 -1582.2388 0 355800 -1582.2388 -1582.2388 -0.00036735523 -0.0032014384 0.0008254292 0.0012739436 -1582.2388 0 355900 -1582.2388 -1582.2388 -2.2951625e-05 -8.9026139e-06 -3.3193404e-05 -2.6758856e-05 -1582.2388 0 356000 -1582.2388 -1582.2388 5.9330633e-08 1.0844583e-07 1.3739308e-07 -6.7847007e-08 -1582.2388 0 356100 -1582.2388 -1582.2388 3.2279969e-07 2.5186224e-07 4.8910594e-07 2.2743089e-07 -1582.2388 0 356134 -1582.2388 -1582.2388 -6.5227899e-09 -4.4421296e-09 1.4296147e-08 -2.9422387e-08 -1582.2388 0 Loop time of 2.46141 on 1 procs for 911 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 = -1582.23733104 -1582.238789 -1582.238789 Force two-norm initial, final = 1.9187 6.28054e-11 Force max component initial, final = 1.8433 3.39702e-11 Final line search alpha, max atom move = 1 3.39702e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8408 | 1.8408 | 1.8408 | 0.0 | 74.79 Neigh | 0.2412 | 0.2412 | 0.2412 | 0.0 | 9.80 Comm | 0.10748 | 0.10748 | 0.10748 | 0.0 | 4.37 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.02 Modify | 0.0015996 | 0.0015996 | 0.0015996 | 0.0 | 0.06 Other | | 0.27 | | | 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: 59445 ave 59445 max 59445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59445 Ave neighs/atom = 512.457 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 : 356134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356134 -1582.4548 -1582.4548 -985.12629 388.44012 -70.768911 -3273.0501 -1582.4548 0 356200 -1582.4609 -1582.4609 27.858873 127.89444 1.1564541 -45.474276 -1582.4609 0 356300 -1582.461 -1582.461 7.3882635 9.5924264 2.8853377 9.6870263 -1582.461 0 356400 -1582.4611 -1582.4611 -2.3790645 -1.3356429 -6.2135958 0.41204525 -1582.4611 0 356500 -1582.4611 -1582.4611 0.45945478 0.65404283 -0.016025734 0.74034724 -1582.4611 0 356600 -1582.4611 -1582.4611 -0.090568023 0.063561187 -0.53947809 0.20421284 -1582.4611 0 356700 -1582.4611 -1582.4611 -0.0036200931 -0.00086648957 0.0017630916 -0.011756881 -1582.4611 0 356800 -1582.4611 -1582.4611 -0.0013062132 -0.0030226932 -0.0015877047 0.00069175811 -1582.4611 0 356900 -1582.4611 -1582.4611 -7.4192236e-06 -1.0098508e-05 -1.2227671e-05 6.8508571e-08 -1582.4611 0 357000 -1582.4611 -1582.4611 -2.623717e-07 -1.1635255e-07 -8.2763755e-08 -5.879988e-07 -1582.4611 0 357012 -1582.4611 -1582.4611 1.8483768e-08 2.4144191e-08 -8.5185627e-09 3.9825677e-08 -1582.4611 0 Loop time of 2.05702 on 1 procs for 878 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 = -1582.45482309 -1582.46105113 -1582.46105113 Force two-norm initial, final = 3.93541 6.47238e-11 Force max component initial, final = 3.77873 4.59787e-11 Final line search alpha, max atom move = 1 4.59787e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5626 | 1.5626 | 1.5626 | 0.0 | 75.96 Neigh | 0.18918 | 0.18918 | 0.18918 | 0.0 | 9.20 Comm | 0.08764 | 0.08764 | 0.08764 | 0.0 | 4.26 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.02 Modify | 0.0015039 | 0.0015039 | 0.0015039 | 0.0 | 0.07 Other | | 0.2157 | | | 10.49 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: 59437 ave 59437 max 59437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59437 Ave neighs/atom = 512.388 Neighbor list builds = 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 : 357012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357012 -1582.7867 -1582.7867 -1560.7492 422.32703 -164.37605 -4940.1985 -1582.7867 0 357100 -1582.8008 -1582.8008 -340.55125 -157.89414 -220.01791 -643.7417 -1582.8008 0 357200 -1582.8011 -1582.8011 -1.1909865 -1.7504386 3.6408175 -5.4633385 -1582.8011 0 357300 -1582.8011 -1582.8011 -5.1556878 18.647189 -16.489623 -17.624629 -1582.8011 0 357400 -1582.8011 -1582.8011 0.06789214 0.72711224 -0.19399812 -0.3294377 -1582.8011 0 357500 -1582.8011 -1582.8011 -0.026656901 0.17903244 -0.4894087 0.23040555 -1582.8011 0 357600 -1582.8011 -1582.8011 -0.0001556173 -0.0014026608 -0.00039109783 0.0013269067 -1582.8011 0 357700 -1582.8011 -1582.8011 -8.0100919e-06 9.3332902e-05 -1.5169722e-05 -0.00010219346 -1582.8011 0 357800 -1582.8011 -1582.8011 1.5822179e-07 4.2042721e-07 3.3613595e-07 -2.8189779e-07 -1582.8011 0 357840 -1582.8011 -1582.8011 -4.1048575e-08 -4.3196948e-08 -8.0567759e-08 6.1898295e-10 -1582.8011 0 Loop time of 2.4189 on 1 procs for 828 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 = -1582.78667631 -1582.80109586 -1582.80109586 Force two-norm initial, final = 5.92241 1.87325e-10 Force max component initial, final = 5.70269 9.29854e-11 Final line search alpha, max atom move = 1 9.29854e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6815 | 1.6815 | 1.6815 | 0.0 | 69.52 Neigh | 0.40415 | 0.40415 | 0.40415 | 0.0 | 16.71 Comm | 0.1296 | 0.1296 | 0.1296 | 0.0 | 5.36 Output | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.02 Modify | 0.0018067 | 0.0018067 | 0.0018067 | 0.0 | 0.07 Other | | 0.2012 | | | 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: 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 = 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 : 357840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357840 -1583.2369 -1583.2369 -2075.7758 556.68056 -236.8946 -6547.1134 -1583.2369 0 357900 -1583.262 -1583.262 -14.01988 -49.189926 -0.92025266 8.0505389 -1583.262 0 358000 -1583.2628 -1583.2628 -4.6797233 -20.574049 -3.970449 10.505328 -1583.2628 0 358100 -1583.2628 -1583.2628 2.2672773 3.0560038 4.1481673 -0.40233926 -1583.2628 0 358200 -1583.2628 -1583.2628 0.77017456 0.56559624 0.91884231 0.82608512 -1583.2628 0 358300 -1583.2628 -1583.2628 -0.013670005 -0.031888083 -0.013921891 0.0047999591 -1583.2628 0 358377 -1583.2628 -1583.2628 0.036023653 0.025875759 0.051273662 0.030921537 -1583.2628 0 Loop time of 1.60419 on 1 procs for 537 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 = -1583.23693078 -1583.2627963 -1583.2627963 Force two-norm initial, final = 7.85033 7.55393e-05 Force max component initial, final = 7.55605 5.91605e-05 Final line search alpha, max atom move = 1 5.91605e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0802 | 1.0802 | 1.0802 | 0.0 | 67.34 Neigh | 0.22803 | 0.22803 | 0.22803 | 0.0 | 14.21 Comm | 0.069959 | 0.069959 | 0.069959 | 0.0 | 4.36 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.06 Other | | 0.2249 | | | 14.02 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: 59413 ave 59413 max 59413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59413 Ave neighs/atom = 512.181 Neighbor list builds = 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 : 358377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358377 -1583.8095 -1583.8095 -2572.7192 642.38423 -258.4591 -8102.0828 -1583.8095 0 358400 -1583.8447 -1583.8447 224.55673 330.55667 211.44842 131.6651 -1583.8447 0 358500 -1583.8497 -1583.8497 -45.307899 29.30982 -73.826656 -91.40686 -1583.8497 0 358600 -1583.85 -1583.85 0.60604643 -4.7897472 10.104336 -3.4964492 -1583.85 0 358700 -1583.85 -1583.85 -2.4653117 -12.058733 -5.7919712 10.454769 -1583.85 0 358800 -1583.85 -1583.85 -1.2669514 -1.3471224 -0.44612765 -2.0076041 -1583.85 0 358900 -1583.85 -1583.85 -0.068117877 -0.12396503 -0.18171337 0.10132477 -1583.85 0 359000 -1583.85 -1583.85 -0.014740973 -0.032675869 -0.021396955 0.0098499058 -1583.85 0 359100 -1583.85 -1583.85 -0.0066687679 -0.0034187594 -0.0036053096 -0.012982235 -1583.85 0 359200 -1583.85 -1583.85 -6.721667e-06 -5.5406923e-06 -5.1682004e-06 -9.4561083e-06 -1583.85 0 359254 -1583.85 -1583.85 3.1997008e-08 1.5144542e-08 5.7276282e-08 2.3570201e-08 -1583.85 0 Loop time of 1.94352 on 1 procs for 877 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 = -1583.80947608 -1583.84995722 -1583.84995722 Force two-norm initial, final = 9.71102 1.19776e-10 Force max component initial, final = 9.34807 6.60643e-11 Final line search alpha, max atom move = 1 6.60643e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3851 | 1.3851 | 1.3851 | 0.0 | 71.27 Neigh | 0.29194 | 0.29194 | 0.29194 | 0.0 | 15.02 Comm | 0.077981 | 0.077981 | 0.077981 | 0.0 | 4.01 Output | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.02 Modify | 0.017447 | 0.017447 | 0.017447 | 0.0 | 0.90 Other | | 0.1706 | | | 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: 59453 ave 59453 max 59453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59453 Ave neighs/atom = 512.526 Neighbor list builds = 228 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 : 359254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359254 -1584.5076 -1584.5076 -3090.2099 659.73758 -333.14054 -9597.2268 -1584.5076 0 359300 -1584.5617 -1584.5617 331.8736 736.75276 -68.381948 327.25 -1584.5617 0 359400 -1584.5655 -1584.5655 9.7838317 71.124139 -86.21228 44.439635 -1584.5655 0 359500 -1584.5656 -1584.5656 5.2266239 9.0523811 1.0976839 5.5298067 -1584.5656 0 359600 -1584.5656 -1584.5656 4.6040542 8.7084159 0.81673638 4.2870104 -1584.5656 0 359700 -1584.5656 -1584.5656 -1.1630962 -1.5171965 -0.25783273 -1.7142594 -1584.5656 0 359800 -1584.5656 -1584.5656 -0.45667764 -0.69618136 -0.32540532 -0.34844624 -1584.5656 0 359900 -1584.5656 -1584.5656 -0.013828489 0.012994196 -0.10326087 0.048781206 -1584.5656 0 360000 -1584.5656 -1584.5656 -0.00015773962 0.0012762788 -0.0010576244 -0.00069187326 -1584.5656 0 360100 -1584.5656 -1584.5656 -1.8733108e-09 7.9152382e-08 -1.8134829e-07 9.6575977e-08 -1584.5656 0 360130 -1584.5656 -1584.5656 -9.8122353e-08 7.7451972e-07 -8.4774532e-07 -2.2114146e-07 -1584.5656 0 Loop time of 1.96323 on 1 procs for 876 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 = -1584.50761226 -1584.56561485 -1584.56561485 Force two-norm initial, final = 11.4975 1.37648e-09 Force max component initial, final = 11.0694 9.77428e-10 Final line search alpha, max atom move = 1 9.77428e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3697 | 1.3697 | 1.3697 | 0.0 | 69.77 Neigh | 0.31724 | 0.31724 | 0.31724 | 0.0 | 16.16 Comm | 0.093126 | 0.093126 | 0.093126 | 0.0 | 4.74 Output | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.03 Modify | 0.0015264 | 0.0015264 | 0.0015264 | 0.0 | 0.08 Other | | 0.1812 | | | 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: 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 = 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 : 360130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360130 -1585.3323 -1585.3323 -3569.6217 628.62511 -386.70467 -10950.785 -1585.3323 0 360200 -1585.408 -1585.408 265.7195 215.69978 -650.80543 1232.2642 -1585.408 0 360300 -1585.4095 -1585.4095 -7.1528918 -4.0860763 -7.4886477 -9.8839515 -1585.4095 0 360400 -1585.4096 -1585.4096 -2.8748883 -3.0844992 -2.849256 -2.6909098 -1585.4096 0 360500 -1585.4096 -1585.4096 -2.7445342 2.9516282 -8.9769629 -2.2082679 -1585.4096 0 360600 -1585.4096 -1585.4096 0.034958427 0.12736817 -0.023177865 0.00068497968 -1585.4096 0 360700 -1585.4096 -1585.4096 -0.029636406 -0.038085274 -0.0092242558 -0.041599688 -1585.4096 0 360800 -1585.4096 -1585.4096 -4.9485696e-05 -0.00016607805 -0.00027231911 0.00028994008 -1585.4096 0 360900 -1585.4096 -1585.4096 3.4297212e-07 8.3090981e-07 -8.5805625e-07 1.0560628e-06 -1585.4096 0 360909 -1585.4096 -1585.4096 -4.9320135e-09 -6.6834754e-08 -1.0500822e-07 1.5704693e-07 -1585.4096 0 Loop time of 2.36315 on 1 procs for 779 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 = -1585.33232135 -1585.40957699 -1585.40957699 Force two-norm initial, final = 13.1145 4.7526e-10 Force max component initial, final = 12.6254 1.81065e-10 Final line search alpha, max atom move = 1 1.81065e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7483 | 1.7483 | 1.7483 | 0.0 | 73.98 Neigh | 0.2485 | 0.2485 | 0.2485 | 0.0 | 10.52 Comm | 0.10045 | 0.10045 | 0.10045 | 0.0 | 4.25 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.02 Modify | 0.001492 | 0.001492 | 0.001492 | 0.0 | 0.06 Other | | 0.264 | | | 11.17 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: 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 = 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 : 360909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360909 -1586.2752 -1586.2752 -4033.1424 525.11263 -343.18559 -12281.354 -1586.2752 0 361000 -1586.3714 -1586.3714 -35.411168 712.73223 -865.71085 46.745112 -1586.3714 0 361100 -1586.372 -1586.372 -108.80458 -126.07306 -122.6111 -77.72958 -1586.372 0 361200 -1586.3721 -1586.3721 8.0884984 14.888209 2.320497 7.0567887 -1586.3721 0 361300 -1586.3721 -1586.3721 0.25370218 -0.059265 0.35362044 0.46675109 -1586.3721 0 361373 -1586.3721 -1586.3721 0.095272289 0.086887836 0.14312864 0.055800393 -1586.3721 0 Loop time of 1.14421 on 1 procs for 464 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 = -1586.27521397 -1586.37207479 -1586.37207479 Force two-norm initial, final = 14.6834 0.000219075 Force max component initial, final = 14.1529 0.000164865 Final line search alpha, max atom move = 1 0.000164865 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74218 | 0.74218 | 0.74218 | 0.0 | 64.86 Neigh | 0.25353 | 0.25353 | 0.25353 | 0.0 | 22.16 Comm | 0.053039 | 0.053039 | 0.053039 | 0.0 | 4.64 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.08 Other | | 0.09431 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 361373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361373 -1587.3137 -1587.3137 -4236.9793 357.05078 -279.87154 -12788.117 -1587.3137 0 361400 -1587.4127 -1587.4127 -211.58815 989.23546 -2000.1868 376.18692 -1587.4127 0 361500 -1587.4237 -1587.4237 37.565701 71.673714 22.79461 18.228779 -1587.4237 0 361600 -1587.4238 -1587.4238 -2.8131877 2.3588334 -6.6484332 -4.1499634 -1587.4238 0 361700 -1587.4239 -1587.4239 2.16636 -1.5127713 5.3672639 2.6445875 -1587.4239 0 361800 -1587.4239 -1587.4239 -4.9307272 -5.548314 -3.3569783 -5.8868893 -1587.4239 0 361900 -1587.4239 -1587.4239 -1.5799695 -2.809852 -0.50588468 -1.4241717 -1587.4239 0 362000 -1587.4239 -1587.4239 -0.26951098 -0.18556789 0.052256965 -0.67522202 -1587.4239 0 362100 -1587.4239 -1587.4239 0.14006987 -0.72689174 0.48512454 0.66197681 -1587.4239 0 362200 -1587.4239 -1587.4239 -0.14287728 0.56354771 -0.11120408 -0.88097548 -1587.4239 0 362300 -1587.4239 -1587.4239 -0.10317101 -0.095150173 -0.088535909 -0.12582696 -1587.4239 0 362400 -1587.4239 -1587.4239 -0.00032511625 0.0010769237 0.0056009388 -0.0076532113 -1587.4239 0 362500 -1587.4239 -1587.4239 -0.00033512648 -0.00026326577 -0.00041797621 -0.00032413745 -1587.4239 0 362600 -1587.4239 -1587.4239 -1.1624078e-06 -8.2630784e-08 -1.9755101e-06 -1.4290827e-06 -1587.4239 0 362656 -1587.4239 -1587.4239 2.1568444e-09 -4.0980438e-08 -4.3627746e-09 5.1813745e-08 -1587.4239 0 Loop time of 4.25339 on 1 procs for 1283 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 = -1587.31370634 -1587.42387468 -1587.42387468 Force two-norm initial, final = 15.3051 1.29326e-10 Force max component initial, final = 14.7293 5.96819e-11 Final line search alpha, max atom move = 1 5.96819e-11 Iterations, force evaluations = 1283 2566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2569 | 3.2569 | 3.2569 | 0.0 | 76.57 Neigh | 0.41026 | 0.41026 | 0.41026 | 0.0 | 9.65 Comm | 0.16615 | 0.16615 | 0.16615 | 0.0 | 3.91 Output | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.01 Modify | 0.0022182 | 0.0022182 | 0.0022182 | 0.0 | 0.05 Other | | 0.4173 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 235 Dangerous builds = 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 : 362656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362656 -1588.3953 -1588.3953 -4296.6633 91.465788 -145.23711 -12836.219 -1588.3953 0 362700 -1588.5016 -1588.5016 -1067.4022 -1019.1707 -2104.5761 -78.459665 -1588.5016 0 362800 -1588.5084 -1588.5084 -121.10156 -130.49334 -62.635347 -170.17599 -1588.5084 0 362900 -1588.5086 -1588.5086 0.60553538 9.8412109 -21.74561 13.721005 -1588.5086 0 363000 -1588.5086 -1588.5086 6.7842679 9.262143 -14.909583 26.000244 -1588.5086 0 363100 -1588.5086 -1588.5086 -4.40996 -9.384752 -4.6747016 0.82957367 -1588.5086 0 363200 -1588.5086 -1588.5086 0.73315532 2.3118803 -1.1941156 1.0817012 -1588.5086 0 363300 -1588.5086 -1588.5086 0.40204204 0.19572704 1.6725663 -0.66216722 -1588.5086 0 363400 -1588.5086 -1588.5086 -0.0041569518 -0.049480141 0.016990623 0.020018662 -1588.5086 0 363500 -1588.5086 -1588.5086 0.00035353373 0.00026715166 0.00049942595 0.00029402359 -1588.5086 0 363600 -1588.5086 -1588.5086 2.8527758e-07 -2.141214e-06 -5.1969392e-06 8.1939859e-06 -1588.5086 0 363700 -1588.5086 -1588.5086 -2.0317469e-07 -2.4124464e-07 -3.1334661e-07 -5.4932809e-08 -1588.5086 0 363763 -1588.5086 -1588.5086 5.4626709e-10 -2.1902746e-09 1.0639319e-08 -6.810243e-09 -1588.5086 0 Loop time of 2.56399 on 1 procs for 1107 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 = -1588.39527521 -1588.50864734 -1588.50864734 Force two-norm initial, final = 15.3645 2.52989e-11 Force max component initial, final = 14.7769 1.22422e-11 Final line search alpha, max atom move = 1 1.22422e-11 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8198 | 1.8198 | 1.8198 | 0.0 | 70.97 Neigh | 0.35439 | 0.35439 | 0.35439 | 0.0 | 13.82 Comm | 0.13829 | 0.13829 | 0.13829 | 0.0 | 5.39 Output | 0.0023758 | 0.0023758 | 0.0023758 | 0.0 | 0.09 Modify | 0.0019784 | 0.0019784 | 0.0019784 | 0.0 | 0.08 Other | | 0.2472 | | | 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: 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 = 306 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363763 -1589.4338 -1589.4338 -4055.5795 -318.10591 57.400301 -11906.033 -1589.4338 0 363800 -1589.5257 -1589.5257 -184.07549 -179.90419 -182.90328 -189.41899 -1589.5257 0 363900 -1589.532 -1589.532 11.779147 72.418848 -22.349266 -14.73214 -1589.532 0 364000 -1589.5321 -1589.5321 -72.159852 -50.219377 -119.1607 -47.099474 -1589.5321 0 364100 -1589.5321 -1589.5321 -1.132918 -1.9063544 10.422505 -11.914904 -1589.5321 0 364200 -1589.5321 -1589.5321 -0.064285956 -1.1767645 0.1379446 0.84596206 -1589.5321 0 364300 -1589.5321 -1589.5321 -0.17736606 -0.4835348 -0.45310922 0.40454584 -1589.5321 0 364400 -1589.5321 -1589.5321 -0.0019063937 -0.0044659532 -0.028338151 0.027084923 -1589.5321 0 364500 -1589.5321 -1589.5321 -0.0031875956 0.031306664 -0.025286669 -0.015582782 -1589.5321 0 364563 -1589.5321 -1589.5321 0.0048248001 0.0066395909 0.00611299 0.0017218195 -1589.5321 0 Loop time of 2.52709 on 1 procs for 800 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 = -1589.43380532 -1589.53214199 -1589.53214199 Force two-norm initial, final = 14.2626 1.06745e-05 Force max component initial, final = 13.699 7.63499e-06 Final line search alpha, max atom move = 1 7.63499e-06 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5353 | 1.5353 | 1.5353 | 0.0 | 60.75 Neigh | 0.61157 | 0.61157 | 0.61157 | 0.0 | 24.20 Comm | 0.10169 | 0.10169 | 0.10169 | 0.0 | 4.02 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.02 Modify | 0.0019243 | 0.0019243 | 0.0019243 | 0.0 | 0.08 Other | | 0.2762 | | | 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: 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 = 260 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364563 -1590.2967 -1590.2967 -3299.7081 -832.65785 490.24898 -9556.7154 -1590.2967 0 364600 -1590.3567 -1590.3567 -166.36905 1065.4093 -1136.2352 -428.28122 -1590.3567 0 364700 -1590.36 -1590.36 -74.924789 -30.83932 -96.622684 -97.312363 -1590.36 0 364800 -1590.3601 -1590.3601 1.3018666 1.8608402 3.7625908 -1.7178314 -1590.3601 0 364900 -1590.3601 -1590.3601 -0.58338296 -8.5518998 3.9575935 2.8441574 -1590.3601 0 365000 -1590.3601 -1590.3601 0.26469765 0.51236045 0.085292401 0.1964401 -1590.3601 0 365100 -1590.3601 -1590.3601 -0.12589058 -0.10093702 -0.066867667 -0.20986706 -1590.3601 0 365200 -1590.3601 -1590.3601 -0.0020261913 -0.037279423 0.00059411258 0.030606737 -1590.3601 0 365297 -1590.3601 -1590.3601 -8.1002124e-06 -3.6380067e-05 1.4322372e-05 -2.2429428e-06 -1590.3601 0 Loop time of 2.28472 on 1 procs for 734 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 = -1590.29667948 -1590.36005823 -1590.36005823 Force two-norm initial, final = 11.5078 2.24861e-07 Force max component initial, final = 10.9907 4.1821e-08 Final line search alpha, max atom move = 1 4.1821e-08 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4912 | 1.4912 | 1.4912 | 0.0 | 65.27 Neigh | 0.38709 | 0.38709 | 0.38709 | 0.0 | 16.94 Comm | 0.1351 | 0.1351 | 0.1351 | 0.0 | 5.91 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.02 Modify | 0.01697 | 0.01697 | 0.01697 | 0.0 | 0.74 Other | | 0.2539 | | | 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: 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 = 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 : 365297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365297 -1590.83 -1590.83 -2014.883 -1334.0063 985.14397 -5695.7867 -1590.83 0 365300 -1590.8329 -1590.8329 865.45508 1620.8026 -4244.6046 5220.1673 -1590.8329 0 365400 -1590.8519 -1590.8519 37.221627 6.9414513 -21.186864 125.91029 -1590.8519 0 365500 -1590.8521 -1590.8521 0.89795317 2.854124 -3.0115605 2.851296 -1590.8521 0 365600 -1590.8521 -1590.8521 -1.772408 -0.82935556 -0.41677854 -4.0710899 -1590.8521 0 365700 -1590.8521 -1590.8521 -0.91932036 0.37115872 -0.10873872 -3.0203811 -1590.8521 0 365800 -1590.8521 -1590.8521 -0.90252508 -3.0033451 0.41188362 -0.11611372 -1590.8521 0 365900 -1590.8521 -1590.8521 0.092240308 -0.50074688 0.21365246 0.56381534 -1590.8521 0 366000 -1590.8521 -1590.8521 0.15044198 -0.41805503 0.18821789 0.68116309 -1590.8521 0 366100 -1590.8521 -1590.8521 0.1943272 0.25670889 0.12079673 0.20547597 -1590.8521 0 366200 -1590.8521 -1590.8521 -0.012866385 -0.071737381 0.0083043586 0.024833866 -1590.8521 0 366300 -1590.8521 -1590.8521 0.029480224 0.024274412 0.038285691 0.025880569 -1590.8521 0 366342 -1590.8521 -1590.8521 -0.0016620324 -0.013034654 0.023722962 -0.015674406 -1590.8521 0 Loop time of 3.74905 on 1 procs for 1045 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 = -1590.82996755 -1590.85212549 -1590.85212549 Force two-norm initial, final = 7.094 5.25335e-05 Force max component initial, final = 6.54809 2.72654e-05 Final line search alpha, max atom move = 1 2.72654e-05 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8829 | 2.8829 | 2.8829 | 0.0 | 76.90 Neigh | 0.28951 | 0.28951 | 0.28951 | 0.0 | 7.72 Comm | 0.1664 | 0.1664 | 0.1664 | 0.0 | 4.44 Output | 0.016314 | 0.016314 | 0.016314 | 0.0 | 0.44 Modify | 0.002044 | 0.002044 | 0.002044 | 0.0 | 0.05 Other | | 0.3919 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 170 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 : 366342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366342 -1590.928 -1590.928 -418.566 -1850.5567 1501.2898 -906.43112 -1590.928 0 366400 -1590.9287 -1590.9287 -5.5983817 -10.397968 -2.9848493 -3.4123282 -1590.9287 0 366500 -1590.9287 -1590.9287 -8.5380206 -10.243914 -3.2610415 -12.109107 -1590.9287 0 366600 -1590.9287 -1590.9287 -1.2107589 -1.9795656 -2.4475668 0.79485575 -1590.9287 0 366700 -1590.9287 -1590.9287 -0.022874746 0.025089268 0.055679436 -0.14939294 -1590.9287 0 366800 -1590.9287 -1590.9287 0.011023229 0.020158844 0.0063908383 0.0065200043 -1590.9287 0 366900 -1590.9287 -1590.9287 4.5986189e-06 -3.4666036e-05 -3.5256653e-05 8.3718545e-05 -1590.9287 0 367000 -1590.9287 -1590.9287 2.0304172e-06 5.2726949e-06 2.094492e-06 -1.2759354e-06 -1590.9287 0 367100 -1590.9287 -1590.9287 -8.8438607e-08 1.7887024e-06 -5.830332e-07 -1.470985e-06 -1590.9287 0 367160 -1590.9287 -1590.9287 -1.0860212e-07 -1.5420267e-07 -7.7444821e-08 -9.4158886e-08 -1590.9287 0 Loop time of 2.33489 on 1 procs for 818 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 = -1590.92798406 -1590.92868601 -1590.92868601 Force two-norm initial, final = 2.94521 2.79156e-10 Force max component initial, final = 2.12703 1.77254e-10 Final line search alpha, max atom move = 1 1.77254e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7907 | 1.7907 | 1.7907 | 0.0 | 76.69 Neigh | 0.12617 | 0.12617 | 0.12617 | 0.0 | 5.40 Comm | 0.11877 | 0.11877 | 0.11877 | 0.0 | 5.09 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.02 Modify | 0.001658 | 0.001658 | 0.001658 | 0.0 | 0.07 Other | | 0.2972 | | | 12.73 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: 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 = 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 : 367160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367160 -1590.6094 -1590.6094 1324.2404 -1981.4816 1971.4165 3982.7864 -1590.6094 0 367200 -1590.6189 -1590.6189 -61.484672 -60.03653 -32.158128 -92.259359 -1590.6189 0 367300 -1590.6195 -1590.6195 -10.518421 -0.20682783 -5.6598321 -25.688602 -1590.6195 0 367400 -1590.6196 -1590.6196 -5.1670581 -9.5384533 -13.218085 7.2553642 -1590.6196 0 367500 -1590.6196 -1590.6196 1.9274409 3.5213417 -0.42120243 2.6821833 -1590.6196 0 367600 -1590.6196 -1590.6196 -0.6250831 -0.42396923 -0.67938502 -0.77189506 -1590.6196 0 367621 -1590.6196 -1590.6196 -0.0046940805 -0.01662644 -0.0082134712 0.01075767 -1590.6196 0 Loop time of 1.51113 on 1 procs for 461 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 = -1590.6094189 -1590.61955504 -1590.61955504 Force two-norm initial, final = 5.75596 6.53346e-05 Force max component initial, final = 4.57763 1.91154e-05 Final line search alpha, max atom move = 1 1.91154e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0683 | 1.0683 | 1.0683 | 0.0 | 70.70 Neigh | 0.21307 | 0.21307 | 0.21307 | 0.0 | 14.10 Comm | 0.066922 | 0.066922 | 0.066922 | 0.0 | 4.43 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.02 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.05 Other | | 0.1618 | | | 10.71 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: 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 = 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 : 367621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367621 -1590.007 -1590.007 2547.3543 -2120.0293 2216.1893 7545.903 -1590.007 0 367700 -1590.0409 -1590.0409 192.02711 411.92905 312.55865 -148.40637 -1590.0409 0 367800 -1590.0413 -1590.0413 -3.6806394 -1.8907526 56.090456 -65.241621 -1590.0413 0 367900 -1590.0414 -1590.0414 -11.95531 -21.183922 -19.759711 5.0777019 -1590.0414 0 368000 -1590.0414 -1590.0414 -1.7181915 -1.4136323 -1.9783936 -1.7625486 -1590.0414 0 368100 -1590.0414 -1590.0414 -0.17270608 0.18476803 -1.8740977 1.1712114 -1590.0414 0 368200 -1590.0414 -1590.0414 -0.028957516 -0.34545945 0.34473678 -0.086149876 -1590.0414 0 368300 -1590.0414 -1590.0414 -1.7058879 0.48146322 -2.4481758 -3.150951 -1590.0414 0 368400 -1590.0414 -1590.0414 -0.049187592 0.011359048 -0.21943786 0.060516036 -1590.0414 0 368478 -1590.0414 -1590.0414 0.00096162394 0.010658952 -0.0051336964 -0.0026403842 -1590.0414 0 Loop time of 2.31296 on 1 procs for 857 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 = -1590.00700464 -1590.04135754 -1590.04135754 Force two-norm initial, final = 9.71458 1.45065e-05 Force max component initial, final = 8.67401 1.22578e-05 Final line search alpha, max atom move = 1 1.22578e-05 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7494 | 1.7494 | 1.7494 | 0.0 | 75.64 Neigh | 0.23075 | 0.23075 | 0.23075 | 0.0 | 9.98 Comm | 0.080683 | 0.080683 | 0.080683 | 0.0 | 3.49 Output | 0.0028567 | 0.0028567 | 0.0028567 | 0.0 | 0.12 Modify | 0.0017076 | 0.0017076 | 0.0017076 | 0.0 | 0.07 Other | | 0.2475 | | | 10.70 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: 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 = 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 : 368478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368478 -1589.4334 -1589.4334 2648.4191 561.4691 -145.36074 7529.1491 -1589.4334 0 368500 -1589.4629 -1589.4629 -519.60392 -340.84521 -1408.7953 190.82871 -1589.4629 0 368600 -1589.4664 -1589.4664 43.714498 39.250449 4.7327215 87.160323 -1589.4664 0 368700 -1589.4665 -1589.4665 -2.5402915 4.4199929 2.2780896 -14.318957 -1589.4665 0 368800 -1589.4665 -1589.4665 -0.27280454 -1.0589631 0.18798855 0.052560955 -1589.4665 0 368900 -1589.4665 -1589.4665 0.15486699 0.19856024 0.67674255 -0.41070182 -1589.4665 0 369000 -1589.4665 -1589.4665 -0.014099743 -0.44782058 0.34448471 0.061036636 -1589.4665 0 369066 -1589.4665 -1589.4665 -0.19552913 -0.32892899 0.12272972 -0.38038812 -1589.4665 0 Loop time of 1.47493 on 1 procs for 588 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 = -1589.43337906 -1589.4665102 -1589.4665102 Force two-norm initial, final = 9.04938 0.00066428 Force max component initial, final = 8.65687 0.000437343 Final line search alpha, max atom move = 1 0.000437343 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98226 | 0.98226 | 0.98226 | 0.0 | 66.60 Neigh | 0.2715 | 0.2715 | 0.2715 | 0.0 | 18.41 Comm | 0.090157 | 0.090157 | 0.090157 | 0.0 | 6.11 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.02 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.07 Other | | 0.1297 | | | 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: 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 = 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 : 369066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369066 -1588.6428 -1588.6428 3549.1698 -1726.7602 1914.2976 10459.972 -1588.6428 0 369100 -1588.6999 -1588.6999 317.70396 829.78237 -232.81204 356.14156 -1588.6999 0 369200 -1588.704 -1588.704 139.54236 90.278889 252.58966 75.758543 -1588.704 0 369300 -1588.7042 -1588.7042 -18.70267 -0.28811575 -23.720238 -32.099657 -1588.7042 0 369400 -1588.7042 -1588.7042 -0.3778033 0.5222467 -7.3531325 5.6974759 -1588.7042 0 369500 -1588.7042 -1588.7042 -0.4352752 1.7026244 1.1340105 -4.1424605 -1588.7042 0 369600 -1588.7042 -1588.7042 1.8649599 1.9400807 3.6297594 0.025039743 -1588.7042 0 369700 -1588.7042 -1588.7042 -0.01256488 -0.01558287 -0.036007288 0.013895517 -1588.7042 0 369800 -1588.7042 -1588.7042 -0.015141215 -0.018886362 -0.01918811 -0.0073491743 -1588.7042 0 369897 -1588.7042 -1588.7042 3.5906778e-07 -2.2050274e-07 1.0060277e-06 2.9167834e-07 -1588.7042 0 Loop time of 2.24004 on 1 procs for 831 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 = -1588.64275968 -1588.70416922 -1588.70416922 Force two-norm initial, final = 12.8785 1.39644e-09 Force max component initial, final = 12.0298 1.15731e-09 Final line search alpha, max atom move = 1 1.15731e-09 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.498 | 1.498 | 1.498 | 0.0 | 66.87 Neigh | 0.43579 | 0.43579 | 0.43579 | 0.0 | 19.45 Comm | 0.086512 | 0.086512 | 0.086512 | 0.0 | 3.86 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.01 Modify | 0.0012968 | 0.0012968 | 0.0012968 | 0.0 | 0.06 Other | | 0.2182 | | | 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: 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 = 296 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369897 -1587.8894 -1587.8894 3572.651 -1563.4594 1733.6946 10547.718 -1587.8894 0 369900 -1587.8977 -1587.8977 4020.493 2012.8498 474.59876 9574.0303 -1587.8977 0 370000 -1587.9504 -1587.9504 -368.71965 -602.3506 -11.524009 -492.28435 -1587.9504 0 370100 -1587.9507 -1587.9507 22.326006 17.427876 45.192334 4.3578073 -1587.9507 0 370200 -1587.9507 -1587.9507 1.891898 1.9145633 0.49333806 3.2677927 -1587.9507 0 370300 -1587.9507 -1587.9507 -1.0913061 -2.8239937 0.25180583 -0.70173033 -1587.9507 0 370400 -1587.9507 -1587.9507 -0.11921156 -0.20147669 -0.081462554 -0.074695445 -1587.9507 0 370500 -1587.9507 -1587.9507 -0.00019171528 0.11464482 -0.0040940411 -0.11112593 -1587.9507 0 370600 -1587.9507 -1587.9507 0.061357716 0.10000692 0.080945937 0.0031202871 -1587.9507 0 370700 -1587.9507 -1587.9507 0.00064181709 0.00077036024 0.00072138259 0.00043370845 -1587.9507 0 370800 -1587.9507 -1587.9507 -3.0394715e-07 -1.5791758e-06 -2.738157e-07 9.4115004e-07 -1587.9507 0 370900 -1587.9507 -1587.9507 5.7869201e-08 7.6766554e-08 -3.0347653e-07 4.0031757e-07 -1587.9507 0 370902 -1587.9507 -1587.9507 9.2176633e-08 1.2480515e-07 1.0433097e-07 4.7393776e-08 -1587.9507 0 Loop time of 1.86645 on 1 procs for 1005 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 = -1587.88938738 -1587.95067043 -1587.95067043 Force two-norm initial, final = 12.9105 2.11937e-10 Force max component initial, final = 12.1349 1.43653e-10 Final line search alpha, max atom move = 1 1.43653e-10 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4102 | 1.4102 | 1.4102 | 0.0 | 75.56 Neigh | 0.20274 | 0.20274 | 0.20274 | 0.0 | 10.86 Comm | 0.07951 | 0.07951 | 0.07951 | 0.0 | 4.26 Output | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.02 Modify | 0.0016954 | 0.0016954 | 0.0016954 | 0.0 | 0.09 Other | | 0.1718 | | | 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 = 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 : 370902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370902 -1587.2173 -1587.2173 3223.0641 -1425.3742 1483.5906 9610.976 -1587.2173 0 371000 -1587.2675 -1587.2675 -29.758569 -28.194924 -36.573735 -24.507047 -1587.2675 0 371100 -1587.2679 -1587.2679 0.2779099 -3.2420217 3.4437063 0.63204505 -1587.2679 0 371200 -1587.2679 -1587.2679 -17.728048 -18.982258 -34.898123 0.69623663 -1587.2679 0 371300 -1587.2679 -1587.2679 0.86922535 1.2293028 1.7964856 -0.41811235 -1587.2679 0 371400 -1587.2679 -1587.2679 -0.36917394 0.56184246 -0.75671149 -0.91265279 -1587.2679 0 371500 -1587.2679 -1587.2679 -0.054972587 -0.19417278 0.25335266 -0.22409764 -1587.2679 0 371600 -1587.2679 -1587.2679 0.062621186 0.27610091 -0.087106826 -0.0011305235 -1587.2679 0 371700 -1587.2679 -1587.2679 0.004576964 0.0053265256 -0.0027776099 0.011181976 -1587.2679 0 371800 -1587.2679 -1587.2679 -4.5497536e-05 -4.5995723e-05 -3.9217891e-05 -5.1278994e-05 -1587.2679 0 371900 -1587.2679 -1587.2679 -6.0956565e-08 -1.2978324e-07 1.4508735e-08 -6.759519e-08 -1587.2679 0 371936 -1587.2679 -1587.2679 -8.5429722e-08 -1.3455872e-07 -1.2115964e-07 -5.7081333e-10 -1587.2679 0 Loop time of 2.06303 on 1 procs for 1034 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 = -1587.21729881 -1587.26792604 -1587.26792604 Force two-norm initial, final = 11.7466 3.05348e-10 Force max component initial, final = 11.0612 1.54927e-10 Final line search alpha, max atom move = 1 1.54927e-10 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4723 | 1.4723 | 1.4723 | 0.0 | 71.37 Neigh | 0.28656 | 0.28656 | 0.28656 | 0.0 | 13.89 Comm | 0.098093 | 0.098093 | 0.098093 | 0.0 | 4.75 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.02 Modify | 0.0014501 | 0.0014501 | 0.0014501 | 0.0 | 0.07 Other | | 0.2042 | | | 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: 59614 ave 59614 max 59614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59614 Ave neighs/atom = 513.914 Neighbor list builds = 201 Dangerous builds = 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 : 371936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371936 -1586.6516 -1586.6516 2780.4418 -1104.0909 1228.4399 8216.9764 -1586.6516 0 372000 -1586.6876 -1586.6876 351.43219 326.12812 311.02151 417.14694 -1586.6876 0 372100 -1586.6885 -1586.6885 -45.329645 32.267348 -122.56747 -45.688812 -1586.6885 0 372200 -1586.6885 -1586.6885 23.500634 23.225331 14.253681 33.022889 -1586.6885 0 372300 -1586.6885 -1586.6885 -0.19850758 0.36532443 -2.3951343 1.4342871 -1586.6885 0 372400 -1586.6885 -1586.6885 1.390878 -0.46671602 1.8866569 2.7526931 -1586.6885 0 372500 -1586.6885 -1586.6885 0.083291156 0.066454921 -0.010265799 0.19368435 -1586.6885 0 372600 -1586.6885 -1586.6885 0.0012925144 0.0036460799 0.00079693118 -0.00056546796 -1586.6885 0 372700 -1586.6885 -1586.6885 -1.4758264e-08 -6.6291248e-07 5.6464376e-08 5.6217331e-07 -1586.6885 0 372800 -1586.6885 -1586.6885 -5.0959284e-08 -3.9874433e-08 -7.4578405e-08 -3.8425014e-08 -1586.6885 0 372832 -1586.6885 -1586.6885 -3.9569594e-08 -8.8385645e-08 -1.3462292e-09 -2.8976907e-08 -1586.6885 0 Loop time of 2.19988 on 1 procs for 896 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 = -1586.65156886 -1586.68854181 -1586.68854181 Force two-norm initial, final = 10.0143 1.40604e-10 Force max component initial, final = 9.45997 1.01791e-10 Final line search alpha, max atom move = 1 1.01791e-10 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5412 | 1.5412 | 1.5412 | 0.0 | 70.06 Neigh | 0.37271 | 0.37271 | 0.37271 | 0.0 | 16.94 Comm | 0.095212 | 0.095212 | 0.095212 | 0.0 | 4.33 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0014632 | 0.0014632 | 0.0014632 | 0.0 | 0.07 Other | | 0.189 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59596 ave 59596 max 59596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59596 Ave neighs/atom = 513.759 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 : 372832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372832 -1586.2058 -1586.2058 2172.1749 -926.99579 933.684 6509.8365 -1586.2058 0 372900 -1586.2284 -1586.2284 26.388349 8.3609398 45.63353 25.170578 -1586.2284 0 373000 -1586.2292 -1586.2292 -49.04603 -40.720416 -63.739008 -42.678664 -1586.2292 0 373100 -1586.2292 -1586.2292 -0.46644073 17.580969 -27.309951 8.3296598 -1586.2292 0 373200 -1586.2292 -1586.2292 -0.65765355 -3.0692417 -0.73193805 1.8282191 -1586.2292 0 373300 -1586.2292 -1586.2292 -0.10862288 -0.05552353 -0.15148373 -0.11886137 -1586.2292 0 373400 -1586.2292 -1586.2292 -0.0018160266 -0.0030874301 -0.0019318263 -0.00042882336 -1586.2292 0 373500 -1586.2292 -1586.2292 -2.54342e-05 1.0452917e-05 -4.3926987e-05 -4.282853e-05 -1586.2292 0 373600 -1586.2292 -1586.2292 -2.2368666e-07 1.0960054e-07 -3.5026073e-07 -4.3039979e-07 -1586.2292 0 373671 -1586.2292 -1586.2292 2.6980579e-08 3.4949546e-08 1.7397194e-08 2.8594998e-08 -1586.2292 0 Loop time of 2.52982 on 1 procs for 839 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 = -1586.20578285 -1586.22918439 -1586.22918439 Force two-norm initial, final = 7.93391 8.29722e-11 Force max component initial, final = 7.49679 4.02594e-11 Final line search alpha, max atom move = 1 4.02594e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8119 | 1.8119 | 1.8119 | 0.0 | 71.62 Neigh | 0.40493 | 0.40493 | 0.40493 | 0.0 | 16.01 Comm | 0.089508 | 0.089508 | 0.089508 | 0.0 | 3.54 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Modify | 0.0012658 | 0.0012658 | 0.0012658 | 0.0 | 0.05 Other | | 0.2219 | | | 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: 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 = 169 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373671 -1585.8842 -1585.8842 1563.7555 -712.02053 673.69025 4729.5967 -1585.8842 0 373700 -1585.8955 -1585.8955 -152.09077 77.991562 -647.48884 113.22497 -1585.8955 0 373800 -1585.8966 -1585.8966 -33.485986 -105.09614 -56.510199 61.148375 -1585.8966 0 373900 -1585.8966 -1585.8966 6.602314 3.4200999 1.6565341 14.730308 -1585.8966 0 374000 -1585.8966 -1585.8966 -10.792605 -18.713472 -12.868179 -0.7961659 -1585.8966 0 374100 -1585.8966 -1585.8966 -5.7885122 -5.8646139 -8.9319853 -2.5689373 -1585.8966 0 374200 -1585.8966 -1585.8966 0.71636995 0.33320975 1.211021 0.60487913 -1585.8966 0 374300 -1585.8966 -1585.8966 -0.067336178 -0.0036210896 -0.25046276 0.052075318 -1585.8966 0 374400 -1585.8966 -1585.8966 -0.00017392327 -0.021586616 0.049542502 -0.028477656 -1585.8966 0 374500 -1585.8966 -1585.8966 -0.0021821822 -0.0020681109 -0.0024709509 -0.0020074848 -1585.8966 0 374600 -1585.8966 -1585.8966 -9.0696239e-07 8.6466127e-06 3.8364769e-06 -1.5203977e-05 -1585.8966 0 374700 -1585.8966 -1585.8966 -3.6411555e-08 -8.0606708e-08 -1.8443251e-08 -1.0184706e-08 -1585.8966 0 374721 -1585.8966 -1585.8966 3.1704733e-08 1.4311544e-08 4.2796294e-08 3.8006362e-08 -1585.8966 0 Loop time of 3.04272 on 1 procs for 1050 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 = -1585.88422775 -1585.89662136 -1585.89662136 Force two-norm initial, final = 5.76583 1.19607e-10 Force max component initial, final = 5.44794 4.93041e-11 Final line search alpha, max atom move = 1 4.93041e-11 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3752 | 2.3752 | 2.3752 | 0.0 | 78.06 Neigh | 0.2237 | 0.2237 | 0.2237 | 0.0 | 7.35 Comm | 0.13378 | 0.13378 | 0.13378 | 0.0 | 4.40 Output | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.02 Modify | 0.0016389 | 0.0016389 | 0.0016389 | 0.0 | 0.05 Other | | 0.3079 | | | 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: 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 = 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 : 374721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374721 -1585.6897 -1585.6897 934.93262 -389.11916 377.94157 2815.9754 -1585.6897 0 374800 -1585.6941 -1585.6941 23.877108 36.409389 9.9792673 25.242668 -1585.6941 0 374900 -1585.6942 -1585.6942 1.4348388 1.8013503 0.35317932 2.1499869 -1585.6942 0 375000 -1585.6942 -1585.6942 -4.7401959 -6.8862539 -7.4405619 0.10622801 -1585.6942 0 375100 -1585.6942 -1585.6942 0.023610011 0.027274021 -0.067500968 0.11105698 -1585.6942 0 375200 -1585.6942 -1585.6942 -0.049420804 -0.025866489 -0.0254133 -0.096982622 -1585.6942 0 375300 -1585.6942 -1585.6942 0.065254931 0.084642676 0.10724614 0.0038759753 -1585.6942 0 375400 -1585.6942 -1585.6942 -0.05066195 -0.032262636 -0.042600348 -0.077122867 -1585.6942 0 375411 -1585.6942 -1585.6942 -0.0080684031 -0.026192196 0.072378428 -0.070391441 -1585.6942 0 Loop time of 1.47205 on 1 procs for 690 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 = -1585.68965326 -1585.69421806 -1585.69421806 Force two-norm initial, final = 3.42792 0.000128778 Force max component initial, final = 3.24424 8.33942e-05 Final line search alpha, max atom move = 1 8.33942e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.067 | 1.067 | 1.067 | 0.0 | 72.48 Neigh | 0.19238 | 0.19238 | 0.19238 | 0.0 | 13.07 Comm | 0.077037 | 0.077037 | 0.077037 | 0.0 | 5.23 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.02 Modify | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 0.09 Other | | 0.134 | | | 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: 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 = 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 : 375411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375411 -1585.6219 -1585.6219 302.03506 -178.47216 129.56623 955.01112 -1585.6219 0 375500 -1585.6224 -1585.6224 -2.0504066 2.5255501 -2.7902441 -5.8865259 -1585.6224 0 375600 -1585.6224 -1585.6224 2.4466013 2.6625399 1.5405492 3.1367147 -1585.6224 0 375700 -1585.6224 -1585.6224 -0.0061400897 0.037816124 0.00055953903 -0.056795932 -1585.6224 0 375800 -1585.6224 -1585.6224 0.00013288291 0.0026842572 0.0057309366 -0.0080165451 -1585.6224 0 375900 -1585.6224 -1585.6224 0.00023424369 0.00048402158 0.00031198631 -9.327682e-05 -1585.6224 0 376000 -1585.6224 -1585.6224 8.3781214e-06 4.0513695e-06 9.1882878e-06 1.1894707e-05 -1585.6224 0 376100 -1585.6224 -1585.6224 -3.7368631e-07 -2.2724062e-07 -5.3160086e-07 -3.6221746e-07 -1585.6224 0 376153 -1585.6224 -1585.6224 -7.3299236e-09 -4.1267564e-08 1.4573593e-08 4.7042002e-09 -1585.6224 0 Loop time of 1.45799 on 1 procs for 742 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 = -1585.62185622 -1585.6224288 -1585.6224288 Force two-norm initial, final = 1.1744 5.34122e-11 Force max component initial, final = 1.10037 4.75508e-11 Final line search alpha, max atom move = 1 4.75508e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1022 | 1.1022 | 1.1022 | 0.0 | 75.60 Neigh | 0.13388 | 0.13388 | 0.13388 | 0.0 | 9.18 Comm | 0.063282 | 0.063282 | 0.063282 | 0.0 | 4.34 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.02 Modify | 0.0014133 | 0.0014133 | 0.0014133 | 0.0 | 0.10 Other | | 0.1569 | | | 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: 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 = 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 : 376153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376153 -1585.6807 -1585.6807 -261.51862 105.39864 -111.63552 -778.319 -1585.6807 0 376200 -1585.681 -1585.681 36.517734 18.638207 25.670308 65.244688 -1585.681 0 376300 -1585.681 -1585.681 -14.891443 -18.821646 -6.7580928 -19.09459 -1585.681 0 376400 -1585.681 -1585.681 0.074055626 1.0722446 0.18090753 -1.0309853 -1585.681 0 376500 -1585.681 -1585.681 0.26377087 0.82675561 -0.28380729 0.2483643 -1585.681 0 376600 -1585.681 -1585.681 0.0003692763 -7.8289264e-05 -0.000290437 0.0014765552 -1585.681 0 376700 -1585.681 -1585.681 6.1117689e-08 4.9294526e-06 -3.5178848e-06 -1.2282146e-06 -1585.681 0 376800 -1585.681 -1585.681 1.7510095e-07 6.3255741e-07 -3.050693e-07 1.9781472e-07 -1585.681 0 376826 -1585.681 -1585.681 -1.3614437e-07 -2.8714949e-07 6.6643687e-08 -1.8792731e-07 -1585.681 0 Loop time of 1.40917 on 1 procs for 673 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 = -1585.6806539 -1585.6810125 -1585.6810125 Force two-norm initial, final = 0.947218 4.20792e-10 Force max component initial, final = 0.896817 3.30856e-10 Final line search alpha, max atom move = 1 3.30856e-10 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0863 | 1.0863 | 1.0863 | 0.0 | 77.09 Neigh | 0.1268 | 0.1268 | 0.1268 | 0.0 | 9.00 Comm | 0.070271 | 0.070271 | 0.070271 | 0.0 | 4.99 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.02 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.07 Other | | 0.1245 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376826 -1585.866 -1585.866 -819.12391 406.52708 -344.7685 -2519.1303 -1585.866 0 376900 -1585.8697 -1585.8697 -11.083835 -5.6857923 -6.5826112 -20.983102 -1585.8697 0 377000 -1585.8698 -1585.8698 -2.341209 -6.9695357 1.2987534 -1.3528446 -1585.8698 0 377100 -1585.8698 -1585.8698 3.1793458 -8.4409829 0.043635546 17.935385 -1585.8698 0 377200 -1585.8698 -1585.8698 0.49057572 -0.019357746 -0.010979842 1.5020647 -1585.8698 0 377300 -1585.8698 -1585.8698 0.13451122 0.03521032 0.05050493 0.31781842 -1585.8698 0 377355 -1585.8698 -1585.8698 -0.0017577858 -0.0015314524 -0.0048488269 0.0011069219 -1585.8698 0 Loop time of 1.25869 on 1 procs for 529 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 = -1585.86599501 -1585.86977494 -1585.86977494 Force two-norm initial, final = 3.07443 1.51558e-05 Force max component initial, final = 2.90258 5.58639e-06 Final line search alpha, max atom move = 1 5.58639e-06 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83023 | 0.83023 | 0.83023 | 0.0 | 65.96 Neigh | 0.23776 | 0.23776 | 0.23776 | 0.0 | 18.89 Comm | 0.078599 | 0.078599 | 0.078599 | 0.0 | 6.24 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.03 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.08 Other | | 0.1107 | | | 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: 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 = 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 : 377355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377355 -1586.1774 -1586.1774 -1388.0127 617.33648 -578.65227 -4202.7222 -1586.1774 0 377400 -1586.1876 -1586.1876 464.47659 396.50273 549.66688 447.26017 -1586.1876 0 377500 -1586.1881 -1586.1881 0.74741388 -5.5181876 -1.9911725 9.7516018 -1586.1881 0 377600 -1586.1881 -1586.1881 0.37932092 -0.41908907 0.043711894 1.51334 -1586.1881 0 377700 -1586.1881 -1586.1881 3.5878405 2.0325469 5.5042418 3.2267327 -1586.1881 0 377800 -1586.1881 -1586.1881 -3.6513474 -1.5224533 -5.3106074 -4.1209816 -1586.1881 0 377900 -1586.1881 -1586.1881 0.044152706 -0.079088347 0.1492253 0.062321164 -1586.1881 0 378000 -1586.1881 -1586.1881 -0.017282156 -0.028833001 -0.0069348108 -0.016078655 -1586.1881 0 378033 -1586.1881 -1586.1881 0.00052231169 -0.00096338328 -0.0013818322 0.0039121506 -1586.1881 0 Loop time of 1.44939 on 1 procs for 678 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 = -1586.177371 -1586.1880624 -1586.1880624 Force two-norm initial, final = 5.11884 6.06197e-06 Force max component initial, final = 4.84196 4.50724e-06 Final line search alpha, max atom move = 1 4.50724e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0026 | 1.0026 | 1.0026 | 0.0 | 69.17 Neigh | 0.23697 | 0.23697 | 0.23697 | 0.0 | 16.35 Comm | 0.0793 | 0.0793 | 0.0793 | 0.0 | 5.47 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.02 Modify | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 0.07 Other | | 0.1291 | | | 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: 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 = 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 : 378033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378033 -1586.6131 -1586.6131 -1914.8203 779.74419 -785.37976 -5738.8252 -1586.6131 0 378100 -1586.633 -1586.633 -33.34711 75.500584 -27.202672 -148.33924 -1586.633 0 378200 -1586.6336 -1586.6336 36.217982 19.635096 58.443903 30.574948 -1586.6336 0 378300 -1586.6336 -1586.6336 1.3647609 -1.5053072 6.5389949 -0.93940497 -1586.6336 0 378400 -1586.6336 -1586.6336 -1.6088076 -1.8931066 -1.4882507 -1.4450657 -1586.6336 0 378500 -1586.6336 -1586.6336 0.0074617438 0.057541808 0.018771691 -0.053928267 -1586.6336 0 378600 -1586.6336 -1586.6336 0.0082666906 0.0040273414 -0.0016101732 0.022382904 -1586.6336 0 378700 -1586.6336 -1586.6336 0.0029541526 0.0081217972 -0.0022999834 0.0030406441 -1586.6336 0 378727 -1586.6336 -1586.6336 -0.00084267397 0.0035264763 -0.0047400543 -0.0013144439 -1586.6336 0 Loop time of 1.60588 on 1 procs for 694 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 = -1586.61306947 -1586.63361285 -1586.63361285 Force two-norm initial, final = 6.98327 7.05764e-06 Force max component initial, final = 6.61062 5.45899e-06 Final line search alpha, max atom move = 1 5.45899e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0926 | 1.0926 | 1.0926 | 0.0 | 68.04 Neigh | 0.2968 | 0.2968 | 0.2968 | 0.0 | 18.48 Comm | 0.067185 | 0.067185 | 0.067185 | 0.0 | 4.18 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.02 Modify | 0.0013154 | 0.0013154 | 0.0013154 | 0.0 | 0.08 Other | | 0.1476 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 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 : 378727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378727 -1587.1681 -1587.1681 -2371.7096 1002.3756 -979.73762 -7137.7667 -1587.1681 0 378800 -1587.1999 -1587.1999 325.46847 426.42555 116.42211 433.55774 -1587.1999 0 378900 -1587.2005 -1587.2005 -67.51608 -61.730347 -126.13966 -14.678232 -1587.2005 0 379000 -1587.2005 -1587.2005 3.6694669 7.9279971 2.9213704 0.15903312 -1587.2005 0 379100 -1587.2005 -1587.2005 9.774561 5.3673588 61.254474 -37.29815 -1587.2005 0 379200 -1587.2005 -1587.2005 -0.032294546 -0.030739506 -0.037293869 -0.028850262 -1587.2005 0 379300 -1587.2005 -1587.2005 0.0014138256 0.0014443565 0.0007987148 0.0019984054 -1587.2005 0 379317 -1587.2005 -1587.2005 -4.5453683e-05 -4.9600524e-05 -3.3139366e-05 -5.362116e-05 -1587.2005 0 Loop time of 1.85856 on 1 procs for 590 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 = -1587.16806894 -1587.20051647 -1587.20051647 Force two-norm initial, final = 8.69266 1.40043e-07 Force max component initial, final = 8.22018 6.17541e-08 Final line search alpha, max atom move = 1 6.17541e-08 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2151 | 1.2151 | 1.2151 | 0.0 | 65.38 Neigh | 0.36418 | 0.36418 | 0.36418 | 0.0 | 19.59 Comm | 0.087935 | 0.087935 | 0.087935 | 0.0 | 4.73 Output | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.02 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.06 Other | | 0.19 | | | 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: 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 = 193 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 : 379317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379317 -1587.8287 -1587.8287 -2791.398 1209.6307 -1251.0302 -8332.7944 -1587.8287 0 379400 -1587.8728 -1587.8728 -353.05516 -677.63041 -252.56049 -128.97458 -1587.8728 0 379500 -1587.8736 -1587.8736 -9.855362 47.785513 -93.782115 16.430516 -1587.8736 0 379600 -1587.8736 -1587.8736 -22.566472 3.5637968 -35.117255 -36.145958 -1587.8736 0 379700 -1587.8736 -1587.8736 0.61644401 1.2053455 2.071612 -1.4276255 -1587.8736 0 379800 -1587.8736 -1587.8736 0.07339632 0.39694444 -0.3697492 0.19299372 -1587.8736 0 379900 -1587.8736 -1587.8736 0.077457948 0.14565829 -0.12780799 0.21452355 -1587.8736 0 380000 -1587.8736 -1587.8736 0.46566123 0.69911606 1.3658946 -0.66802698 -1587.8736 0 380100 -1587.8736 -1587.8736 -0.015297732 -0.03170598 -0.18900665 0.17481944 -1587.8736 0 380200 -1587.8736 -1587.8736 -0.023791824 -0.018173263 0.0040266561 -0.057228865 -1587.8736 0 380300 -1587.8736 -1587.8736 0.056408148 0.060256718 0.048803449 0.060164277 -1587.8736 0 380400 -1587.8736 -1587.8736 0.00081611042 0.01033003 -0.0088062345 0.00092453605 -1587.8736 0 380500 -1587.8736 -1587.8736 1.4743561e-06 2.6213232e-05 -1.7057459e-05 -4.7327042e-06 -1587.8736 0 380549 -1587.8736 -1587.8736 -3.4057887e-06 -3.7398637e-07 -5.2023868e-06 -4.6409931e-06 -1587.8736 0 Loop time of 3.36175 on 1 procs for 1232 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 = -1587.82868223 -1587.8735766 -1587.8735766 Force two-norm initial, final = 10.1701 8.08171e-09 Force max component initial, final = 9.59373 5.98794e-09 Final line search alpha, max atom move = 1 5.98794e-09 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5246 | 2.5246 | 2.5246 | 0.0 | 75.10 Neigh | 0.30359 | 0.30359 | 0.30359 | 0.0 | 9.03 Comm | 0.13088 | 0.13088 | 0.13088 | 0.0 | 3.89 Output | 0.01275 | 0.01275 | 0.01275 | 0.0 | 0.38 Modify | 0.0020857 | 0.0020857 | 0.0020857 | 0.0 | 0.06 Other | | 0.3878 | | | 11.54 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: 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 = 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 : 380549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380549 -1588.5677 -1588.5677 -3131.2621 1310.8865 -1473.6467 -9231.0259 -1588.5677 0 380600 -1588.6203 -1588.6203 543.62871 185.17345 908.0456 537.66707 -1588.6203 0 380700 -1588.6224 -1588.6224 -74.034459 -23.437128 -110.73012 -87.936132 -1588.6224 0 380800 -1588.6225 -1588.6225 -28.356532 5.4234369 -103.17977 12.686735 -1588.6225 0 380900 -1588.6225 -1588.6225 -0.26362106 0.55023099 0.49972465 -1.8408188 -1588.6225 0 381000 -1588.6225 -1588.6225 -0.77494207 -2.073269 0.3292489 -0.58080609 -1588.6225 0 381100 -1588.6225 -1588.6225 0.00019572423 0.0011591529 -0.00084595141 0.00027397122 -1588.6225 0 381200 -1588.6225 -1588.6225 8.0717427e-06 -8.3128978e-06 -2.0583359e-05 5.3111485e-05 -1588.6225 0 381300 -1588.6225 -1588.6225 2.0983266e-07 -3.7722572e-07 1.2432851e-06 -2.3656147e-07 -1588.6225 0 381379 -1588.6225 -1588.6225 -6.1988753e-08 -6.1373506e-08 -7.6764889e-08 -4.7827864e-08 -1588.6225 0 Loop time of 1.88838 on 1 procs for 830 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 = -1588.5676527 -1588.62252371 -1588.62252371 Force two-norm initial, final = 11.2677 1.4083e-10 Force max component initial, final = 10.6244 8.83259e-11 Final line search alpha, max atom move = 1 8.83259e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.315 | 1.315 | 1.315 | 0.0 | 69.64 Neigh | 0.33079 | 0.33079 | 0.33079 | 0.0 | 17.52 Comm | 0.078967 | 0.078967 | 0.078967 | 0.0 | 4.18 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.02 Modify | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 0.08 Other | | 0.1618 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 224 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381379 -1589.3338 -1589.3338 -3101.9034 1468.7894 -1619.7064 -9154.7932 -1589.3338 0 381400 -1589.3826 -1589.3826 417.14608 4.643059 2302.3699 -1055.5747 -1589.3826 0 381500 -1589.3898 -1589.3898 386.40379 633.69734 111.32579 414.18825 -1589.3898 0 381600 -1589.39 -1589.39 15.559038 53.723128 -11.759664 4.7136496 -1589.39 0 381700 -1589.39 -1589.39 2.8786339 -1.5190494 10.630966 -0.47601525 -1589.39 0 381800 -1589.39 -1589.39 -0.27580426 -0.07351787 -0.2703618 -0.48353311 -1589.39 0 381900 -1589.39 -1589.39 -0.23839548 -0.24499504 -0.11392773 -0.35626368 -1589.39 0 382000 -1589.39 -1589.39 -0.26913221 -0.32248645 0.22228057 -0.70719076 -1589.39 0 382100 -1589.39 -1589.39 0.023875443 -0.21402697 0.31540416 -0.029750861 -1589.39 0 382119 -1589.39 -1589.39 0.10541618 0.14313188 -0.012812351 0.18592902 -1589.39 0 Loop time of 1.88412 on 1 procs for 740 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 = -1589.33378334 -1589.39001476 -1589.39001476 Force two-norm initial, final = 11.2479 0.000309189 Force max component initial, final = 10.5329 0.00021393 Final line search alpha, max atom move = 1 0.00021393 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3894 | 1.3894 | 1.3894 | 0.0 | 73.74 Neigh | 0.24805 | 0.24805 | 0.24805 | 0.0 | 13.17 Comm | 0.068663 | 0.068663 | 0.068663 | 0.0 | 3.64 Output | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.02 Modify | 0.0013425 | 0.0013425 | 0.0013425 | 0.0 | 0.07 Other | | 0.1762 | | | 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: 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 = 213 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382119 -1590.0358 -1590.0358 -2782.0155 1544.101 -1688.4026 -8201.7448 -1590.0358 0 382200 -1590.0807 -1590.0807 -31.489561 -89.858632 53.670844 -58.280896 -1590.0807 0 382300 -1590.0817 -1590.0817 -31.010087 -62.862461 -13.1638 -17.003999 -1590.0817 0 382400 -1590.0817 -1590.0817 3.8866786 4.1869299 5.5813999 1.8917061 -1590.0817 0 382500 -1590.0817 -1590.0817 3.4720068 0.7762125 4.3526294 5.2871785 -1590.0817 0 382600 -1590.0817 -1590.0817 -1.3232542 0.064076008 -3.2926461 -0.74119251 -1590.0817 0 382700 -1590.0817 -1590.0817 -0.022878907 -0.1052793 -0.044626825 0.081269399 -1590.0817 0 382800 -1590.0817 -1590.0817 -0.0031786746 -0.08959205 -0.056188303 0.13624433 -1590.0817 0 382900 -1590.0817 -1590.0817 -9.4640781e-05 -0.00066518643 -3.6949709e-05 0.0004182138 -1590.0817 0 383000 -1590.0817 -1590.0817 -7.0434554e-07 -5.4145088e-07 -4.8593307e-07 -1.0856527e-06 -1590.0817 0 383092 -1590.0817 -1590.0817 9.6250036e-08 1.7656994e-07 4.4527731e-08 6.7652439e-08 -1590.0817 0 Loop time of 2.47983 on 1 procs for 973 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 = -1590.03578495 -1590.08171014 -1590.08171014 Force two-norm initial, final = 10.1727 2.2609e-10 Force max component initial, final = 9.43307 2.02982e-10 Final line search alpha, max atom move = 1 2.02982e-10 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9175 | 1.9175 | 1.9175 | 0.0 | 77.32 Neigh | 0.25294 | 0.25294 | 0.25294 | 0.0 | 10.20 Comm | 0.1019 | 0.1019 | 0.1019 | 0.0 | 4.11 Output | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.02 Modify | 0.0018215 | 0.0018215 | 0.0018215 | 0.0 | 0.07 Other | | 0.2052 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 383092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383092 -1590.5458 -1590.5458 -2003.7423 1526.2426 -1661.2643 -5876.205 -1590.5458 0 383100 -1590.5622 -1590.5622 -2946.5324 -2293.3683 -2929.4686 -3616.7603 -1590.5622 0 383200 -1590.569 -1590.569 -58.991444 -56.717501 74.441348 -194.69818 -1590.569 0 383300 -1590.5691 -1590.5691 -5.6383338 -10.290236 0.24294726 -6.8677124 -1590.5691 0 383400 -1590.5691 -1590.5691 -0.62951372 2.3837643 -4.2436246 -0.028680862 -1590.5691 0 383500 -1590.5691 -1590.5691 0.34059789 -0.21873587 0.33489035 0.9056392 -1590.5691 0 383600 -1590.5691 -1590.5691 -0.035124485 0.0064883416 -0.1973726 0.085510806 -1590.5691 0 383668 -1590.5691 -1590.5691 -0.082303115 -0.2484845 -0.16886036 0.17043552 -1590.5691 0 Loop time of 1.33989 on 1 procs for 576 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 = -1590.54583595 -1590.56914557 -1590.56914557 Force two-norm initial, final = 7.5035 0.000505485 Force max component initial, final = 6.75633 0.000285593 Final line search alpha, max atom move = 1 0.000285593 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90756 | 0.90756 | 0.90756 | 0.0 | 67.73 Neigh | 0.25326 | 0.25326 | 0.25326 | 0.0 | 18.90 Comm | 0.060469 | 0.060469 | 0.060469 | 0.0 | 4.51 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.02 Modify | 0.0011792 | 0.0011792 | 0.0011792 | 0.0 | 0.09 Other | | 0.1171 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 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 : 383668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383668 -1590.715 -1590.715 -618.18834 1442.646 -1401.6546 -1895.5565 -1590.715 0 383700 -1590.7174 -1590.7174 -296.46256 -28.056375 -348.79752 -512.53379 -1590.7174 0 383800 -1590.7175 -1590.7175 -4.0976481 -19.751604 12.291674 -4.8330143 -1590.7175 0 383900 -1590.7175 -1590.7175 -0.83769263 -3.8754618 -1.4090081 2.771392 -1590.7175 0 384000 -1590.7175 -1590.7175 -0.08596674 0.14233115 -0.30140216 -0.098829213 -1590.7175 0 384088 -1590.7175 -1590.7175 0.086168174 0.061768188 0.12959494 0.067141389 -1590.7175 0 Loop time of 0.960829 on 1 procs for 420 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 = -1590.71500664 -1590.71754323 -1590.71754323 Force two-norm initial, final = 3.24178 0.000227181 Force max component initial, final = 2.17901 0.00014898 Final line search alpha, max atom move = 1 0.00014898 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69875 | 0.69875 | 0.69875 | 0.0 | 72.72 Neigh | 0.14663 | 0.14663 | 0.14663 | 0.0 | 15.26 Comm | 0.037471 | 0.037471 | 0.037471 | 0.0 | 3.90 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.08 Other | | 0.07705 | | | 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: 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 = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384088 -1590.4449 -1590.4449 1198.0304 1247.2784 -966.52123 3313.334 -1590.4449 0 384100 -1590.4503 -1590.4503 -52.877749 -64.726952 -319.07499 225.16869 -1590.4503 0 384200 -1590.4516 -1590.4516 16.091712 54.146872 25.226177 -31.097914 -1590.4516 0 384300 -1590.4516 -1590.4516 -4.3463932 -15.042559 7.809802 -5.8064223 -1590.4516 0 384400 -1590.4516 -1590.4516 8.3496576 18.492533 -5.836756 12.393196 -1590.4516 0 384500 -1590.4516 -1590.4516 -0.20008995 -0.28086322 -0.34150248 0.022095854 -1590.4516 0 384600 -1590.4516 -1590.4516 0.091509127 0.095503366 0.2234775 -0.044453485 -1590.4516 0 384700 -1590.4516 -1590.4516 0.021377697 -0.010575851 0.021704918 0.053004025 -1590.4516 0 384800 -1590.4516 -1590.4516 -0.0017124862 -0.158514 -0.029982894 0.18335943 -1590.4516 0 384900 -1590.4516 -1590.4516 -0.00061265384 -0.00057784118 -0.00074885896 -0.00051126138 -1590.4516 0 385000 -1590.4516 -1590.4516 -5.1921763e-05 -6.6252189e-05 -3.7883273e-05 -5.1629826e-05 -1590.4516 0 385021 -1590.4516 -1590.4516 1.0789147e-06 6.2253545e-07 8.074187e-07 1.8067899e-06 -1590.4516 0 Loop time of 1.99345 on 1 procs for 933 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 = -1590.44491625 -1590.45163807 -1590.45163807 Force two-norm initial, final = 4.36351 6.24472e-09 Force max component initial, final = 3.80856 2.07679e-09 Final line search alpha, max atom move = 1 2.07679e-09 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5241 | 1.5241 | 1.5241 | 0.0 | 76.46 Neigh | 0.19883 | 0.19883 | 0.19883 | 0.0 | 9.97 Comm | 0.075353 | 0.075353 | 0.075353 | 0.0 | 3.78 Output | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.02 Modify | 0.0014997 | 0.0014997 | 0.0014997 | 0.0 | 0.08 Other | | 0.1932 | | | 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: 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 = 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 : 385021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385021 -1589.7618 -1589.7618 2962.0385 828.82133 -422.12312 8479.4174 -1589.7618 0 385100 -1589.8029 -1589.8029 161.4146 399.76245 321.3719 -236.89055 -1589.8029 0 385200 -1589.8039 -1589.8039 -8.012772 -6.6716976 -9.3399969 -8.0266215 -1589.8039 0 385300 -1589.804 -1589.804 6.9206541 11.975904 9.8991668 -1.1131082 -1589.804 0 385400 -1589.804 -1589.804 0.83576091 -1.5467642 2.4300276 1.6240194 -1589.804 0 385500 -1589.804 -1589.804 -0.023537544 -0.086320168 -0.01877363 0.034481167 -1589.804 0 385600 -1589.804 -1589.804 -0.0011108813 0.0043743791 -0.006010164 -0.0016968588 -1589.804 0 385700 -1589.804 -1589.804 -0.0046578493 -0.0048348567 -0.0032255572 -0.0059131342 -1589.804 0 385800 -1589.804 -1589.804 -1.0886205e-07 -7.9662782e-08 -1.9857743e-07 -4.834594e-08 -1589.804 0 385859 -1589.804 -1589.804 -7.7322381e-08 -4.9307691e-07 2.4443891e-07 1.6670862e-08 -1589.804 0 Loop time of 2.47824 on 1 procs for 838 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 = -1589.76184239 -1589.80396923 -1589.80396923 Force two-norm initial, final = 10.2217 7.23466e-10 Force max component initial, final = 9.7479 5.67027e-10 Final line search alpha, max atom move = 1 5.67027e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8089 | 1.8089 | 1.8089 | 0.0 | 72.99 Neigh | 0.32036 | 0.32036 | 0.32036 | 0.0 | 12.93 Comm | 0.1275 | 0.1275 | 0.1275 | 0.0 | 5.14 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0013635 | 0.0013635 | 0.0013635 | 0.0 | 0.06 Other | | 0.2198 | | | 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: 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 = 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 : 385859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385859 -1588.8082 -1588.8082 4339.1542 388.63878 53.577378 12575.246 -1588.8082 0 385900 -1588.8911 -1588.8911 -418.00622 -773.63215 8.6394802 -489.02598 -1588.8911 0 386000 -1588.8954 -1588.8954 101.881 4.9608127 148.26936 152.41284 -1588.8954 0 386100 -1588.8955 -1588.8955 22.297538 17.399104 -3.824413 53.317922 -1588.8955 0 386200 -1588.8955 -1588.8955 0.89715494 7.8357271 -8.7266335 3.5823712 -1588.8955 0 386300 -1588.8955 -1588.8955 0.59589703 0.40106574 0.98192152 0.40470384 -1588.8955 0 386400 -1588.8955 -1588.8955 -0.36766274 0.22201182 -0.65874687 -0.66625318 -1588.8955 0 386500 -1588.8955 -1588.8955 0.71621878 0.1758948 0.86307984 1.1096817 -1588.8955 0 386600 -1588.8955 -1588.8955 0.031374278 0.030088981 0.027372199 0.036661653 -1588.8955 0 386605 -1588.8955 -1588.8955 -0.045204002 -0.31184041 -0.030235464 0.20646387 -1588.8955 0 Loop time of 1.77722 on 1 procs for 746 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 = -1588.80824064 -1588.89551145 -1588.89551145 Force two-norm initial, final = 15.0682 0.000433192 Force max component initial, final = 14.4605 0.000358778 Final line search alpha, max atom move = 1 0.000358778 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3013 | 1.3013 | 1.3013 | 0.0 | 73.22 Neigh | 0.28455 | 0.28455 | 0.28455 | 0.0 | 16.01 Comm | 0.063716 | 0.063716 | 0.063716 | 0.0 | 3.59 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.0011973 | 0.0011973 | 0.0011973 | 0.0 | 0.07 Other | | 0.1262 | | | 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: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 259 Dangerous builds = 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 : 386605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386605 -1587.7544 -1587.7544 4892.2296 -239.14985 326.72488 14589.114 -1587.7544 0 386700 -1587.8676 -1587.8676 1541.8993 995.49683 2463.4921 1166.709 -1587.8676 0 386800 -1587.8691 -1587.8691 13.633293 57.691642 -29.7126 12.920837 -1587.8691 0 386900 -1587.8691 -1587.8691 15.501479 11.636618 31.129398 3.7384209 -1587.8691 0 387000 -1587.8691 -1587.8691 -17.15464 -2.4777206 -30.740096 -18.246102 -1587.8691 0 387100 -1587.8691 -1587.8691 -0.050449356 0.31082013 -0.58038054 0.11821234 -1587.8691 0 387200 -1587.8691 -1587.8691 -0.086541162 -0.10551257 -0.27715606 0.12304515 -1587.8691 0 387300 -1587.8691 -1587.8691 -0.038249925 0.0062959953 0.023430871 -0.14447664 -1587.8691 0 387400 -1587.8691 -1587.8691 0.0017127373 -0.0080364153 -0.0010678954 0.014242523 -1587.8691 0 387500 -1587.8691 -1587.8691 0.0003365185 0.00051080805 0.0002150141 0.00028373336 -1587.8691 0 387600 -1587.8691 -1587.8691 2.2072672e-05 0.00031990121 -0.00016850349 -8.517971e-05 -1587.8691 0 387611 -1587.8691 -1587.8691 -2.2221629e-05 -3.9551705e-05 4.6629382e-05 -7.3742565e-05 -1587.8691 0 Loop time of 2.48172 on 1 procs for 1006 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 = -1587.75441499 -1587.86909555 -1587.86909555 Force two-norm initial, final = 17.4848 1.14977e-07 Force max component initial, final = 16.7832 8.48266e-08 Final line search alpha, max atom move = 1 8.48266e-08 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8586 | 1.8586 | 1.8586 | 0.0 | 74.89 Neigh | 0.32789 | 0.32789 | 0.32789 | 0.0 | 13.21 Comm | 0.080203 | 0.080203 | 0.080203 | 0.0 | 3.23 Output | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.02 Modify | 0.0015874 | 0.0015874 | 0.0015874 | 0.0 | 0.06 Other | | 0.213 | | | 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: 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 = 227 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 : 387611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387611 -1586.7172 -1586.7172 5048.1558 -508.1052 484.21675 15168.356 -1586.7172 0 387700 -1586.8362 -1586.8362 559.16744 844.09634 767.8997 65.506286 -1586.8362 0 387800 -1586.8372 -1586.8372 -66.224997 -70.781887 29.462843 -157.35595 -1586.8372 0 387900 -1586.8372 -1586.8372 -10.755493 13.855326 -6.1811361 -39.94067 -1586.8372 0 388000 -1586.8373 -1586.8373 -3.4020478 -0.91750313 -3.6713211 -5.6173191 -1586.8373 0 388100 -1586.8373 -1586.8373 3.2945202 0.50599825 6.5954389 2.7821234 -1586.8373 0 388200 -1586.8373 -1586.8373 0.0032246204 0.018262793 0.0014978152 -0.010086746 -1586.8373 0 388300 -1586.8373 -1586.8373 0.0013684519 0.0013561663 0.0019636958 0.00078549345 -1586.8373 0 388346 -1586.8373 -1586.8373 0.00029454452 -3.1885566e-05 0.00058728554 0.00032823358 -1586.8373 0 Loop time of 1.80252 on 1 procs for 735 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 = -1586.71719261 -1586.83725417 -1586.83725417 Force two-norm initial, final = 18.1748 9.51626e-07 Force max component initial, final = 17.4579 6.76234e-07 Final line search alpha, max atom move = 1 6.76234e-07 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.227 | 1.227 | 1.227 | 0.0 | 68.07 Neigh | 0.26823 | 0.26823 | 0.26823 | 0.0 | 14.88 Comm | 0.11652 | 0.11652 | 0.11652 | 0.0 | 6.46 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.02 Modify | 0.0013535 | 0.0013535 | 0.0013535 | 0.0 | 0.08 Other | | 0.1891 | | | 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: 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 = 189 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388346 -1585.7624 -1585.7624 4764.6431 -748.21511 533.43151 14508.713 -1585.7624 0 388400 -1585.867 -1585.867 -1496.7331 -1923.7094 -1920.1756 -646.31421 -1585.867 0 388500 -1585.8708 -1585.8708 3.1621726 -5.3425388 23.654233 -8.8251764 -1585.8708 0 388600 -1585.8709 -1585.8709 9.0578532 -8.6743315 7.5411672 28.306724 -1585.8709 0 388700 -1585.8709 -1585.8709 -0.30079347 4.0169508 -6.9547719 2.0354406 -1585.8709 0 388800 -1585.8709 -1585.8709 -0.29261385 0.13455512 -0.50754895 -0.50484771 -1585.8709 0 388806 -1585.8709 -1585.8709 -0.068921394 0.81507315 0.12050402 -1.1423414 -1585.8709 0 Loop time of 1.16916 on 1 procs for 460 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 = -1585.7624457 -1585.87092225 -1585.87092225 Force two-norm initial, final = 17.3898 0.00179316 Force max component initial, final = 16.7072 0.00131539 Final line search alpha, max atom move = 1 0.00131539 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73038 | 0.73038 | 0.73038 | 0.0 | 62.47 Neigh | 0.27464 | 0.27464 | 0.27464 | 0.0 | 23.49 Comm | 0.065823 | 0.065823 | 0.065823 | 0.0 | 5.63 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.07 Other | | 0.0973 | | | 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: 59527 ave 59527 max 59527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59527 Ave neighs/atom = 513.164 Neighbor list builds = 225 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 : 388806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388806 -1584.922 -1584.922 4272.1582 -873.36931 484.96661 13204.877 -1584.922 0 388900 -1585.0089 -1585.0089 -760.22924 -695.88604 -1031.4058 -553.39584 -1585.0089 0 389000 -1585.011 -1585.011 -5.3327048 11.264382 -11.248705 -16.013791 -1585.011 0 389100 -1585.011 -1585.011 4.1571076 7.7190703 -11.028997 15.781249 -1585.011 0 389200 -1585.011 -1585.011 -1.0285737 0.47408403 -1.0859062 -2.4738989 -1585.011 0 389300 -1585.011 -1585.011 0.0058136784 0.073346168 -0.017891135 -0.038013998 -1585.011 0 389400 -1585.011 -1585.011 0.012155059 0.0085093639 0.013716515 0.014239298 -1585.011 0 389500 -1585.011 -1585.011 1.7040714e-05 -0.00023040423 -0.00017397708 0.00045550346 -1585.011 0 389600 -1585.011 -1585.011 3.6389032e-08 -2.5193589e-07 8.8782797e-08 2.7232019e-07 -1585.011 0 389653 -1585.011 -1585.011 -8.053486e-08 -1.2558128e-07 -4.9469904e-08 -6.6553397e-08 -1585.011 0 Loop time of 1.56414 on 1 procs for 847 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 = -1584.92203285 -1585.01104971 -1585.01104971 Force two-norm initial, final = 15.8266 1.75591e-10 Force max component initial, final = 15.2133 1.44761e-10 Final line search alpha, max atom move = 1 1.44761e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1186 | 1.1186 | 1.1186 | 0.0 | 71.52 Neigh | 0.22462 | 0.22462 | 0.22462 | 0.0 | 14.36 Comm | 0.082467 | 0.082467 | 0.082467 | 0.0 | 5.27 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.02 Modify | 0.0013132 | 0.0013132 | 0.0013132 | 0.0 | 0.08 Other | | 0.1368 | | | 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: 59519 ave 59519 max 59519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59519 Ave neighs/atom = 513.095 Neighbor list builds = 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 : 389653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389653 -1584.2081 -1584.2081 3653.5994 -856.9864 440.53519 11377.249 -1584.2081 0 389700 -1584.2715 -1584.2715 -74.488744 -87.738881 -93.556349 -42.171 -1584.2715 0 389800 -1584.2747 -1584.2747 -1.6912203 1.3118273 1.3161458 -7.7016339 -1584.2747 0 389900 -1584.2748 -1584.2748 10.736668 5.2510492 16.585149 10.373806 -1584.2748 0 390000 -1584.2748 -1584.2748 -3.0605524 -3.8807813 -3.8232919 -1.4775841 -1584.2748 0 390100 -1584.2748 -1584.2748 0.26399718 -0.13780075 -0.1500598 1.0798521 -1584.2748 0 390200 -1584.2748 -1584.2748 -0.0078679791 -0.016792815 -0.0045521431 -0.0022589794 -1584.2748 0 390256 -1584.2748 -1584.2748 0.00060829827 -0.014215384 -0.0090768061 0.025117085 -1584.2748 0 Loop time of 1.4202 on 1 procs for 603 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 = -1584.20805331 -1584.27483885 -1584.27483885 Force two-norm initial, final = 13.6452 5.60664e-05 Force max component initial, final = 13.1138 2.89505e-05 Final line search alpha, max atom move = 1 2.89505e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94665 | 0.94665 | 0.94665 | 0.0 | 66.66 Neigh | 0.27609 | 0.27609 | 0.27609 | 0.0 | 19.44 Comm | 0.072339 | 0.072339 | 0.072339 | 0.0 | 5.09 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.08 Other | | 0.1238 | | | 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: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 216 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390256 -1583.6192 -1583.6192 2995.1809 -850.67193 407.71452 9428.5001 -1583.6192 0 390300 -1583.6631 -1583.6631 -1369.0115 -629.9602 -422.786 -3054.2884 -1583.6631 0 390400 -1583.6655 -1583.6655 -51.097281 -218.95794 12.548391 53.117704 -1583.6655 0 390500 -1583.6657 -1583.6657 2.7262256 -0.012549426 2.3590789 5.8321474 -1583.6657 0 390600 -1583.6657 -1583.6657 9.0384703 10.27836 -8.0512658 24.888317 -1583.6657 0 390700 -1583.6657 -1583.6657 1.1322941 1.1004535 0.911061 1.3853677 -1583.6657 0 390800 -1583.6657 -1583.6657 0.055698897 0.11538417 0.14925704 -0.097544512 -1583.6657 0 390900 -1583.6657 -1583.6657 0.014861979 0.0085917061 0.012216001 0.02377823 -1583.6657 0 391000 -1583.6657 -1583.6657 -0.00061548879 -0.0012938566 -0.0039530999 0.0034004901 -1583.6657 0 391100 -1583.6657 -1583.6657 -0.00045682948 -0.0009256149 -0.00053963848 9.4764944e-05 -1583.6657 0 391200 -1583.6657 -1583.6657 -7.2995344e-07 -8.3180469e-07 -3.2365121e-07 -1.0344044e-06 -1583.6657 0 391264 -1583.6657 -1583.6657 2.6855451e-08 5.072861e-08 -3.3366405e-09 3.3174383e-08 -1583.6657 0 Loop time of 3.42992 on 1 procs for 1008 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 = -1583.61919168 -1583.66573269 -1583.66573269 Force two-norm initial, final = 11.3229 8.56061e-11 Force max component initial, final = 10.8721 5.85183e-11 Final line search alpha, max atom move = 1 5.85183e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.417 | 2.417 | 2.417 | 0.0 | 70.47 Neigh | 0.45608 | 0.45608 | 0.45608 | 0.0 | 13.30 Comm | 0.17956 | 0.17956 | 0.17956 | 0.0 | 5.23 Output | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.01 Modify | 0.0017455 | 0.0017455 | 0.0017455 | 0.0 | 0.05 Other | | 0.3751 | | | 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 250 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391264 -1583.1531 -1583.1531 2382.9163 -692.26461 309.40185 7531.6118 -1583.1531 0 391300 -1583.1811 -1583.1811 6.6731616 43.588489 72.11105 -95.680054 -1583.1811 0 391400 -1583.1827 -1583.1827 -402.87753 -352.26874 -346.94086 -509.42298 -1583.1827 0 391500 -1583.1829 -1583.1829 -22.652751 -12.406423 -0.84105704 -54.710775 -1583.1829 0 391600 -1583.1829 -1583.1829 -4.7626248 0.62886274 -10.517984 -4.3987535 -1583.1829 0 391700 -1583.1829 -1583.1829 -0.01886559 0.26717728 -0.57066617 0.24689213 -1583.1829 0 391800 -1583.1829 -1583.1829 0.87858703 0.97629537 1.4285138 0.2309519 -1583.1829 0 391900 -1583.1829 -1583.1829 -0.010603599 -0.045930839 0.019423829 -0.0053037864 -1583.1829 0 392000 -1583.1829 -1583.1829 -0.0045114112 0.0036095663 0.0034459753 -0.020589775 -1583.1829 0 392100 -1583.1829 -1583.1829 0.0002367232 0.00021449333 0.00022170991 0.00027396635 -1583.1829 0 392200 -1583.1829 -1583.1829 4.19107e-06 -1.0429235e-05 -1.2070395e-05 3.507284e-05 -1583.1829 0 392270 -1583.1829 -1583.1829 2.4333596e-07 2.919233e-07 2.1789122e-07 2.2019336e-07 -1583.1829 0 Loop time of 2.78703 on 1 procs for 1006 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 = -1583.15308379 -1583.18291264 -1583.18291264 Force two-norm initial, final = 9.0404 7.35809e-10 Force max component initial, final = 8.68776 3.3684e-10 Final line search alpha, max atom move = 1 3.3684e-10 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1353 | 2.1353 | 2.1353 | 0.0 | 76.62 Neigh | 0.2588 | 0.2588 | 0.2588 | 0.0 | 9.29 Comm | 0.099175 | 0.099175 | 0.099175 | 0.0 | 3.56 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.01 Modify | 0.0015941 | 0.0015941 | 0.0015941 | 0.0 | 0.06 Other | | 0.2917 | | | 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 392270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392270 -1582.8067 -1582.8067 1774.7886 -557.26984 277.39275 5604.243 -1582.8067 0 392300 -1582.8221 -1582.8221 -1282.3927 -574.55122 -1780.2201 -1492.4067 -1582.8221 0 392400 -1582.8234 -1582.8234 8.0871346 12.167572 14.174492 -2.0806599 -1582.8234 0 392500 -1582.8235 -1582.8235 -0.028850905 -1.1269629 -4.6009977 5.6414079 -1582.8235 0 392600 -1582.8235 -1582.8235 -1.2937571 -1.0372346 0.1082507 -2.9522872 -1582.8235 0 392700 -1582.8235 -1582.8235 0.35099745 0.17297812 3.3491109 -2.4690966 -1582.8235 0 392800 -1582.8235 -1582.8235 -0.074086 -0.08538676 -0.087095617 -0.049775623 -1582.8235 0 392900 -1582.8235 -1582.8235 0.0079765536 0.012653645 0.009764927 0.0015110884 -1582.8235 0 393000 -1582.8235 -1582.8235 0.0044145394 0.048009019 0.028672791 -0.063438192 -1582.8235 0 393100 -1582.8235 -1582.8235 -0.00021361186 -0.00019492943 -0.00024785931 -0.00019804682 -1582.8235 0 393200 -1582.8235 -1582.8235 -9.3955269e-07 -1.3172759e-06 -1.4068224e-06 -9.455978e-08 -1582.8235 0 393289 -1582.8235 -1582.8235 1.421552e-07 2.1812783e-07 1.3767975e-07 7.0658028e-08 -1582.8235 0 Loop time of 1.92599 on 1 procs for 1019 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 = -1582.80673676 -1582.82347602 -1582.82347602 Force two-norm initial, final = 6.73253 4.56137e-10 Force max component initial, final = 6.46636 2.51743e-10 Final line search alpha, max atom move = 1 2.51743e-10 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3738 | 1.3738 | 1.3738 | 0.0 | 71.33 Neigh | 0.26104 | 0.26104 | 0.26104 | 0.0 | 13.55 Comm | 0.094296 | 0.094296 | 0.094296 | 0.0 | 4.90 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.02 Modify | 0.0016334 | 0.0016334 | 0.0016334 | 0.0 | 0.08 Other | | 0.1947 | | | 10.11 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: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 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 : 393289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393289 -1582.5766 -1582.5766 1143.415 -420.30896 139.04375 3711.5101 -1582.5766 0 393300 -1582.5825 -1582.5825 -254.98264 -112.83601 -162.48745 -489.62445 -1582.5825 0 393400 -1582.584 -1582.584 -1.700642 9.4037751 -25.077811 10.57211 -1582.584 0 393500 -1582.584 -1582.584 -8.7107724 9.741295 -25.770358 -10.103254 -1582.584 0 393600 -1582.584 -1582.584 0.83192493 1.1789605 0.70444017 0.61237414 -1582.584 0 393700 -1582.584 -1582.584 0.2531911 0.02088157 0.21034562 0.5283461 -1582.584 0 393800 -1582.584 -1582.584 0.18610429 0.17562742 0.221446 0.16123946 -1582.584 0 393810 -1582.584 -1582.584 0.38856583 0.20801461 0.58606213 0.37162074 -1582.584 0 Loop time of 1.32604 on 1 procs for 521 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 = -1582.57659306 -1582.58404565 -1582.58404565 Force two-norm initial, final = 4.46205 0.000870237 Force max component initial, final = 4.28338 0.000676451 Final line search alpha, max atom move = 1 0.000676451 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97452 | 0.97452 | 0.97452 | 0.0 | 73.49 Neigh | 0.19143 | 0.19143 | 0.19143 | 0.0 | 14.44 Comm | 0.053628 | 0.053628 | 0.053628 | 0.0 | 4.04 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.05 Other | | 0.1056 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 393810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393810 -1582.4599 -1582.4599 645.64162 -112.58052 101.49693 1948.0085 -1582.4599 0 393900 -1582.4619 -1582.4619 -22.233013 -3.8625861 -39.863097 -22.973357 -1582.4619 0 394000 -1582.4619 -1582.4619 -6.4343143 -9.5811449 -3.9061982 -5.8155998 -1582.4619 0 394100 -1582.4619 -1582.4619 -0.79201393 -0.72836548 -0.56918664 -1.0784897 -1582.4619 0 394200 -1582.4619 -1582.4619 0.35006891 0.35244191 0.15317602 0.54458881 -1582.4619 0 394300 -1582.4619 -1582.4619 0.00058112198 -0.020273564 0.0046513961 0.017365534 -1582.4619 0 394400 -1582.4619 -1582.4619 0.00071776616 -0.0010499968 0.0030709211 0.00013237424 -1582.4619 0 394500 -1582.4619 -1582.4619 4.1117847e-05 2.3057601e-05 7.6599695e-05 2.3696243e-05 -1582.4619 0 394586 -1582.4619 -1582.4619 5.5793333e-08 3.4509391e-08 -5.2614223e-09 1.3813203e-07 -1582.4619 0 Loop time of 1.48165 on 1 procs for 776 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 = -1582.45991625 -1582.46192244 -1582.46192244 Force two-norm initial, final = 2.32865 1.80588e-10 Force max component initial, final = 2.24848 1.59439e-10 Final line search alpha, max atom move = 1 1.59439e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1429 | 1.1429 | 1.1429 | 0.0 | 77.14 Neigh | 0.12015 | 0.12015 | 0.12015 | 0.0 | 8.11 Comm | 0.083412 | 0.083412 | 0.083412 | 0.0 | 5.63 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.02 Modify | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 0.09 Other | | 0.1335 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 394586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394586 -1582.4559 -1582.4559 8.4956583 -21.84485 -4.3047018 51.636526 -1582.4559 0 394600 -1582.4559 -1582.4559 -13.16025 -6.493558 -3.3899527 -29.59724 -1582.4559 0 394700 -1582.4559 -1582.4559 0.22101923 0.23053329 0.2585678 0.17395658 -1582.4559 0 394800 -1582.4559 -1582.4559 0.10915188 0.16189571 0.081428905 0.084131037 -1582.4559 0 394900 -1582.4559 -1582.4559 0.060224084 0.1316851 0.023514652 0.025472498 -1582.4559 0 395000 -1582.4559 -1582.4559 -0.010856848 -0.034989668 -0.010650135 0.013069259 -1582.4559 0 395100 -1582.4559 -1582.4559 0.00024563924 0.00081034186 -0.0013558797 0.0012824555 -1582.4559 0 395200 -1582.4559 -1582.4559 -8.3311836e-05 -9.5828531e-05 0.00022511369 -0.00037922066 -1582.4559 0 395300 -1582.4559 -1582.4559 1.5229589e-06 3.7397516e-06 4.5577127e-07 3.7335386e-07 -1582.4559 0 395381 -1582.4559 -1582.4559 -3.0771332e-07 -3.8805257e-07 -3.331844e-07 -2.01903e-07 -1582.4559 0 Loop time of 1.68954 on 1 procs for 795 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 = -1582.45592428 -1582.4559285 -1582.4559285 Force two-norm initial, final = 0.0715343 6.39861e-10 Force max component initial, final = 0.0596061 4.47945e-10 Final line search alpha, max atom move = 1 4.47945e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4508 | 1.4508 | 1.4508 | 0.0 | 85.87 Neigh | 0.011445 | 0.011445 | 0.011445 | 0.0 | 0.68 Comm | 0.088433 | 0.088433 | 0.088433 | 0.0 | 5.23 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.02 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.07 Other | | 0.1373 | | | 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: 59393 ave 59393 max 59393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59393 Ave neighs/atom = 512.009 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395381 -1582.5644 -1582.5644 -479.30634 210.82529 -43.238555 -1605.5058 -1582.5644 0 395400 -1582.5656 -1582.5656 111.37088 132.07795 61.750966 140.28373 -1582.5656 0 395500 -1582.5658 -1582.5658 -16.992642 -24.778257 -20.535661 -5.6640076 -1582.5658 0 395600 -1582.5658 -1582.5658 2.9395493 5.3228913 -1.0140189 4.5097755 -1582.5658 0 395700 -1582.5658 -1582.5658 0.26058416 0.051800576 0.34201165 0.38794026 -1582.5658 0 395800 -1582.5658 -1582.5658 -0.0051115819 -0.023190788 -0.030700107 0.03855615 -1582.5658 0 395900 -1582.5658 -1582.5658 -0.00014695576 -0.0010963838 -0.00032414681 0.00097966333 -1582.5658 0 395995 -1582.5658 -1582.5658 -3.9182227e-06 3.679614e-06 1.0783201e-05 -2.6217483e-05 -1582.5658 0 Loop time of 1.28263 on 1 procs for 614 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 = -1582.56435618 -1582.56584779 -1582.56584779 Force two-norm initial, final = 1.93478 4.28089e-08 Force max component initial, final = 1.8533 3.0264e-08 Final line search alpha, max atom move = 1 3.0264e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89121 | 0.89121 | 0.89121 | 0.0 | 69.48 Neigh | 0.20081 | 0.20081 | 0.20081 | 0.0 | 15.66 Comm | 0.046422 | 0.046422 | 0.046422 | 0.0 | 3.62 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.06 Other | | 0.1432 | | | 11.16 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: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 Neighbor list builds = 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 : 395995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395995 -1582.7861 -1582.7861 -1022.0816 374.01144 -121.52941 -3318.7269 -1582.7861 0 396000 -1582.7902 -1582.7902 -1473.3581 -804.65217 -1009.6436 -2605.7785 -1582.7902 0 396100 -1582.7925 -1582.7925 -79.42547 -97.495631 -47.714291 -93.066489 -1582.7925 0 396200 -1582.7925 -1582.7925 -2.5218206 -1.6189953 -1.7880386 -4.158428 -1582.7925 0 396300 -1582.7925 -1582.7925 0.36403091 1.3837997 -1.0947485 0.8030415 -1582.7925 0 396400 -1582.7925 -1582.7925 0.0029230027 0.0039357037 0.020166294 -0.01533299 -1582.7925 0 396500 -1582.7925 -1582.7925 0.0027443275 0.0029821152 0.0095217116 -0.0042708443 -1582.7925 0 396600 -1582.7925 -1582.7925 1.7752552e-05 -6.9278096e-05 0.00024413575 -0.0001216 -1582.7925 0 396700 -1582.7925 -1582.7925 -8.6379355e-08 -2.8664381e-07 2.038471e-07 -1.7634135e-07 -1582.7925 0 396800 -1582.7925 -1582.7925 6.458052e-08 5.2115665e-08 1.0882003e-07 3.2805867e-08 -1582.7925 0 396806 -1582.7925 -1582.7925 -2.3825651e-10 -6.1617609e-09 3.2240668e-09 2.2229246e-09 -1582.7925 0 Loop time of 1.50118 on 1 procs for 811 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 = -1582.78611549 -1582.79250906 -1582.79250906 Force two-norm initial, final = 3.98892 2.41624e-11 Force max component initial, final = 3.8307 7.11126e-12 Final line search alpha, max atom move = 1 7.11126e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.147 | 1.147 | 1.147 | 0.0 | 76.41 Neigh | 0.1499 | 0.1499 | 0.1499 | 0.0 | 9.99 Comm | 0.063549 | 0.063549 | 0.063549 | 0.0 | 4.23 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.03 Modify | 0.0014334 | 0.0014334 | 0.0014334 | 0.0 | 0.10 Other | | 0.1389 | | | 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: 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 = 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 : 396806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396806 -1583.1237 -1583.1237 -1567.6258 469.67088 -201.88974 -4970.6586 -1583.1237 0 396900 -1583.1382 -1583.1382 12.92167 63.159645 -74.963475 50.568841 -1583.1382 0 397000 -1583.1383 -1583.1383 -2.4152228 -8.6938263 4.2295132 -2.7813553 -1583.1383 0 397100 -1583.1383 -1583.1383 -0.86016054 0.39313869 -4.9297495 1.9561292 -1583.1383 0 397200 -1583.1383 -1583.1383 -0.35184366 7.516164 -14.070832 5.4991369 -1583.1383 0 397300 -1583.1383 -1583.1383 0.0055688467 0.21604764 -0.026170177 -0.17317092 -1583.1383 0 397400 -1583.1383 -1583.1383 0.30926192 0.2042423 0.30727724 0.41626623 -1583.1383 0 397500 -1583.1383 -1583.1383 -0.017884691 -0.014370033 -0.08162806 0.04234402 -1583.1383 0 397600 -1583.1383 -1583.1383 7.1108326e-05 -0.00012188176 0.001952813 -0.0016176063 -1583.1383 0 397700 -1583.1383 -1583.1383 0.0010982098 0.0010487144 0.0017596573 0.00048625765 -1583.1383 0 397730 -1583.1383 -1583.1383 0.00010727526 0.00022091247 -0.0001248889 0.00022580219 -1583.1383 0 Loop time of 1.67699 on 1 procs for 924 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 = -1583.12369346 -1583.13833448 -1583.13833448 Force two-norm initial, final = 5.96558 3.97731e-07 Force max component initial, final = 5.7367 2.60601e-07 Final line search alpha, max atom move = 1 2.60601e-07 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2494 | 1.2494 | 1.2494 | 0.0 | 74.50 Neigh | 0.19663 | 0.19663 | 0.19663 | 0.0 | 11.73 Comm | 0.066504 | 0.066504 | 0.066504 | 0.0 | 3.97 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.02 Modify | 0.0012276 | 0.0012276 | 0.0012276 | 0.0 | 0.07 Other | | 0.163 | | | 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: 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 = 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 : 397730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397730 -1583.5805 -1583.5805 -2094.7164 561.19341 -269.60791 -6575.7346 -1583.5805 0 397800 -1583.6059 -1583.6059 542.37937 507.24005 403.44398 716.45406 -1583.6059 0 397900 -1583.6066 -1583.6066 -21.19822 -30.704307 -14.14292 -18.747433 -1583.6066 0 398000 -1583.6067 -1583.6067 1.020576 1.0500352 3.2426895 -1.2309968 -1583.6067 0 398100 -1583.6067 -1583.6067 0.038373959 1.9952865 -0.46087614 -1.4192885 -1583.6067 0 398109 -1583.6067 -1583.6067 0.50008955 0.54820779 0.31736948 0.63469138 -1583.6067 0 Loop time of 0.822322 on 1 procs for 379 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 = -1583.58052272 -1583.60669194 -1583.60669194 Force two-norm initial, final = 7.88717 0.0012989 Force max component initial, final = 7.58756 0.000732353 Final line search alpha, max atom move = 1 0.000732353 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54022 | 0.54022 | 0.54022 | 0.0 | 65.69 Neigh | 0.17437 | 0.17437 | 0.17437 | 0.0 | 21.20 Comm | 0.037676 | 0.037676 | 0.037676 | 0.0 | 4.58 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.08 Other | | 0.06919 | | | 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: 59373 ave 59373 max 59373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59373 Ave neighs/atom = 511.836 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 : 398109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398109 -1584.1599 -1584.1599 -2599.7537 670.00254 -351.58201 -8117.6816 -1584.1599 0 398200 -1584.1997 -1584.1997 32.197817 120.49133 -52.312175 28.41429 -1584.1997 0 398300 -1584.2007 -1584.2007 0.17743197 0.89690732 3.3163882 -3.6809996 -1584.2007 0 398400 -1584.2007 -1584.2007 0.45148215 -7.327586 11.369437 -2.6874042 -1584.2007 0 398500 -1584.2007 -1584.2007 -0.22788774 1.0555917 -0.45792669 -1.2813282 -1584.2007 0 398600 -1584.2007 -1584.2007 0.020032227 -0.025212908 0.025159648 0.060149941 -1584.2007 0 398700 -1584.2007 -1584.2007 -0.0017925575 -0.0013795291 -0.0047502831 0.00075213964 -1584.2007 0 398800 -1584.2007 -1584.2007 -0.0030588971 -0.0019441357 0.0014774826 -0.0087100383 -1584.2007 0 398900 -1584.2007 -1584.2007 3.0026548e-05 3.2857053e-05 2.5868951e-05 3.135364e-05 -1584.2007 0 398938 -1584.2007 -1584.2007 -3.9333885e-07 -2.9587269e-07 -4.4333522e-07 -4.4080863e-07 -1584.2007 0 Loop time of 1.58272 on 1 procs for 829 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 = -1584.15988618 -1584.20066611 -1584.20066611 Force two-norm initial, final = 9.73729 1.258e-09 Force max component initial, final = 9.36419 5.11255e-10 Final line search alpha, max atom move = 1 5.11255e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1177 | 1.1177 | 1.1177 | 0.0 | 70.62 Neigh | 0.23618 | 0.23618 | 0.23618 | 0.0 | 14.92 Comm | 0.064331 | 0.064331 | 0.064331 | 0.0 | 4.06 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.02 Modify | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 0.07 Other | | 0.1631 | | | 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: 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 = 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 : 398938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398938 -1584.8638 -1584.8638 -3131.4646 670.90681 -436.54722 -9628.7533 -1584.8638 0 399000 -1584.9206 -1584.9206 613.36957 569.71779 1486.6878 -216.29689 -1584.9206 0 399100 -1584.9219 -1584.9219 21.967948 44.577491 100.83265 -79.506293 -1584.9219 0 399200 -1584.922 -1584.922 1.463619 3.9127506 -1.8098197 2.2879261 -1584.922 0 399300 -1584.922 -1584.922 -6.3732014 0.14632706 -3.2107583 -16.055173 -1584.922 0 399400 -1584.922 -1584.922 7.9170027 5.9451777 5.6095884 12.196242 -1584.922 0 399500 -1584.922 -1584.922 -0.52141101 -0.77815226 -0.35491379 -0.43116698 -1584.922 0 399600 -1584.922 -1584.922 -0.039119292 -0.25274981 -0.075682385 0.21107431 -1584.922 0 399700 -1584.922 -1584.922 -0.0010758874 -0.010648539 0.0030953813 0.0043254959 -1584.922 0 399800 -1584.922 -1584.922 -8.4701308e-06 0.00092645421 0.00053329921 -0.0014851638 -1584.922 0 399900 -1584.922 -1584.922 -7.8325368e-07 -1.1559194e-06 -8.2646771e-07 -3.6737392e-07 -1584.922 0 400000 -1584.922 -1584.922 -6.48565e-08 -3.3984389e-08 -1.5878125e-07 -1.803865e-09 -1584.922 0 400003 -1584.922 -1584.922 -8.5298866e-09 -1.5703047e-08 -5.9434383e-09 -3.9431746e-09 -1584.922 0 Loop time of 2.68637 on 1 procs for 1065 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 = -1584.86375779 -1584.92198461 -1584.92198461 Force two-norm initial, final = 11.5386 3.18528e-11 Force max component initial, final = 11.1035 1.80998e-11 Final line search alpha, max atom move = 1 1.80998e-11 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8257 | 1.8257 | 1.8257 | 0.0 | 67.96 Neigh | 0.44277 | 0.44277 | 0.44277 | 0.0 | 16.48 Comm | 0.17656 | 0.17656 | 0.17656 | 0.0 | 6.57 Output | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.01 Modify | 0.0015309 | 0.0015309 | 0.0015309 | 0.0 | 0.06 Other | | 0.2394 | | | 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: 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 = 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 : 400003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400003 -1585.6907 -1585.6907 -3514.2818 739.14124 -416.3739 -10865.613 -1585.6907 0 400100 -1585.7654 -1585.7654 -378.14471 -52.32472 -436.86321 -645.24619 -1585.7654 0 400200 -1585.7672 -1585.7672 32.771402 11.364359 8.6652648 78.284583 -1585.7672 0 400300 -1585.7673 -1585.7673 1.0612984 1.8782036 1.6378722 -0.33218046 -1585.7673 0 400400 -1585.7673 -1585.7673 0.0079053562 0.003592738 0.010584185 0.0095391455 -1585.7673 0 400500 -1585.7673 -1585.7673 9.2120142e-05 0.00027548468 -0.00018977268 0.00019064842 -1585.7673 0 400600 -1585.7673 -1585.7673 3.9556914e-06 -2.8556097e-05 2.8748104e-05 1.1675066e-05 -1585.7673 0 400651 -1585.7673 -1585.7673 1.1691801e-07 2.3222347e-07 2.5940003e-07 -1.4086946e-07 -1585.7673 0 Loop time of 1.66438 on 1 procs for 648 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 = -1585.69069913 -1585.76726643 -1585.76726643 Force two-norm initial, final = 13.0243 8.38372e-10 Force max component initial, final = 12.5247 2.98886e-10 Final line search alpha, max atom move = 1 2.98886e-10 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1209 | 1.1209 | 1.1209 | 0.0 | 67.35 Neigh | 0.2988 | 0.2988 | 0.2988 | 0.0 | 17.95 Comm | 0.092749 | 0.092749 | 0.092749 | 0.0 | 5.57 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.0010862 | 0.0010862 | 0.0010862 | 0.0 | 0.07 Other | | 0.1507 | | | 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: 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 = 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 : 400651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400651 -1586.6278 -1586.6278 -3920.4185 618.58629 -438.36439 -11941.477 -1586.6278 0 400700 -1586.7168 -1586.7168 -2728.6776 -3253.9404 -1215.2837 -3716.8087 -1586.7168 0 400800 -1586.7212 -1586.7212 60.857485 156.48226 -20.863696 46.953888 -1586.7212 0 400900 -1586.7212 -1586.7212 -4.3146298 2.7714138 -7.7962795 -7.9190236 -1586.7212 0 401000 -1586.7213 -1586.7213 -9.3267251 0.5211299 -17.786058 -10.715248 -1586.7213 0 401100 -1586.7213 -1586.7213 0.29914818 0.56711928 0.073880202 0.25644505 -1586.7213 0 401200 -1586.7213 -1586.7213 0.031305756 -0.10608947 -0.082931619 0.28293836 -1586.7213 0 401300 -1586.7213 -1586.7213 0.003272846 -0.0037597644 0.0097229207 0.0038553816 -1586.7213 0 401400 -1586.7213 -1586.7213 -0.032562159 -0.031236958 -0.027275264 -0.039174254 -1586.7213 0 401500 -1586.7213 -1586.7213 -1.4632554e-06 -1.1452311e-05 1.042587e-05 -3.3633251e-06 -1586.7213 0 401600 -1586.7213 -1586.7213 -3.8683123e-08 4.5205126e-09 -5.0376176e-08 -7.0193707e-08 -1586.7213 0 401618 -1586.7213 -1586.7213 -7.9595234e-08 -2.5952167e-07 6.779796e-08 -4.7061992e-08 -1586.7213 0 Loop time of 3.1379 on 1 procs for 967 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 = -1586.6278355 -1586.72126625 -1586.72126625 Force two-norm initial, final = 14.3006 3.21356e-10 Force max component initial, final = 13.7585 2.98835e-10 Final line search alpha, max atom move = 1 2.98835e-10 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2195 | 2.2195 | 2.2195 | 0.0 | 70.73 Neigh | 0.41604 | 0.41604 | 0.41604 | 0.0 | 13.26 Comm | 0.184 | 0.184 | 0.184 | 0.0 | 5.86 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.01 Modify | 0.0018082 | 0.0018082 | 0.0018082 | 0.0 | 0.06 Other | | 0.3161 | | | 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: 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 = 256 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 : 401618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401618 -1587.643 -1587.643 -4124.6526 436.33401 -396.9292 -12413.363 -1587.643 0 401700 -1587.7446 -1587.7446 -232.91785 480.32568 -298.01631 -881.06292 -1587.7446 0 401800 -1587.7468 -1587.7468 -17.316079 -7.1180449 -27.408646 -17.421545 -1587.7468 0 401900 -1587.7469 -1587.7469 -1.2936636 -17.92752 -3.3971112 17.44364 -1587.7469 0 402000 -1587.7469 -1587.7469 6.0728188 1.2434026 14.568214 2.4068399 -1587.7469 0 402100 -1587.7469 -1587.7469 -0.7776228 2.5706955 -3.4238181 -1.4797458 -1587.7469 0 402200 -1587.7469 -1587.7469 3.3176179 -0.017002688 5.9633034 4.0065529 -1587.7469 0 402300 -1587.7469 -1587.7469 0.020723575 -0.028970443 0.10655918 -0.015418012 -1587.7469 0 402400 -1587.7469 -1587.7469 -6.0951382e-07 -3.8422677e-05 3.3349246e-05 3.2448904e-06 -1587.7469 0 402500 -1587.7469 -1587.7469 -2.9454823e-07 -2.0231613e-07 -3.2150143e-07 -3.5982712e-07 -1587.7469 0 402587 -1587.7469 -1587.7469 -3.2623228e-09 -4.3680253e-09 -3.3764431e-09 -2.0425e-09 -1587.7469 0 Loop time of 2.19007 on 1 procs for 969 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 = -1587.64297347 -1587.7469061 -1587.7469061 Force two-norm initial, final = 14.8661 2.82206e-11 Force max component initial, final = 14.2951 6.90487e-12 Final line search alpha, max atom move = 1 6.90487e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.469 | 1.469 | 1.469 | 0.0 | 67.08 Neigh | 0.37114 | 0.37114 | 0.37114 | 0.0 | 16.95 Comm | 0.094717 | 0.094717 | 0.094717 | 0.0 | 4.32 Output | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.02 Modify | 0.0016448 | 0.0016448 | 0.0016448 | 0.0 | 0.08 Other | | 0.2532 | | | 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: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 270 Dangerous builds = 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 : 402587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402587 -1588.6746 -1588.6746 -4136.7391 128.45567 -307.70454 -12230.968 -1588.6746 0 402600 -1588.7556 -1588.7556 628.78728 1321.3006 520.65091 44.410383 -1588.7556 0 402700 -1588.7764 -1588.7764 -16.041255 -5.4972932 -143.91672 101.29025 -1588.7764 0 402800 -1588.7765 -1588.7765 -38.058849 -42.881992 -9.8842466 -61.410309 -1588.7765 0 402900 -1588.7766 -1588.7766 -2.9514509 -0.56375416 -4.8688189 -3.4217795 -1588.7766 0 403000 -1588.7766 -1588.7766 0.025421732 0.054453246 -0.34629056 0.36810251 -1588.7766 0 403100 -1588.7766 -1588.7766 0.002009841 0.0043468986 0.0041820919 -0.0024994673 -1588.7766 0 403200 -1588.7766 -1588.7766 3.7143366e-05 -1.6730685e-05 -0.00063256941 0.0007607302 -1588.7766 0 403238 -1588.7766 -1588.7766 -2.1284492e-06 -2.2155245e-05 1.598109e-05 -2.1119333e-07 -1588.7766 0 Loop time of 1.52772 on 1 procs for 651 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 = -1588.67457009 -1588.77656514 -1588.77656514 Force two-norm initial, final = 14.6417 3.79439e-08 Force max component initial, final = 14.078 2.54853e-08 Final line search alpha, max atom move = 1 2.54853e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98593 | 0.98593 | 0.98593 | 0.0 | 64.54 Neigh | 0.33097 | 0.33097 | 0.33097 | 0.0 | 21.66 Comm | 0.077019 | 0.077019 | 0.077019 | 0.0 | 5.04 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.02 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.07 Other | | 0.1325 | | | 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: 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 = 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 : 403238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403238 -1589.6213 -1589.6213 -3630.6317 -173.21439 25.615104 -10744.296 -1589.6213 0 403300 -1589.6996 -1589.6996 -186.2247 -192.59259 -699.40972 333.3282 -1589.6996 0 403400 -1589.702 -1589.702 24.07135 12.416541 46.548272 13.249237 -1589.702 0 403500 -1589.7021 -1589.7021 -6.6370143 0.49841094 1.788628 -22.198082 -1589.7021 0 403600 -1589.7021 -1589.7021 -0.32711135 -0.016910633 -0.54911651 -0.41530692 -1589.7021 0 403700 -1589.7021 -1589.7021 0.32354628 -1.7852462 1.4922047 1.2636803 -1589.7021 0 403800 -1589.7021 -1589.7021 0.20871421 0.36171319 0.36787253 -0.10344309 -1589.7021 0 403900 -1589.7021 -1589.7021 0.26656498 0.53827127 0.49369188 -0.23226821 -1589.7021 0 404000 -1589.7021 -1589.7021 0.010093168 0.037243757 0.060227399 -0.067191653 -1589.7021 0 404100 -1589.7021 -1589.7021 -0.012293329 -0.0097035656 -0.010486822 -0.0166896 -1589.7021 0 404199 -1589.7021 -1589.7021 1.0620461e-05 -6.101895e-05 0.00026049 -0.00016760967 -1589.7021 0 Loop time of 2.68035 on 1 procs for 961 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 = -1589.62126587 -1589.70206073 -1589.70206073 Force two-norm initial, final = 12.8761 4.06715e-07 Force max component initial, final = 12.3608 2.99564e-07 Final line search alpha, max atom move = 1 2.99564e-07 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9175 | 1.9175 | 1.9175 | 0.0 | 71.54 Neigh | 0.32467 | 0.32467 | 0.32467 | 0.0 | 12.11 Comm | 0.11637 | 0.11637 | 0.11637 | 0.0 | 4.34 Output | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.02 Modify | 0.0030072 | 0.0030072 | 0.0030072 | 0.0 | 0.11 Other | | 0.3183 | | | 11.88 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: 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 = 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 : 404199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404199 -1590.3407 -1590.3407 -2720.3842 -630.91602 389.86572 -7920.1022 -1590.3407 0 404200 -1590.3425 -1590.3425 1248.5148 1643.9158 1968.1614 133.46719 -1590.3425 0 404300 -1590.3834 -1590.3834 -239.76578 -508.82268 -109.56284 -100.91183 -1590.3834 0 404400 -1590.3839 -1590.3839 -4.8944838 1.1765762 -11.119421 -4.7406071 -1590.3839 0 404500 -1590.3839 -1590.3839 -0.056830772 2.985 0.27762082 -3.4331132 -1590.3839 0 404600 -1590.3839 -1590.3839 -4.3474228 -3.6704746 -7.056021 -2.3157729 -1590.3839 0 404700 -1590.3839 -1590.3839 -0.22845391 -0.49140736 0.20885835 -0.40281273 -1590.3839 0 404800 -1590.3839 -1590.3839 -0.025397002 -0.073499755 0.084345874 -0.087037125 -1590.3839 0 404900 -1590.3839 -1590.3839 -0.16053555 -0.075255528 -0.23481147 -0.17153965 -1590.3839 0 405000 -1590.3839 -1590.3839 0.00043349244 0.00022005253 0.0061795368 -0.0050991121 -1590.3839 0 405100 -1590.3839 -1590.3839 4.3830343e-05 4.8205231e-05 3.6476309e-05 4.6809487e-05 -1590.3839 0 405200 -1590.3839 -1590.3839 -9.992071e-08 -2.3901289e-07 -5.9899141e-07 5.3824217e-07 -1590.3839 0 405300 -1590.3839 -1590.3839 2.5532887e-08 1.1071943e-07 -1.9639519e-08 -1.4481247e-08 -1590.3839 0 405331 -1590.3839 -1590.3839 6.7879553e-09 -3.321577e-10 2.046391e-08 2.3211414e-10 -1590.3839 0 Loop time of 2.52345 on 1 procs for 1132 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 = -1590.34067188 -1590.38387948 -1590.38387948 Force two-norm initial, final = 9.53464 3.46119e-11 Force max component initial, final = 9.10787 2.35258e-11 Final line search alpha, max atom move = 1 2.35258e-11 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.94 | 1.94 | 1.94 | 0.0 | 76.88 Neigh | 0.23782 | 0.23782 | 0.23782 | 0.0 | 9.42 Comm | 0.12929 | 0.12929 | 0.12929 | 0.0 | 5.12 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.02 Modify | 0.0017595 | 0.0017595 | 0.0017595 | 0.0 | 0.07 Other | | 0.2142 | | | 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: 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 = 154 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 : 405331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405331 -1590.6859 -1590.6859 -1322.9755 -1120.9394 840.97388 -3688.9611 -1590.6859 0 405400 -1590.6947 -1590.6947 -52.367683 109.58206 -77.441097 -189.24401 -1590.6947 0 405500 -1590.6948 -1590.6948 -88.214275 -20.071026 -108.34389 -136.22791 -1590.6948 0 405600 -1590.6949 -1590.6949 -1.9236973 -0.48753523 -2.8350271 -2.4485295 -1590.6949 0 405700 -1590.6949 -1590.6949 -1.0087328 -1.2015772 -0.20292396 -1.6216972 -1590.6949 0 405800 -1590.6949 -1590.6949 -0.089929458 -0.038301962 -0.099133704 -0.13235271 -1590.6949 0 405900 -1590.6949 -1590.6949 -0.041938614 0.023960432 -0.036728847 -0.11304743 -1590.6949 0 406000 -1590.6949 -1590.6949 -0.1437193 -0.23118047 -0.11564488 -0.084332554 -1590.6949 0 406100 -1590.6949 -1590.6949 -0.0016096006 0.0038915593 0.0012938361 -0.010014197 -1590.6949 0 406200 -1590.6949 -1590.6949 -3.6349204e-05 -4.9339979e-05 2.7214283e-05 -8.6921915e-05 -1590.6949 0 406300 -1590.6949 -1590.6949 -1.0238084e-06 -1.1535749e-06 -1.0809677e-06 -8.3688246e-07 -1590.6949 0 406302 -1590.6949 -1590.6949 -9.5952868e-07 -1.670592e-06 -2.8043255e-07 -9.2756155e-07 -1590.6949 0 Loop time of 3.01063 on 1 procs for 971 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 = -1590.68585331 -1590.69486095 -1590.69486095 Force two-norm initial, final = 4.70654 2.59065e-09 Force max component initial, final = 4.24095 1.92036e-09 Final line search alpha, max atom move = 1 1.92036e-09 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3618 | 2.3618 | 2.3618 | 0.0 | 78.45 Neigh | 0.2636 | 0.2636 | 0.2636 | 0.0 | 8.76 Comm | 0.12619 | 0.12619 | 0.12619 | 0.0 | 4.19 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.01 Modify | 0.0018158 | 0.0018158 | 0.0018158 | 0.0 | 0.06 Other | | 0.2568 | | | 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: 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 = 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 : 406302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406302 -1590.5889 -1590.5889 361.73457 -1572.4032 1344.1206 1313.4863 -1590.5889 0 406400 -1590.5902 -1590.5902 -81.076911 -230.37247 -22.579589 9.7213254 -1590.5902 0 406500 -1590.5902 -1590.5902 0.19618202 0.21418825 0.11276397 0.26159384 -1590.5902 0 406600 -1590.5902 -1590.5902 -0.89756236 -1.5787474 -0.22862787 -0.88531185 -1590.5902 0 406700 -1590.5902 -1590.5902 -0.018072668 -0.018601142 -0.012149826 -0.023467036 -1590.5902 0 406800 -1590.5902 -1590.5902 -0.0065524643 -0.008320695 -0.008429358 -0.0029073399 -1590.5902 0 406900 -1590.5902 -1590.5902 0.00038982938 0.00051405513 0.00055706274 9.837027e-05 -1590.5902 0 407000 -1590.5902 -1590.5902 -1.0865937e-05 -1.9279277e-05 -1.7942601e-06 -1.1524272e-05 -1590.5902 0 407100 -1590.5902 -1590.5902 2.1193564e-08 -5.7126858e-09 -9.531306e-10 7.0246507e-08 -1590.5902 0 407193 -1590.5902 -1590.5902 1.2145027e-08 2.7979561e-08 -6.5590165e-09 1.5014535e-08 -1590.5902 0 Loop time of 1.98453 on 1 procs for 891 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 = -1590.58885068 -1590.59019135 -1590.59019135 Force two-norm initial, final = 2.8546 4.55345e-11 Force max component initial, final = 1.80744 3.21669e-11 Final line search alpha, max atom move = 1 3.21669e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5937 | 1.5937 | 1.5937 | 0.0 | 80.31 Neigh | 0.1253 | 0.1253 | 0.1253 | 0.0 | 6.31 Comm | 0.078212 | 0.078212 | 0.078212 | 0.0 | 3.94 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0013559 | 0.0013559 | 0.0013559 | 0.0 | 0.07 Other | | 0.1857 | | | 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: 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 = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407193 -1590.113 -1590.113 2016.6742 -1662.5652 1759.31 5953.2777 -1590.113 0 407200 -1590.1276 -1590.1276 -76.027526 61.451439 -482.50114 192.96712 -1590.1276 0 407300 -1590.1344 -1590.1344 8.6477259 43.010568 16.175222 -33.242612 -1590.1344 0 407400 -1590.1346 -1590.1346 6.8127113 7.7654692 7.3837659 5.2888986 -1590.1346 0 407500 -1590.1346 -1590.1346 9.8021836 13.065034 1.8968967 14.44462 -1590.1346 0 407600 -1590.1346 -1590.1346 -0.86078579 -1.3285555 -1.2301489 -0.023652976 -1590.1346 0 407700 -1590.1346 -1590.1346 1.6248788 2.8001396 0.37208004 1.7024167 -1590.1346 0 407800 -1590.1346 -1590.1346 -0.012431398 0.010111995 0.055572737 -0.10297892 -1590.1346 0 407900 -1590.1346 -1590.1346 -0.022861104 0.24095663 -0.15725706 -0.15228288 -1590.1346 0 408000 -1590.1346 -1590.1346 -6.4220622e-05 0.0011692728 -0.00042948057 -0.00093245407 -1590.1346 0 408100 -1590.1346 -1590.1346 -4.3992132e-06 2.1666665e-05 -6.2882378e-05 2.8018074e-05 -1590.1346 0 408200 -1590.1346 -1590.1346 1.9227027e-07 1.3438544e-08 1.905263e-07 3.7284596e-07 -1590.1346 0 408270 -1590.1346 -1590.1346 -4.2095357e-08 -6.8107008e-08 -2.8199116e-08 -2.9979947e-08 -1590.1346 0 Loop time of 1.88604 on 1 procs for 1077 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 = -1590.11299922 -1590.13456297 -1590.13456297 Force two-norm initial, final = 7.66081 9.37452e-11 Force max component initial, final = 6.84341 7.83184e-11 Final line search alpha, max atom move = 1 7.83184e-11 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4024 | 1.4024 | 1.4024 | 0.0 | 74.36 Neigh | 0.22344 | 0.22344 | 0.22344 | 0.0 | 11.85 Comm | 0.077537 | 0.077537 | 0.077537 | 0.0 | 4.11 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.02 Modify | 0.0013964 | 0.0013964 | 0.0013964 | 0.0 | 0.07 Other | | 0.1808 | | | 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: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 206 Dangerous builds = 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 : 408270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408270 -1589.4113 -1589.4113 3067.8477 -1847.0207 1937.7431 9112.8207 -1589.4113 0 408300 -1589.4555 -1589.4555 511.69164 33.360608 1135.6345 366.07981 -1589.4555 0 408400 -1589.4589 -1589.4589 9.5784631 -59.956977 21.420517 67.271849 -1589.4589 0 408500 -1589.459 -1589.459 19.895318 39.916261 7.8202108 11.949482 -1589.459 0 408600 -1589.459 -1589.459 -0.39339202 0.46794301 -0.33216522 -1.3159538 -1589.459 0 408700 -1589.459 -1589.459 0.16210289 0.21175793 0.12379715 0.1507536 -1589.459 0 408800 -1589.459 -1589.459 -0.59070611 -0.48409888 -0.67409323 -0.61392621 -1589.459 0 408900 -1589.459 -1589.459 0.088828537 0.050404193 0.13789655 0.078184863 -1589.459 0 409000 -1589.459 -1589.459 -0.00091407066 -0.0021401322 0.00021913412 -0.00082121387 -1589.459 0 409008 -1589.459 -1589.459 -0.040355322 -0.053893294 -0.076010537 0.0088378645 -1589.459 0 Loop time of 1.72087 on 1 procs for 738 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 = -1589.41130107 -1589.45903067 -1589.45903067 Force two-norm initial, final = 11.3434 0.000107803 Force max component initial, final = 10.4774 8.74094e-05 Final line search alpha, max atom move = 1 8.74094e-05 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1691 | 1.1691 | 1.1691 | 0.0 | 67.94 Neigh | 0.33956 | 0.33956 | 0.33956 | 0.0 | 19.73 Comm | 0.077013 | 0.077013 | 0.077013 | 0.0 | 4.48 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.02 Modify | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.07 Other | | 0.1337 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 241 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409008 -1588.8645 -1588.8645 2633.8726 611.30506 -230.95915 7521.2719 -1588.8645 0 409100 -1588.8967 -1588.8967 23.686959 60.334418 2.5400802 8.1863795 -1588.8967 0 409200 -1588.8968 -1588.8968 1.5166629 1.2339299 1.4233589 1.8926999 -1588.8968 0 409300 -1588.8968 -1588.8968 -0.39360834 -2.0689828 -1.0736005 1.9617583 -1588.8968 0 409400 -1588.8968 -1588.8968 1.6251518 1.0009113 1.493324 2.38122 -1588.8968 0 409500 -1588.8968 -1588.8968 1.0244507 2.2838907 -0.17900057 0.96846205 -1588.8968 0 409600 -1588.8968 -1588.8968 0.30375828 0.89916281 0.27424446 -0.26213244 -1588.8968 0 409700 -1588.8968 -1588.8968 0.48174239 1.1707689 0.26883416 0.00562408 -1588.8968 0 409800 -1588.8968 -1588.8968 0.26870763 0.47669795 -0.046702911 0.37612784 -1588.8968 0 409900 -1588.8968 -1588.8968 0.023675745 0.032137615 0.0066201945 0.032269427 -1588.8968 0 410000 -1588.8968 -1588.8968 0.046756718 0.1346561 -0.014144313 0.019758368 -1588.8968 0 410011 -1588.8968 -1588.8968 -0.08722938 -0.13042418 0.033437235 -0.16470119 -1588.8968 0 Loop time of 2.50936 on 1 procs for 1003 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 = -1588.86449053 -1588.89681986 -1588.89681986 Force two-norm initial, final = 9.03946 0.000251351 Force max component initial, final = 8.65008 0.000189412 Final line search alpha, max atom move = 1 0.000189412 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8875 | 1.8875 | 1.8875 | 0.0 | 75.22 Neigh | 0.24002 | 0.24002 | 0.24002 | 0.0 | 9.56 Comm | 0.094965 | 0.094965 | 0.094965 | 0.0 | 3.78 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.01 Modify | 0.0014107 | 0.0014107 | 0.0014107 | 0.0 | 0.06 Other | | 0.2851 | | | 11.36 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: 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 = 210 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 : 410011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410011 -1588.0206 -1588.0206 3762.5314 -1568.9612 1629.697 11226.858 -1588.0206 0 410100 -1588.0892 -1588.0892 129.93689 139.16758 -321.60193 572.24502 -1588.0892 0 410200 -1588.0903 -1588.0903 29.244488 48.072081 -6.1709093 45.832291 -1588.0903 0 410300 -1588.0903 -1588.0903 -31.864607 -92.859138 75.12097 -77.855652 -1588.0903 0 410400 -1588.0903 -1588.0903 0.50041328 0.78932624 0.34044124 0.37147237 -1588.0903 0 410500 -1588.0903 -1588.0903 0.6963149 0.72452963 0.30008118 1.0643339 -1588.0903 0 410600 -1588.0903 -1588.0903 -0.08518023 -0.15045329 -0.1254213 0.020333903 -1588.0903 0 410700 -1588.0903 -1588.0903 -0.0015754622 -0.001172562 0.0016541971 -0.0052080219 -1588.0903 0 410730 -1588.0903 -1588.0903 0.0039016485 0.0070150299 0.0019423049 0.0027476106 -1588.0903 0 Loop time of 2.0267 on 1 procs for 719 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 = -1588.02057362 -1588.09032236 -1588.09032236 Force two-norm initial, final = 13.7001 9.22716e-06 Force max component initial, final = 12.9152 8.07405e-06 Final line search alpha, max atom move = 1 8.07405e-06 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3399 | 1.3399 | 1.3399 | 0.0 | 66.11 Neigh | 0.36566 | 0.36566 | 0.36566 | 0.0 | 18.04 Comm | 0.10597 | 0.10597 | 0.10597 | 0.0 | 5.23 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0011783 | 0.0011783 | 0.0011783 | 0.0 | 0.06 Other | | 0.2137 | | | 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: 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 = 203 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410730 -1587.2536 -1587.2536 3745.6505 -1355.2725 1480.7112 11111.513 -1587.2536 0 410800 -1587.3183 -1587.3183 299.09605 1021.9783 -720.57925 595.88913 -1587.3183 0 410900 -1587.3192 -1587.3192 -53.167752 -68.903279 6.2266861 -96.826663 -1587.3192 0 411000 -1587.3192 -1587.3192 -7.6879361 -5.924674 -5.8983664 -11.240768 -1587.3192 0 411100 -1587.3193 -1587.3193 -0.2003755 -0.24715485 -0.72506277 0.37109113 -1587.3193 0 411200 -1587.3193 -1587.3193 -1.3167815 -0.71261939 -3.3695483 0.13182305 -1587.3193 0 411300 -1587.3193 -1587.3193 0.2140094 0.18474475 0.15706916 0.30021428 -1587.3193 0 411400 -1587.3193 -1587.3193 0.54661011 -0.0099417482 1.0641198 0.58565226 -1587.3193 0 411500 -1587.3193 -1587.3193 -0.033915536 -0.053066597 -0.045629747 -0.0030502642 -1587.3193 0 411600 -1587.3193 -1587.3193 -1.9243076e-05 -5.514857e-05 -2.5470574e-05 2.2889916e-05 -1587.3193 0 411700 -1587.3193 -1587.3193 -1.389378e-06 -1.2118912e-06 -1.1284309e-06 -1.8278118e-06 -1587.3193 0 411800 -1587.3193 -1587.3193 1.921885e-07 3.7072796e-07 2.4044565e-07 -3.4608117e-08 -1587.3193 0 411837 -1587.3193 -1587.3193 1.6613624e-07 7.1273168e-09 -4.9776885e-09 4.962591e-07 -1587.3193 0 Loop time of 2.38975 on 1 procs for 1107 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 = -1587.25357884 -1587.31925267 -1587.31925267 Force two-norm initial, final = 13.4886 6.03454e-10 Force max component initial, final = 12.7872 5.71074e-10 Final line search alpha, max atom move = 1 5.71074e-10 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7105 | 1.7105 | 1.7105 | 0.0 | 71.58 Neigh | 0.31626 | 0.31626 | 0.31626 | 0.0 | 13.23 Comm | 0.094607 | 0.094607 | 0.094607 | 0.0 | 3.96 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.02 Modify | 0.0016778 | 0.0016778 | 0.0016778 | 0.0 | 0.07 Other | | 0.2663 | | | 11.14 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: 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 = 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 : 411837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411837 -1586.5809 -1586.5809 3263.3787 -1295.7414 1250.7545 9835.1231 -1586.5809 0 411900 -1586.6319 -1586.6319 -94.62055 -288.6429 -47.475622 52.256877 -1586.6319 0 412000 -1586.6332 -1586.6332 135.33002 90.403895 116.51539 199.07078 -1586.6332 0 412100 -1586.6332 -1586.6332 -1.079237 2.0809114 0.096722185 -5.4153445 -1586.6332 0 412200 -1586.6332 -1586.6332 0.39097505 0.15557499 -0.59682066 1.6141708 -1586.6332 0 412300 -1586.6332 -1586.6332 -0.23671499 -0.13702055 -0.42726698 -0.14585743 -1586.6332 0 412400 -1586.6332 -1586.6332 -0.0066551296 0.0024342363 -0.009805354 -0.012594271 -1586.6332 0 412402 -1586.6332 -1586.6332 -0.0030621573 0.0090394672 0.021568042 -0.039793981 -1586.6332 0 Loop time of 1.37994 on 1 procs for 565 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 = -1586.58085365 -1586.6331807 -1586.6331807 Force two-norm initial, final = 11.951 5.94216e-05 Force max component initial, final = 11.3226 4.58112e-05 Final line search alpha, max atom move = 1 4.58112e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88891 | 0.88891 | 0.88891 | 0.0 | 64.42 Neigh | 0.31778 | 0.31778 | 0.31778 | 0.0 | 23.03 Comm | 0.05662 | 0.05662 | 0.05662 | 0.0 | 4.10 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.07 Other | | 0.1154 | | | 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: 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 = 199 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 : 412402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412402 -1586.0205 -1586.0205 2779.9204 -1007.2146 1036.3648 8310.611 -1586.0205 0 412500 -1586.0573 -1586.0573 -122.0803 -499.3741 -88.85513 221.98833 -1586.0573 0 412600 -1586.0579 -1586.0579 -60.871635 -22.404533 -18.50076 -141.70961 -1586.0579 0 412700 -1586.0579 -1586.0579 -13.789694 -29.697623 -3.7402606 -7.9311994 -1586.0579 0 412800 -1586.0579 -1586.0579 -1.0922582 -5.5626755 -2.3334083 4.6193092 -1586.0579 0 412900 -1586.0579 -1586.0579 -5.1753545 -6.8953961 -4.0953997 -4.5352679 -1586.0579 0 413000 -1586.0579 -1586.0579 0.10057825 0.26675391 0.11106533 -0.076084508 -1586.0579 0 413100 -1586.0579 -1586.0579 -0.091039299 -0.067030134 -0.11855359 -0.087534176 -1586.0579 0 413200 -1586.0579 -1586.0579 -0.00022160569 -0.00042482204 0.0001436341 -0.00038362914 -1586.0579 0 413300 -1586.0579 -1586.0579 -7.8652166e-08 -7.1186251e-06 3.6481747e-06 3.2344939e-06 -1586.0579 0 413387 -1586.0579 -1586.0579 -6.9964169e-08 -7.5664819e-08 -3.3531668e-08 -1.0069602e-07 -1586.0579 0 Loop time of 1.97861 on 1 procs for 985 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1586.02052817 -1586.05793205 -1586.05793205 Force two-norm initial, final = 10.0793 1.52283e-10 Force max component initial, final = 9.57082 1.15964e-10 Final line search alpha, max atom move = 1 1.15964e-10 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4224 | 1.4224 | 1.4224 | 0.0 | 71.89 Neigh | 0.27561 | 0.27561 | 0.27561 | 0.0 | 13.93 Comm | 0.084213 | 0.084213 | 0.084213 | 0.0 | 4.26 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.02 Modify | 0.0014036 | 0.0014036 | 0.0014036 | 0.0 | 0.07 Other | | 0.1947 | | | 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: 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 = 223 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 : 413387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413387 -1585.5817 -1585.5817 2154.8419 -855.82174 785.07433 6535.2731 -1585.5817 0 413400 -1585.6005 -1585.6005 227.45744 145.69316 219.24614 317.43302 -1585.6005 0 413500 -1585.6049 -1585.6049 12.083697 -29.100813 189.93813 -124.58622 -1585.6049 0 413600 -1585.6051 -1585.6051 -0.36354494 -0.30372149 2.4523862 -3.2392995 -1585.6051 0 413700 -1585.6051 -1585.6051 1.8115275 3.7691143 1.9757442 -0.31027583 -1585.6051 0 413800 -1585.6051 -1585.6051 -0.30346194 -1.9337286 1.5759609 -0.55261814 -1585.6051 0 413900 -1585.6051 -1585.6051 0.99581356 0.74040152 0.19223193 2.0548072 -1585.6051 0 414000 -1585.6051 -1585.6051 -0.023658218 0.5576135 -0.25006831 -0.37851984 -1585.6051 0 414100 -1585.6051 -1585.6051 -0.17843007 -0.13567334 -0.12256492 -0.27705194 -1585.6051 0 414200 -1585.6051 -1585.6051 -0.17152181 -0.16916342 -0.18988687 -0.15551513 -1585.6051 0 414300 -1585.6051 -1585.6051 -0.02000786 -0.026347784 -0.074063568 0.040387772 -1585.6051 0 414400 -1585.6051 -1585.6051 -0.043076542 -0.046268626 -0.052267243 -0.030693758 -1585.6051 0 414500 -1585.6051 -1585.6051 0.00022289057 0.00029377361 -0.00017194611 0.00054684422 -1585.6051 0 414600 -1585.6051 -1585.6051 1.3186705e-06 3.2714987e-06 -2.4804819e-06 3.1649946e-06 -1585.6051 0 414700 -1585.6051 -1585.6051 1.3425701e-07 4.2760165e-07 -4.1286477e-08 1.6455851e-08 -1585.6051 0 414730 -1585.6051 -1585.6051 -4.9805168e-09 -2.9068324e-08 -4.2562299e-09 1.8383003e-08 -1585.6051 0 Loop time of 3.55477 on 1 procs for 1343 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 = -1585.58171461 -1585.60506852 -1585.60506852 Force two-norm initial, final = 7.92953 5.89922e-11 Force max component initial, final = 7.52853 3.34954e-11 Final line search alpha, max atom move = 1 3.34954e-11 Iterations, force evaluations = 1343 2686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6084 | 2.6084 | 2.6084 | 0.0 | 73.38 Neigh | 0.39112 | 0.39112 | 0.39112 | 0.0 | 11.00 Comm | 0.17403 | 0.17403 | 0.17403 | 0.0 | 4.90 Output | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.01 Modify | 0.0019379 | 0.0019379 | 0.0019379 | 0.0 | 0.05 Other | | 0.3788 | | | 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: 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 = 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 : 414730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414730 -1585.2666 -1585.2666 1542.8141 -663.34831 568.04606 4723.7444 -1585.2666 0 414800 -1585.2786 -1585.2786 -22.933154 12.389632 -57.170437 -24.018658 -1585.2786 0 414900 -1585.2788 -1585.2788 -0.32664725 -10.762998 6.1017634 3.6812929 -1585.2788 0 415000 -1585.2788 -1585.2788 0.92473252 1.3607418 1.9460528 -0.53259705 -1585.2788 0 415100 -1585.2788 -1585.2788 -0.69388003 -0.58168953 -0.98527081 -0.51467976 -1585.2788 0 415152 -1585.2788 -1585.2788 0.1062573 0.081789183 0.16071898 0.076263742 -1585.2788 0 Loop time of 0.881192 on 1 procs for 422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1585.26658432 -1585.27880258 -1585.27880258 Force two-norm initial, final = 5.73447 0.000256798 Force max component initial, final = 5.44298 0.000185219 Final line search alpha, max atom move = 1 0.000185219 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57952 | 0.57952 | 0.57952 | 0.0 | 65.77 Neigh | 0.18401 | 0.18401 | 0.18401 | 0.0 | 20.88 Comm | 0.039258 | 0.039258 | 0.039258 | 0.0 | 4.46 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.08 Other | | 0.07757 | | | 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: 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 = 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 : 415152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415152 -1585.0766 -1585.0766 996.25713 -318.26535 346.75007 2960.2867 -1585.0766 0 415200 -1585.081 -1585.081 -194.74607 -311.69014 -168.62542 -103.92265 -1585.081 0 415300 -1585.0812 -1585.0812 8.2906698 4.3205825 -2.6668613 23.218288 -1585.0812 0 415400 -1585.0812 -1585.0812 -2.8231633 -24.40537 9.7818809 6.1539991 -1585.0812 0 415500 -1585.0812 -1585.0812 -1.561227 -0.88785838 -1.7394343 -2.0563884 -1585.0812 0 415600 -1585.0812 -1585.0812 0.16614354 0.33292385 -0.10496363 0.27047039 -1585.0812 0 415700 -1585.0812 -1585.0812 0.022804166 0.054833717 0.02122598 -0.0076471988 -1585.0812 0 415800 -1585.0812 -1585.0812 0.020048901 0.059562843 0.052859576 -0.052275716 -1585.0812 0 415900 -1585.0812 -1585.0812 0.00050242632 0.0088126157 -0.00018433816 -0.0071209986 -1585.0812 0 416000 -1585.0812 -1585.0812 0.00016643386 -0.00039442978 -0.0035983974 0.0044921287 -1585.0812 0 416100 -1585.0812 -1585.0812 0.00060089556 0.0052080652 -0.0019685936 -0.001436785 -1585.0812 0 416200 -1585.0812 -1585.0812 0.00023082152 0.00039279439 0.00011431832 0.00018535186 -1585.0812 0 416300 -1585.0812 -1585.0812 -2.7133204e-08 -5.4242377e-08 -5.0396037e-08 2.3238801e-08 -1585.0812 0 416395 -1585.0812 -1585.0812 2.5156056e-08 -1.0110895e-08 4.7209702e-08 3.8369361e-08 -1585.0812 0 Loop time of 2.49041 on 1 procs for 1243 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 = -1585.07657109 -1585.08120111 -1585.08120111 Force two-norm initial, final = 3.57101 1.18907e-10 Force max component initial, final = 3.41161 5.44131e-11 Final line search alpha, max atom move = 1 5.44131e-11 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.942 | 1.942 | 1.942 | 0.0 | 77.98 Neigh | 0.19175 | 0.19175 | 0.19175 | 0.0 | 7.70 Comm | 0.11324 | 0.11324 | 0.11324 | 0.0 | 4.55 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.01 Modify | 0.0017047 | 0.0017047 | 0.0017047 | 0.0 | 0.07 Other | | 0.2414 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 170 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 : 416395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416395 -1585.0113 -1585.0113 336.60441 -136.60054 139.55307 1006.8607 -1585.0113 0 416400 -1585.0116 -1585.0116 -919.95263 -1011.8069 -698.4493 -1049.6017 -1585.0116 0 416500 -1585.0119 -1585.0119 9.8655558 12.917202 8.9373628 7.7421029 -1585.0119 0 416600 -1585.0119 -1585.0119 -0.28321533 -0.23162026 -0.11212076 -0.50590498 -1585.0119 0 416700 -1585.0119 -1585.0119 -0.94209708 -1.0134962 0.41288688 -2.2256819 -1585.0119 0 416800 -1585.0119 -1585.0119 0.25598994 0.16984921 0.29080626 0.30731434 -1585.0119 0 416838 -1585.0119 -1585.0119 -0.23690623 -0.30604246 -0.13264235 -0.27203387 -1585.0119 0 Loop time of 0.96295 on 1 procs for 443 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 = -1585.01129264 -1585.01186547 -1585.01186547 Force two-norm initial, final = 1.22389 0.000499221 Force max component initial, final = 1.1605 0.000352758 Final line search alpha, max atom move = 1 0.000352758 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7491 | 0.7491 | 0.7491 | 0.0 | 77.79 Neigh | 0.095737 | 0.095737 | 0.095737 | 0.0 | 9.94 Comm | 0.036462 | 0.036462 | 0.036462 | 0.0 | 3.79 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.06 Other | | 0.08088 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 416838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416838 -1585.0699 -1585.0699 -319.19043 79.575616 -139.85369 -897.29322 -1585.0699 0 416900 -1585.0703 -1585.0703 -29.835564 2.7239 -114.14827 21.917679 -1585.0703 0 417000 -1585.0703 -1585.0703 -14.307821 -18.129585 -20.754689 -4.0391901 -1585.0703 0 417100 -1585.0703 -1585.0703 -0.074601088 -0.16133149 -0.32123601 0.25876424 -1585.0703 0 417200 -1585.0703 -1585.0703 0.0069019242 -0.041470391 0.039952924 0.02222324 -1585.0703 0 417289 -1585.0703 -1585.0703 -0.081532189 -0.11312199 -0.082521373 -0.048953204 -1585.0703 0 Loop time of 1.12836 on 1 procs for 451 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 = -1585.06991709 -1585.07031948 -1585.07031948 Force two-norm initial, final = 1.08136 0.000171278 Force max component initial, final = 1.03425 0.000130383 Final line search alpha, max atom move = 1 0.000130383 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76048 | 0.76048 | 0.76048 | 0.0 | 67.40 Neigh | 0.21002 | 0.21002 | 0.21002 | 0.0 | 18.61 Comm | 0.037068 | 0.037068 | 0.037068 | 0.0 | 3.29 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.06 Other | | 0.12 | | | 10.63 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: 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 = 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 : 417289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417289 -1585.2529 -1585.2529 -858.26859 376.94925 -306.94266 -2644.8124 -1585.2529 0 417300 -1585.2561 -1585.2561 144.75565 378.39631 199.4989 -143.62827 -1585.2561 0 417400 -1585.2568 -1585.2568 -155.65786 -356.06182 -187.20455 76.292799 -1585.2568 0 417500 -1585.2568 -1585.2568 1.8051497 7.4306228 -5.6548198 3.6396461 -1585.2568 0 417600 -1585.2568 -1585.2568 0.49766549 0.74633866 0.28745356 0.45920424 -1585.2568 0 417700 -1585.2568 -1585.2568 1.4233711 1.2444369 0.30606502 2.7196114 -1585.2568 0 417800 -1585.2568 -1585.2568 0.14445427 0.57080364 -0.19233228 0.054891434 -1585.2568 0 417900 -1585.2568 -1585.2568 -0.06180087 -0.053934799 -0.074137911 -0.057329898 -1585.2568 0 418000 -1585.2568 -1585.2568 0.0032034549 0.0031611533 0.0035119591 0.0029372524 -1585.2568 0 418100 -1585.2568 -1585.2568 2.7287356e-05 3.261467e-05 1.7933076e-05 3.1314323e-05 -1585.2568 0 418200 -1585.2568 -1585.2568 -2.9012019e-07 -1.0565665e-08 3.1667148e-08 -8.9146206e-07 -1585.2568 0 418260 -1585.2568 -1585.2568 2.547597e-08 1.9728013e-08 2.6591103e-08 3.0108793e-08 -1585.2568 0 Loop time of 2.01799 on 1 procs for 971 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 = -1585.25289371 -1585.2567827 -1585.2567827 Force two-norm initial, final = 3.20268 7.45432e-11 Force max component initial, final = 3.0484 3.47034e-11 Final line search alpha, max atom move = 1 3.47034e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5345 | 1.5345 | 1.5345 | 0.0 | 76.04 Neigh | 0.17352 | 0.17352 | 0.17352 | 0.0 | 8.60 Comm | 0.083477 | 0.083477 | 0.083477 | 0.0 | 4.14 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.02 Modify | 0.001395 | 0.001395 | 0.001395 | 0.0 | 0.07 Other | | 0.2248 | | | 11.14 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: 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 = 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 : 418260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418260 -1585.5605 -1585.5605 -1378.5695 577.62279 -489.58248 -4223.7489 -1585.5605 0 418300 -1585.5706 -1585.5706 -257.90477 -217.06401 -246.57109 -310.07921 -1585.5706 0 418400 -1585.5712 -1585.5712 -2.4425206 -13.83169 2.4239816 4.0801463 -1585.5712 0 418500 -1585.5712 -1585.5712 -0.76987552 -1.1800517 -0.56216078 -0.56741411 -1585.5712 0 418600 -1585.5712 -1585.5712 0.59510856 0.94838038 -0.14633027 0.98327556 -1585.5712 0 418700 -1585.5712 -1585.5712 0.34612748 0.10091096 -0.030755974 0.96822745 -1585.5712 0 418800 -1585.5712 -1585.5712 0.64666783 0.95868604 0.57803177 0.40328569 -1585.5712 0 418900 -1585.5712 -1585.5712 -0.089985028 -0.097031594 -0.00063497749 -0.17228851 -1585.5712 0 418939 -1585.5712 -1585.5712 -0.10165035 -0.19908286 -0.16005306 0.054184881 -1585.5712 0 Loop time of 1.40932 on 1 procs for 679 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 = -1585.56048585 -1585.57120418 -1585.57120418 Force two-norm initial, final = 5.12377 0.000419274 Force max component initial, final = 4.86777 0.000229395 Final line search alpha, max atom move = 1 0.000229395 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98698 | 0.98698 | 0.98698 | 0.0 | 70.03 Neigh | 0.2379 | 0.2379 | 0.2379 | 0.0 | 16.88 Comm | 0.059031 | 0.059031 | 0.059031 | 0.0 | 4.19 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.02 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.08 Other | | 0.124 | | | 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: 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 = 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 : 418939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418939 -1585.9914 -1585.9914 -1939.44 708.50287 -699.44465 -5827.3784 -1585.9914 0 419000 -1586.0115 -1586.0115 -159.81047 156.27671 -749.54809 113.83996 -1586.0115 0 419100 -1586.0122 -1586.0122 -17.618976 -1.7625206 -20.252049 -30.842357 -1586.0122 0 419200 -1586.0122 -1586.0122 -0.26983206 -1.3421813 -0.8210277 1.3537128 -1586.0122 0 419300 -1586.0122 -1586.0122 -2.8329438 -0.86341137 -1.7741611 -5.8612588 -1586.0122 0 419400 -1586.0122 -1586.0122 0.54486873 -0.93312561 1.8028871 0.76484474 -1586.0122 0 419500 -1586.0122 -1586.0122 0.019222392 -0.029505462 0.06643065 0.020741987 -1586.0122 0 419520 -1586.0122 -1586.0122 0.018278893 0.020097315 -0.0098566171 0.044595981 -1586.0122 0 Loop time of 1.20607 on 1 procs for 581 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1585.99141405 -1586.01221076 -1586.01221076 Force two-norm initial, final = 7.06005 7.11889e-05 Force max component initial, final = 6.71479 5.13877e-05 Final line search alpha, max atom move = 1 5.13877e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82585 | 0.82585 | 0.82585 | 0.0 | 68.47 Neigh | 0.2176 | 0.2176 | 0.2176 | 0.0 | 18.04 Comm | 0.052051 | 0.052051 | 0.052051 | 0.0 | 4.32 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.08 Other | | 0.1095 | | | 9.08 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 = 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 : 419520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419520 -1586.5436 -1586.5436 -2384.7517 910.47136 -843.24633 -7221.4802 -1586.5436 0 419600 -1586.5759 -1586.5759 19.390293 -22.36402 -74.161333 154.69623 -1586.5759 0 419700 -1586.5766 -1586.5766 55.736054 68.719474 99.530921 -1.042232 -1586.5766 0 419800 -1586.5766 -1586.5766 -2.552248 -10.498583 -6.072214 8.9140532 -1586.5766 0 419900 -1586.5766 -1586.5766 -2.7623028 -6.4622286 -0.2010016 -1.6236783 -1586.5766 0 420000 -1586.5766 -1586.5766 -0.070605982 -0.89230653 0.85359414 -0.17310556 -1586.5766 0 420100 -1586.5766 -1586.5766 -0.0080648193 -0.067133211 0.28769202 -0.24475327 -1586.5766 0 420200 -1586.5766 -1586.5766 -0.050886217 -0.073067856 0.026617063 -0.10620786 -1586.5766 0 420300 -1586.5766 -1586.5766 0.002473912 -0.022095437 -0.0094714187 0.038988592 -1586.5766 0 420400 -1586.5766 -1586.5766 0.00026607236 0.0014643088 0.00081157953 -0.0014776712 -1586.5766 0 420470 -1586.5766 -1586.5766 1.0312779e-06 8.4543503e-06 -4.6244539e-07 -4.8980711e-06 -1586.5766 0 Loop time of 3.1666 on 1 procs for 950 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 = -1586.5436003 -1586.57659517 -1586.57659517 Force two-norm initial, final = 8.75699 1.76688e-08 Force max component initial, final = 8.31924 9.73621e-09 Final line search alpha, max atom move = 1 9.73621e-09 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3733 | 2.3733 | 2.3733 | 0.0 | 74.95 Neigh | 0.3337 | 0.3337 | 0.3337 | 0.0 | 10.54 Comm | 0.14247 | 0.14247 | 0.14247 | 0.0 | 4.50 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.01 Modify | 0.0013754 | 0.0013754 | 0.0013754 | 0.0 | 0.04 Other | | 0.3154 | | | 9.96 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 = 238 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 : 420470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420470 -1587.2072 -1587.2072 -2775.5401 1120.0285 -988.02641 -8458.6223 -1587.2072 0 420500 -1587.2491 -1587.2491 -69.514161 1092.3261 -696.52224 -604.34633 -1587.2491 0 420600 -1587.2533 -1587.2533 -23.005699 -50.941289 124.89619 -142.97199 -1587.2533 0 420700 -1587.2534 -1587.2534 12.445525 -1.4376547 29.923415 8.8508159 -1587.2534 0 420800 -1587.2534 -1587.2534 4.9081328 4.5263262 6.1063237 4.0917484 -1587.2534 0 420900 -1587.2534 -1587.2534 -3.9171057 -2.9695562 -5.9428677 -2.838893 -1587.2534 0 421000 -1587.2534 -1587.2534 -0.16637449 0.54111592 0.080785934 -1.1210253 -1587.2534 0 421100 -1587.2534 -1587.2534 0.00080229528 -0.0023786879 0.0022437467 0.0025418271 -1587.2534 0 421138 -1587.2534 -1587.2534 0.00078150812 0.00064953729 0.0018364097 -0.00014142259 -1587.2534 0 Loop time of 1.65067 on 1 procs for 668 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 = -1587.20721427 -1587.25340291 -1587.25340291 Force two-norm initial, final = 10.2666 2.6462e-06 Force max component initial, final = 9.74161 2.11433e-06 Final line search alpha, max atom move = 1 2.11433e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0704 | 1.0704 | 1.0704 | 0.0 | 64.85 Neigh | 0.4027 | 0.4027 | 0.4027 | 0.0 | 24.40 Comm | 0.060598 | 0.060598 | 0.060598 | 0.0 | 3.67 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.02 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.06 Other | | 0.1157 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 421138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421138 -1587.9604 -1587.9604 -3164.7122 1188.3918 -1234.8831 -9447.6454 -1587.9604 0 421200 -1588.0164 -1588.0164 -54.714051 -108.35491 -20.953668 -34.833573 -1588.0164 0 421300 -1588.0186 -1588.0186 -17.582765 -53.998667 -32.554302 33.804674 -1588.0186 0 421400 -1588.0186 -1588.0186 8.5848649 14.073788 30.841794 -19.160987 -1588.0186 0 421500 -1588.0186 -1588.0186 1.653283 9.4890037 -1.8491804 -2.6799743 -1588.0186 0 421600 -1588.0186 -1588.0186 0.034805473 1.4053512 -0.30918926 -0.99174551 -1588.0186 0 421700 -1588.0186 -1588.0186 -0.069414688 -0.088849571 -0.14188105 0.02248656 -1588.0186 0 421800 -1588.0186 -1588.0186 0.0020993814 0.00063243993 0.0039793993 0.0016863049 -1588.0186 0 421900 -1588.0186 -1588.0186 -3.4860105e-06 0.00015748118 -0.00015883138 -9.1078368e-06 -1588.0186 0 421933 -1588.0186 -1588.0186 1.7805895e-07 -7.5902877e-07 1.8171522e-06 -5.2394657e-07 -1588.0186 0 Loop time of 1.97553 on 1 procs for 795 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 = -1587.96041549 -1588.01857854 -1588.01857854 Force two-norm initial, final = 11.4721 2.35304e-09 Force max component initial, final = 10.877 2.09141e-09 Final line search alpha, max atom move = 1 2.09141e-09 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3015 | 1.3015 | 1.3015 | 0.0 | 65.88 Neigh | 0.41223 | 0.41223 | 0.41223 | 0.0 | 20.87 Comm | 0.084207 | 0.084207 | 0.084207 | 0.0 | 4.26 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.02 Modify | 0.0012391 | 0.0012391 | 0.0012391 | 0.0 | 0.06 Other | | 0.176 | | | 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: 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 = 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 : 421933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421933 -1588.7626 -1588.7626 -3300.947 1248.9156 -1388.5702 -9763.1864 -1588.7626 0 422000 -1588.8244 -1588.8244 -77.659155 71.650463 228.22112 -532.84904 -1588.8244 0 422100 -1588.8258 -1588.8258 5.0998843 -7.9679369 5.3319616 17.935628 -1588.8258 0 422200 -1588.8258 -1588.8258 -5.6728104 -7.1047492 -8.1633713 -1.7503107 -1588.8258 0 422300 -1588.8258 -1588.8258 13.540118 27.464328 9.6019086 3.5541167 -1588.8258 0 422400 -1588.8258 -1588.8258 0.49429554 0.26242893 1.4693661 -0.24890842 -1588.8258 0 422500 -1588.8258 -1588.8258 0.47406956 0.59026305 0.67364387 0.15830176 -1588.8258 0 422565 -1588.8258 -1588.8258 -0.071500012 -0.12709709 -0.23937423 0.15197128 -1588.8258 0 Loop time of 1.45336 on 1 procs for 632 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 = -1588.76263439 -1588.82584544 -1588.82584544 Force two-norm initial, final = 11.8799 0.000449633 Force max component initial, final = 11.2361 0.000275403 Final line search alpha, max atom move = 1 0.000275403 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97161 | 0.97161 | 0.97161 | 0.0 | 66.85 Neigh | 0.28854 | 0.28854 | 0.28854 | 0.0 | 19.85 Comm | 0.058863 | 0.058863 | 0.058863 | 0.0 | 4.05 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.06 Other | | 0.1332 | | | 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: 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 = 230 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422565 -1589.5368 -1589.5368 -3085.3761 1308.4568 -1427.3977 -9137.1875 -1589.5368 0 422600 -1589.5899 -1589.5899 188.7559 136.10542 -121.3167 551.47898 -1589.5899 0 422700 -1589.5931 -1589.5931 5.7159096 7.429192 -8.8697768 18.588314 -1589.5931 0 422800 -1589.5933 -1589.5933 -3.5046645 -2.9977687 -4.0604146 -3.4558103 -1589.5933 0 422900 -1589.5933 -1589.5933 -8.9261761 -18.716387 -23.373629 15.311488 -1589.5933 0 423000 -1589.5933 -1589.5933 1.9709079 1.6384785 2.7459902 1.5282549 -1589.5933 0 423100 -1589.5933 -1589.5933 0.038654288 -0.033844542 -0.34595326 0.49576067 -1589.5933 0 423102 -1589.5933 -1589.5933 -0.29059448 -0.38709487 0.10479081 -0.58947939 -1589.5933 0 Loop time of 1.24382 on 1 procs for 537 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 = -1589.5368483 -1589.59329123 -1589.59329123 Force two-norm initial, final = 11.1679 0.000894759 Force max component initial, final = 10.5117 0.000678199 Final line search alpha, max atom move = 1 0.000678199 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74164 | 0.74164 | 0.74164 | 0.0 | 59.63 Neigh | 0.33232 | 0.33232 | 0.33232 | 0.0 | 26.72 Comm | 0.05399 | 0.05399 | 0.05399 | 0.0 | 4.34 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.07 Other | | 0.1149 | | | 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: 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 = 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 : 423102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423102 -1590.1667 -1590.1667 -2535.4135 1209.8929 -1419.4607 -7396.6725 -1590.1667 0 423200 -1590.2025 -1590.2025 15.631615 1.5496087 36.882396 8.4628413 -1590.2025 0 423300 -1590.2028 -1590.2028 1.1690238 -31.522187 8.8296007 26.199658 -1590.2028 0 423400 -1590.2028 -1590.2028 1.6777201 2.5167943 0.20670939 2.3096567 -1590.2028 0 423500 -1590.2028 -1590.2028 0.16079103 0.25381224 0.52005299 -0.29149214 -1590.2028 0 423600 -1590.2028 -1590.2028 0.29831208 0.45682315 -0.16405695 0.60217003 -1590.2028 0 423700 -1590.2028 -1590.2028 0.00077726143 -0.0075136523 0.013083043 -0.0032376067 -1590.2028 0 423800 -1590.2028 -1590.2028 0.00084215286 0.0011784093 0.0010522545 0.0002957948 -1590.2028 0 423900 -1590.2028 -1590.2028 -8.0924792e-06 -9.8950136e-06 -6.8072499e-06 -7.575174e-06 -1590.2028 0 424000 -1590.2028 -1590.2028 3.040552e-07 -4.6761323e-08 4.2135315e-07 5.3757378e-07 -1590.2028 0 424013 -1590.2028 -1590.2028 -7.2414539e-08 -4.3459216e-08 -6.4975689e-08 -1.0880871e-07 -1590.2028 0 Loop time of 2.70428 on 1 procs for 911 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 = -1590.16665455 -1590.20282988 -1590.20282988 Force two-norm initial, final = 9.10869 2.78129e-10 Force max component initial, final = 8.50639 1.25141e-10 Final line search alpha, max atom move = 1 1.25141e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9787 | 1.9787 | 1.9787 | 0.0 | 73.17 Neigh | 0.32531 | 0.32531 | 0.32531 | 0.0 | 12.03 Comm | 0.14166 | 0.14166 | 0.14166 | 0.0 | 5.24 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.01 Modify | 0.0015976 | 0.0015976 | 0.0015976 | 0.0 | 0.06 Other | | 0.2567 | | | 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 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 : 424013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424013 -1590.5059 -1590.5059 -1300.2927 1125.8961 -1191.7468 -3835.0276 -1590.5059 0 424100 -1590.5157 -1590.5157 -38.411599 -46.668303 -30.511071 -38.055423 -1590.5157 0 424200 -1590.5158 -1590.5158 5.9385329 10.420708 -5.2488047 12.643696 -1590.5158 0 424300 -1590.5158 -1590.5158 -9.108323 -1.7408287 -9.913026 -15.671114 -1590.5158 0 424400 -1590.5158 -1590.5158 0.035612142 -0.11369022 -0.048927033 0.26945368 -1590.5158 0 424443 -1590.5158 -1590.5158 0.36207434 0.33190696 0.37192699 0.38238906 -1590.5158 0 Loop time of 1.68416 on 1 procs for 430 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 = -1590.50591528 -1590.51580004 -1590.51580004 Force two-norm initial, final = 4.96889 0.000745729 Force max component initial, final = 4.4092 0.000439657 Final line search alpha, max atom move = 1 0.000439657 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2492 | 1.2492 | 1.2492 | 0.0 | 74.17 Neigh | 0.29257 | 0.29257 | 0.29257 | 0.0 | 17.37 Comm | 0.035833 | 0.035833 | 0.035833 | 0.0 | 2.13 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.016194 | 0.016194 | 0.016194 | 0.0 | 0.96 Other | | 0.09027 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 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 : 424443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424443 -1590.43 -1590.43 419.49552 951.23629 -738.77177 1046.022 -1590.43 0 424500 -1590.4307 -1590.4307 -136.6358 -177.34936 -120.2381 -112.31995 -1590.4307 0 424600 -1590.4307 -1590.4307 8.4151942 11.003778 -0.35937377 14.601178 -1590.4307 0 424700 -1590.4307 -1590.4307 -0.030393067 0.4798118 0.10831814 -0.67930915 -1590.4307 0 424800 -1590.4307 -1590.4307 -0.0086709663 -0.025809174 -0.030333195 0.03012947 -1590.4307 0 424900 -1590.4307 -1590.4307 0.0083172902 0.040861308 0.0042958426 -0.02020528 -1590.4307 0 425000 -1590.4307 -1590.4307 0.00072342907 0.0023438969 0.0010878826 -0.0012614922 -1590.4307 0 425100 -1590.4307 -1590.4307 0.00024666942 0.00023413425 6.8964969e-05 0.00043690904 -1590.4307 0 425200 -1590.4307 -1590.4307 -3.4387242e-06 4.1013473e-06 -6.7922632e-06 -7.6252566e-06 -1590.4307 0 425253 -1590.4307 -1590.4307 3.4178343e-07 5.0642567e-07 1.775218e-07 3.4140283e-07 -1590.4307 0 Loop time of 1.71003 on 1 procs for 810 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 = -1590.42999843 -1590.43068968 -1590.43068968 Force two-norm initial, final = 1.86521 7.49441e-10 Force max component initial, final = 1.20247 5.82164e-10 Final line search alpha, max atom move = 1 5.82164e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3579 | 1.3579 | 1.3579 | 0.0 | 79.41 Neigh | 0.12773 | 0.12773 | 0.12773 | 0.0 | 7.47 Comm | 0.059944 | 0.059944 | 0.059944 | 0.0 | 3.51 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.0012064 | 0.0012064 | 0.0012064 | 0.0 | 0.07 Other | | 0.163 | | | 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: 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 = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425253 -1589.919 -1589.919 2195.1395 556.69401 -260.31755 6289.0422 -1589.919 0 425300 -1589.9414 -1589.9414 -65.86394 688.35303 -186.94798 -698.99687 -1589.9414 0 425400 -1589.9427 -1589.9427 26.088096 15.495724 25.380977 37.387587 -1589.9427 0 425500 -1589.9427 -1589.9427 -6.6288203 -7.0718003 2.3539943 -15.168655 -1589.9427 0 425600 -1589.9427 -1589.9427 -0.75556035 -0.29471938 -1.3446316 -0.62733013 -1589.9427 0 425615 -1589.9427 -1589.9427 0.0059539197 -0.0077515892 -0.033082756 0.058696104 -1589.9427 0 Loop time of 0.906992 on 1 procs for 362 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 = -1589.9190109 -1589.94267576 -1589.94267576 Force two-norm initial, final = 7.57247 0.000179268 Force max component initial, final = 7.22996 6.74743e-05 Final line search alpha, max atom move = 1 6.74743e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59552 | 0.59552 | 0.59552 | 0.0 | 65.66 Neigh | 0.20702 | 0.20702 | 0.20702 | 0.0 | 22.82 Comm | 0.035283 | 0.035283 | 0.035283 | 0.0 | 3.89 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.06 Other | | 0.0685 | | | 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: 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 = 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 : 425615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425615 -1589.0845 -1589.0845 3681.1279 137.55673 210.0026 10695.824 -1589.0845 0 425700 -1589.1497 -1589.1497 -429.61271 -28.341782 -816.16961 -444.32673 -1589.1497 0 425800 -1589.1501 -1589.1501 -12.123997 -3.0388537 -34.620831 1.2876929 -1589.1501 0 425900 -1589.1501 -1589.1501 0.84709849 3.4411985 -2.6915865 1.7916835 -1589.1501 0 426000 -1589.1501 -1589.1501 -0.48815876 -0.20520495 -1.1886473 -0.070624039 -1589.1501 0 426100 -1589.1501 -1589.1501 -0.78219587 -0.034470044 -0.71428911 -1.5978285 -1589.1501 0 426200 -1589.1501 -1589.1501 -0.38453055 -0.085486691 -0.94474334 -0.12336162 -1589.1501 0 426300 -1589.1501 -1589.1501 -0.89720555 -0.63753348 -1.591101 -0.46298211 -1589.1501 0 426400 -1589.1501 -1589.1501 -0.085591334 0.015501007 -0.1150954 -0.15717961 -1589.1501 0 426500 -1589.1501 -1589.1501 -0.0071967392 -0.0070391421 -0.010312258 -0.0042388171 -1589.1501 0 426600 -1589.1501 -1589.1501 -0.0074520743 -0.01018378 -0.0035560899 -0.008616353 -1589.1501 0 426700 -1589.1501 -1589.1501 -0.00051075125 -0.00063924809 -0.00039353524 -0.00049947042 -1589.1501 0 426800 -1589.1501 -1589.1501 -9.4778497e-08 -2.8291503e-07 4.1497249e-07 -4.1639295e-07 -1589.1501 0 426821 -1589.1501 -1589.1501 7.7628583e-08 1.9877411e-07 -5.6699009e-08 9.0810648e-08 -1589.1501 0 Loop time of 2.73869 on 1 procs for 1206 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.08450785 -1589.1500709 -1589.1500709 Force two-norm initial, final = 12.8248 2.74535e-10 Force max component initial, final = 12.2986 2.28666e-10 Final line search alpha, max atom move = 1 2.28666e-10 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9129 | 1.9129 | 1.9129 | 0.0 | 69.85 Neigh | 0.40967 | 0.40967 | 0.40967 | 0.0 | 14.96 Comm | 0.147 | 0.147 | 0.147 | 0.0 | 5.37 Output | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.01 Modify | 0.0017643 | 0.0017643 | 0.0017643 | 0.0 | 0.06 Other | | 0.267 | | | 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: 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 = 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 : 426821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426821 -1588.0968 -1588.0968 4494.4099 -400.49873 496.4254 13387.303 -1588.0968 0 426900 -1588.1939 -1588.1939 35.666801 45.072663 -142.59384 204.52158 -1588.1939 0 427000 -1588.1948 -1588.1948 -16.921056 -10.306116 -17.641647 -22.815406 -1588.1948 0 427100 -1588.1949 -1588.1949 4.8817845 8.4302578 2.1991968 4.015899 -1588.1949 0 427200 -1588.1949 -1588.1949 -0.34220891 -1.5709384 0.12902893 0.4152827 -1588.1949 0 427300 -1588.1949 -1588.1949 0.42678546 -0.12870693 0.39537674 1.0136866 -1588.1949 0 427400 -1588.1949 -1588.1949 -0.083118847 -0.47075032 0.16743062 0.053963153 -1588.1949 0 427500 -1588.1949 -1588.1949 -0.0092392213 -0.030008707 -0.025853184 0.028144227 -1588.1949 0 427600 -1588.1949 -1588.1949 -0.00024334686 0.0012282191 -0.0064260399 0.0044677802 -1588.1949 0 427700 -1588.1949 -1588.1949 2.6933093e-05 2.2694783e-05 2.5078781e-05 3.3025715e-05 -1588.1949 0 427765 -1588.1949 -1588.1949 -1.0777208e-06 -4.7141963e-07 -1.0638721e-06 -1.6978705e-06 -1588.1949 0 Loop time of 2.48545 on 1 procs for 944 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 = -1588.09680141 -1588.19485195 -1588.19485195 Force two-norm initial, final = 16.0584 2.77753e-09 Force max component initial, final = 15.3989 1.95284e-09 Final line search alpha, max atom move = 1 1.95284e-09 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8644 | 1.8644 | 1.8644 | 0.0 | 75.01 Neigh | 0.28967 | 0.28967 | 0.28967 | 0.0 | 11.65 Comm | 0.11862 | 0.11862 | 0.11862 | 0.0 | 4.77 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.01 Modify | 0.0013752 | 0.0013752 | 0.0013752 | 0.0 | 0.06 Other | | 0.2111 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 427765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427765 -1587.0902 -1587.0902 4853.0913 -581.7411 657.83592 14483.179 -1587.0902 0 427800 -1587.1924 -1587.1924 -1721.9412 -1118.5171 -2443.398 -1603.9086 -1587.1924 0 427900 -1587.2003 -1587.2003 -17.699941 -10.615568 -3.7319309 -38.752326 -1587.2003 0 428000 -1587.2006 -1587.2006 -47.805488 2.0555325 -66.847661 -78.624335 -1587.2006 0 428100 -1587.2006 -1587.2006 1.218174 0.11838607 10.257463 -6.7213276 -1587.2006 0 428200 -1587.2006 -1587.2006 -0.55109485 -0.59238469 -0.071518729 -0.98938113 -1587.2006 0 428300 -1587.2006 -1587.2006 0.49487143 0.04266332 0.91300574 0.52894522 -1587.2006 0 428400 -1587.2006 -1587.2006 -0.31330897 -0.91190845 0.49469418 -0.52271265 -1587.2006 0 428500 -1587.2006 -1587.2006 -0.091778484 -0.06490619 -0.050318353 -0.16011091 -1587.2006 0 428600 -1587.2006 -1587.2006 0.016365606 0.0071409946 0.021164318 0.020791507 -1587.2006 0 428611 -1587.2006 -1587.2006 0.0023384053 -0.049195147 0.036001485 0.020208879 -1587.2006 0 Loop time of 2.08922 on 1 procs for 846 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 = -1587.09021127 -1587.20059058 -1587.20059058 Force two-norm initial, final = 17.3655 8.27173e-05 Force max component initial, final = 16.6667 5.66461e-05 Final line search alpha, max atom move = 1 5.66461e-05 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.526 | 1.526 | 1.526 | 0.0 | 73.04 Neigh | 0.31619 | 0.31619 | 0.31619 | 0.0 | 15.13 Comm | 0.080789 | 0.080789 | 0.080789 | 0.0 | 3.87 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.02 Modify | 0.0012784 | 0.0012784 | 0.0012784 | 0.0 | 0.06 Other | | 0.1646 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 201 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 : 428611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428611 -1586.1472 -1586.1472 4636.2785 -855.80679 682.00969 14082.633 -1586.1472 0 428700 -1586.2488 -1586.2488 -330.76912 193.77838 -901.62516 -284.4606 -1586.2488 0 428800 -1586.2504 -1586.2504 59.350509 14.985941 -4.5305852 167.59617 -1586.2504 0 428900 -1586.2505 -1586.2505 2.1765827 -16.090898 12.500775 10.119871 -1586.2505 0 429000 -1586.2505 -1586.2505 0.64742186 -0.67406111 1.7847675 0.83155922 -1586.2505 0 429100 -1586.2505 -1586.2505 1.7945247 1.9356239 -0.43931594 3.8872661 -1586.2505 0 429200 -1586.2505 -1586.2505 -0.085411214 -0.077766174 -0.027087227 -0.15138024 -1586.2505 0 429300 -1586.2505 -1586.2505 -0.2180561 -0.27590292 -0.1900597 -0.18820569 -1586.2505 0 429400 -1586.2505 -1586.2505 0.035509556 -0.095846204 0.087726085 0.11464879 -1586.2505 0 429472 -1586.2505 -1586.2505 -0.0003344743 -5.6048243e-05 -0.0091025722 0.0081551976 -1586.2505 0 Loop time of 2.24343 on 1 procs for 861 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 = -1586.14724307 -1586.25053606 -1586.25053606 Force two-norm initial, final = 16.899 2.0181e-05 Force max component initial, final = 16.2136 1.04843e-05 Final line search alpha, max atom move = 1 1.04843e-05 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5006 | 1.5006 | 1.5006 | 0.0 | 66.89 Neigh | 0.46068 | 0.46068 | 0.46068 | 0.0 | 20.53 Comm | 0.087912 | 0.087912 | 0.087912 | 0.0 | 3.92 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 0.06 Other | | 0.1927 | | | 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: 59575 ave 59575 max 59575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59575 Ave neighs/atom = 513.578 Neighbor list builds = 265 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429472 -1585.308 -1585.308 4245.2883 -938.53868 624.02667 13050.377 -1585.308 0 429500 -1585.3885 -1585.3885 1113.9585 3801.1662 1292.4048 -1751.6954 -1585.3885 0 429600 -1585.3947 -1585.3947 -8.6365279 -8.8990446 -35.493229 18.48269 -1585.3947 0 429700 -1585.3948 -1585.3948 -22.059051 -94.687452 9.4422033 19.068095 -1585.3948 0 429800 -1585.3948 -1585.3948 6.5457716 -0.46495956 0.10063916 20.001635 -1585.3948 0 429900 -1585.3948 -1585.3948 7.5952036 -5.0979567 19.200577 8.6829904 -1585.3948 0 430000 -1585.3948 -1585.3948 -0.16288032 -1.5887855 0.78974355 0.31040099 -1585.3948 0 430100 -1585.3948 -1585.3948 0.018112339 -0.25089728 -0.075325765 0.38056006 -1585.3948 0 430200 -1585.3948 -1585.3948 0.072950802 0.12098116 0.056309247 0.041561998 -1585.3948 0 430300 -1585.3948 -1585.3948 -7.5398075e-05 -0.00058634589 0.0031333104 -0.0027731588 -1585.3948 0 430375 -1585.3948 -1585.3948 0.00024392535 0.00023459742 0.0002080597 0.00028911891 -1585.3948 0 Loop time of 1.92114 on 1 procs for 903 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 = -1585.30800291 -1585.39482459 -1585.39482459 Force two-norm initial, final = 15.6517 5.48648e-07 Force max component initial, final = 15.0323 3.33017e-07 Final line search alpha, max atom move = 1 3.33017e-07 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3506 | 1.3506 | 1.3506 | 0.0 | 70.30 Neigh | 0.30644 | 0.30644 | 0.30644 | 0.0 | 15.95 Comm | 0.071702 | 0.071702 | 0.071702 | 0.0 | 3.73 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.001425 | 0.001425 | 0.001425 | 0.0 | 0.07 Other | | 0.1907 | | | 9.93 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: 59535 ave 59535 max 59535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59535 Ave neighs/atom = 513.233 Neighbor list builds = 256 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 : 430375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430375 -1584.5899 -1584.5899 3642.3329 -930.91027 606.02279 11251.886 -1584.5899 0 430400 -1584.6504 -1584.6504 128.21681 595.76285 234.05316 -445.16557 -1584.6504 0 430500 -1584.6561 -1584.6561 -75.932491 -155.11731 -59.846698 -12.833467 -1584.6561 0 430600 -1584.6562 -1584.6562 -4.2774992 2.5320884 5.2780699 -20.642656 -1584.6562 0 430700 -1584.6562 -1584.6562 -0.052044853 1.6650592 -1.6277275 -0.19346631 -1584.6562 0 430800 -1584.6562 -1584.6562 0.62689785 0.20315996 0.73013586 0.94739774 -1584.6562 0 430873 -1584.6562 -1584.6562 -0.10905229 -0.23812378 0.067019812 -0.15605292 -1584.6562 0 Loop time of 1.10763 on 1 procs for 498 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 = -1584.58993927 -1584.65623819 -1584.65623819 Force two-norm initial, final = 13.5157 0.000362848 Force max component initial, final = 12.9666 0.00027454 Final line search alpha, max atom move = 1 0.00027454 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72402 | 0.72402 | 0.72402 | 0.0 | 65.37 Neigh | 0.24272 | 0.24272 | 0.24272 | 0.0 | 21.91 Comm | 0.043368 | 0.043368 | 0.043368 | 0.0 | 3.92 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.06 Other | | 0.09672 | | | 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: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 215 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 : 430873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430873 -1583.9968 -1583.9968 3031.4545 -869.4611 531.67944 9432.1452 -1583.9968 0 430900 -1584.0391 -1584.0391 -576.43362 -1057.6628 -240.62514 -431.0129 -1584.0391 0 431000 -1584.0428 -1584.0428 31.678647 97.305884 -27.413292 25.143349 -1584.0428 0 431100 -1584.0433 -1584.0433 0.28220995 -17.021682 -0.96768889 18.836 -1584.0433 0 431200 -1584.0433 -1584.0433 -1.3019853 -0.91866706 -1.9762467 -1.0110421 -1584.0433 0 431300 -1584.0433 -1584.0433 -1.807114 -1.0276791 -2.1056841 -2.2879788 -1584.0433 0 431400 -1584.0433 -1584.0433 -0.61537512 -0.029630465 -1.2422751 -0.57421984 -1584.0433 0 431500 -1584.0433 -1584.0433 -0.13709393 0.16222705 -0.59647221 0.022963356 -1584.0433 0 431600 -1584.0433 -1584.0433 -0.0038294621 0.020972495 0.072514333 -0.10497521 -1584.0433 0 431700 -1584.0433 -1584.0433 -0.0010803826 0.00033562078 -0.0027703833 -0.00080638525 -1584.0433 0 431800 -1584.0433 -1584.0433 -1.6239639e-05 -0.00020490271 -0.00018795809 0.00034414188 -1584.0433 0 431900 -1584.0433 -1584.0433 -1.4993543e-05 -6.6079462e-05 3.5022547e-05 -1.3923714e-05 -1584.0433 0 431906 -1584.0433 -1584.0433 -5.0577879e-05 5.2996607e-06 -0.00011497535 -4.2057953e-05 -1584.0433 0 Loop time of 1.83472 on 1 procs for 1033 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1583.99676305 -1584.04330886 -1584.04330886 Force two-norm initial, final = 11.3347 1.44932e-07 Force max component initial, final = 10.8739 1.32591e-07 Final line search alpha, max atom move = 1 1.32591e-07 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3335 | 1.3335 | 1.3335 | 0.0 | 72.68 Neigh | 0.25475 | 0.25475 | 0.25475 | 0.0 | 13.88 Comm | 0.076065 | 0.076065 | 0.076065 | 0.0 | 4.15 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.02 Modify | 0.0015199 | 0.0015199 | 0.0015199 | 0.0 | 0.08 Other | | 0.1686 | | | 9.19 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: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 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 : 431906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431906 -1583.5261 -1583.5261 2402.8375 -696.62866 386.72713 7518.4139 -1583.5261 0 432000 -1583.5558 -1583.5558 194.88235 92.764821 231.73735 260.14489 -1583.5558 0 432100 -1583.556 -1583.556 -0.39608263 -1.7641769 -0.33971303 0.91564208 -1583.556 0 432200 -1583.556 -1583.556 4.9725432 13.20346 -0.047750143 1.7619193 -1583.556 0 432300 -1583.556 -1583.556 0.07130295 -4.2810317 5.2196203 -0.72467975 -1583.556 0 432400 -1583.556 -1583.556 1.6690752 2.2949777 1.4919002 1.2203477 -1583.556 0 432500 -1583.556 -1583.556 -0.065428961 -0.069207973 -0.050387096 -0.076691813 -1583.556 0 432600 -1583.556 -1583.556 0.10009966 -0.0036851315 0.15058296 0.15340115 -1583.556 0 432666 -1583.556 -1583.556 0.037555469 0.052218821 0.023198928 0.037248658 -1583.556 0 Loop time of 2.00299 on 1 procs for 760 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 = -1583.52611909 -1583.55597894 -1583.55597894 Force two-norm initial, final = 9.0305 7.87538e-05 Force max component initial, final = 8.67067 6.02405e-05 Final line search alpha, max atom move = 1 6.02405e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5533 | 1.5533 | 1.5533 | 0.0 | 77.55 Neigh | 0.18942 | 0.18942 | 0.18942 | 0.0 | 9.46 Comm | 0.058312 | 0.058312 | 0.058312 | 0.0 | 2.91 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.06 Other | | 0.2005 | | | 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: 59404 ave 59404 max 59404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59404 Ave neighs/atom = 512.103 Neighbor list builds = 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 : 432666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432666 -1583.176 -1583.176 1738.8874 -626.3967 263.62237 5579.4364 -1583.176 0 432700 -1583.1916 -1583.1916 -135.31431 -48.743677 -129.19378 -228.00548 -1583.1916 0 432800 -1583.1926 -1583.1926 43.905079 -28.450107 110.26842 49.896925 -1583.1926 0 432900 -1583.1927 -1583.1927 -1.0342107 -0.65663225 -0.21184292 -2.2341569 -1583.1927 0 433000 -1583.1927 -1583.1927 2.1970442 6.9793861 -1.6035482 1.2152947 -1583.1927 0 433100 -1583.1927 -1583.1927 -0.44595416 -0.28928143 -0.36911452 -0.67946651 -1583.1927 0 433200 -1583.1927 -1583.1927 -0.26043418 0.03082758 -0.30367749 -0.50845264 -1583.1927 0 433300 -1583.1927 -1583.1927 -0.56547889 -0.69104649 -0.5134231 -0.4919671 -1583.1927 0 433400 -1583.1927 -1583.1927 -0.16139289 -0.245601 -0.22651912 -0.012058557 -1583.1927 0 433500 -1583.1927 -1583.1927 -0.0016821159 0.012372398 -0.0099059595 -0.0075127859 -1583.1927 0 433600 -1583.1927 -1583.1927 -0.0019919164 -0.0025087664 -0.00084688766 -0.0026200952 -1583.1927 0 433664 -1583.1927 -1583.1927 -0.00015464332 -0.001472317 0.00037927093 0.0006291161 -1583.1927 0 Loop time of 2.34569 on 1 procs for 998 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 = -1583.17597708 -1583.19267771 -1583.19267771 Force two-norm initial, final = 6.71232 2.02411e-06 Force max component initial, final = 6.43634 1.69884e-06 Final line search alpha, max atom move = 1 1.69884e-06 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7769 | 1.7769 | 1.7769 | 0.0 | 75.75 Neigh | 0.23831 | 0.23831 | 0.23831 | 0.0 | 10.16 Comm | 0.09745 | 0.09745 | 0.09745 | 0.0 | 4.15 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.01 Modify | 0.0013359 | 0.0013359 | 0.0013359 | 0.0 | 0.06 Other | | 0.2314 | | | 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 433664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433664 -1582.9433 -1582.9433 1160.1882 -416.23376 187.35941 3709.439 -1582.9433 0 433700 -1582.9503 -1582.9503 -15.953737 -17.082524 -35.033806 4.2551196 -1582.9503 0 433800 -1582.9508 -1582.9508 -13.075593 -21.804341 -10.079372 -7.3430657 -1582.9508 0 433900 -1582.9508 -1582.9508 -3.1973444 -10.355628 0.071679624 0.69191566 -1582.9508 0 434000 -1582.9508 -1582.9508 -0.29672836 -0.2436255 -0.34738314 -0.29917645 -1582.9508 0 434100 -1582.9508 -1582.9508 -0.049604178 -0.42578945 0.19161228 0.085364637 -1582.9508 0 434200 -1582.9508 -1582.9508 0.014480705 0.14443763 -0.040020182 -0.060975335 -1582.9508 0 434300 -1582.9508 -1582.9508 0.00082735459 0.0015816268 0.00056123639 0.00033920054 -1582.9508 0 434328 -1582.9508 -1582.9508 -0.0006024241 0.0027324601 -0.0062319204 0.001692188 -1582.9508 0 Loop time of 1.45978 on 1 procs for 664 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 = -1582.94332595 -1582.95079795 -1582.95079795 Force two-norm initial, final = 4.46205 8.26932e-06 Force max component initial, final = 4.28005 7.19148e-06 Final line search alpha, max atom move = 1 7.19148e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99186 | 0.99186 | 0.99186 | 0.0 | 67.95 Neigh | 0.28253 | 0.28253 | 0.28253 | 0.0 | 19.35 Comm | 0.048968 | 0.048968 | 0.048968 | 0.0 | 3.35 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.02 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.06 Other | | 0.1353 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 434328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434328 -1582.8261 -1582.8261 645.48361 -119.07073 118.54618 1936.9754 -1582.8261 0 434400 -1582.8281 -1582.8281 -0.7655994 35.475892 16.443893 -54.216583 -1582.8281 0 434500 -1582.8281 -1582.8281 16.695835 -8.5869448 43.09417 15.58028 -1582.8281 0 434600 -1582.8281 -1582.8281 1.548667 0.15009654 2.7332195 1.7626849 -1582.8281 0 434700 -1582.8281 -1582.8281 -0.0079974495 -0.011043153 -0.013282168 0.00033297168 -1582.8281 0 434800 -1582.8281 -1582.8281 -0.012793265 -0.026380421 -0.01883221 0.0068328356 -1582.8281 0 434900 -1582.8281 -1582.8281 -1.4767444e-05 -8.5440874e-05 -0.00021544855 0.00025658709 -1582.8281 0 435000 -1582.8281 -1582.8281 1.3882381e-05 7.7274454e-06 1.3232218e-05 2.068748e-05 -1582.8281 0 435100 -1582.8281 -1582.8281 -8.9223933e-09 -9.6017256e-08 -1.1690131e-07 1.8615138e-07 -1582.8281 0 435146 -1582.8281 -1582.8281 -8.1051598e-09 -1.6477961e-07 2.3566065e-08 1.1689806e-07 -1582.8281 0 Loop time of 1.41389 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 = -1582.82610161 -1582.82809329 -1582.82809329 Force two-norm initial, final = 2.3174 2.45201e-10 Force max component initial, final = 2.23525 1.9017e-10 Final line search alpha, max atom move = 1 1.9017e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0651 | 1.0651 | 1.0651 | 0.0 | 75.33 Neigh | 0.15251 | 0.15251 | 0.15251 | 0.0 | 10.79 Comm | 0.059149 | 0.059149 | 0.059149 | 0.0 | 4.18 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.02 Modify | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.08 Other | | 0.1356 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 435146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435146 -1582.8231 -1582.8231 -7.6196777 -49.579092 -6.0339989 32.754058 -1582.8231 0 435200 -1582.8231 -1582.8231 0.23361977 0.86314979 -0.34360214 0.18131166 -1582.8231 0 435300 -1582.8231 -1582.8231 0.11813771 -0.22665696 0.23737951 0.34369058 -1582.8231 0 435400 -1582.8231 -1582.8231 0.086560888 -0.19581882 0.0055334398 0.44996804 -1582.8231 0 435500 -1582.8231 -1582.8231 0.0052442585 0.015702862 0.0039575484 -0.0039276353 -1582.8231 0 435600 -1582.8231 -1582.8231 0.030325889 0.013408839 0.037310775 0.040258052 -1582.8231 0 435642 -1582.8231 -1582.8231 -0.00030238331 0.001774413 -0.0011749547 -0.0015066082 -1582.8231 0 Loop time of 1.30536 on 1 procs for 496 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 = -1582.82305134 -1582.82305401 -1582.82305401 Force two-norm initial, final = 0.0731159 3.41337e-06 Force max component initial, final = 0.0572184 2.04782e-06 Final line search alpha, max atom move = 1 2.04782e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1073 | 1.1073 | 1.1073 | 0.0 | 84.83 Neigh | 0.013322 | 0.013322 | 0.013322 | 0.0 | 1.02 Comm | 0.031968 | 0.031968 | 0.031968 | 0.0 | 2.45 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.05 Other | | 0.1519 | | | 11.64 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: 59413 ave 59413 max 59413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59413 Ave neighs/atom = 512.181 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435642 -1582.9345 -1582.9345 -479.22064 248.72487 -57.950024 -1628.4368 -1582.9345 0 435700 -1582.936 -1582.936 -125.83329 -107.17994 -116.69679 -153.62316 -1582.936 0 435800 -1582.9361 -1582.9361 -3.3949349 -10.054762 -0.28569014 0.15564782 -1582.9361 0 435900 -1582.9361 -1582.9361 -3.7211432 -5.7912344 -1.184148 -4.1880472 -1582.9361 0 436000 -1582.9361 -1582.9361 0.11944541 0.039222008 0.17163219 0.14748202 -1582.9361 0 436100 -1582.9361 -1582.9361 0.0047730709 0.0056007026 0.017561818 -0.0088433084 -1582.9361 0 436200 -1582.9361 -1582.9361 -1.0535997e-05 -3.1675453e-05 8.3124862e-05 -8.30574e-05 -1582.9361 0 436300 -1582.9361 -1582.9361 -2.1016859e-09 7.2900499e-07 -1.6030241e-06 8.6771409e-07 -1582.9361 0 436400 -1582.9361 -1582.9361 2.7613624e-07 9.1733669e-08 2.9804868e-07 4.3862636e-07 -1582.9361 0 436459 -1582.9361 -1582.9361 4.0148305e-09 2.886736e-08 -2.5343414e-08 8.5205451e-09 -1582.9361 0 Loop time of 1.65345 on 1 procs for 817 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 = -1582.93453189 -1582.93607104 -1582.93607104 Force two-norm initial, final = 1.96857 5.16156e-11 Force max component initial, final = 1.87935 3.33129e-11 Final line search alpha, max atom move = 1 3.33129e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2323 | 1.2323 | 1.2323 | 0.0 | 74.53 Neigh | 0.17127 | 0.17127 | 0.17127 | 0.0 | 10.36 Comm | 0.077843 | 0.077843 | 0.077843 | 0.0 | 4.71 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.02 Modify | 0.0012128 | 0.0012128 | 0.0012128 | 0.0 | 0.07 Other | | 0.1706 | | | 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: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 Neighbor list builds = 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 : 436459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436459 -1583.1609 -1583.1609 -1048.9226 371.80488 -167.16695 -3351.4059 -1583.1609 0 436500 -1583.1671 -1583.1671 -337.14965 -671.39515 -229.23916 -110.81465 -1583.1671 0 436600 -1583.1674 -1583.1674 -17.714383 15.179735 -32.67292 -35.649966 -1583.1674 0 436700 -1583.1674 -1583.1674 -11.864082 -18.952821 -2.1193662 -14.52006 -1583.1674 0 436800 -1583.1674 -1583.1674 0.24312549 0.66671328 0.43109251 -0.36842933 -1583.1674 0 436900 -1583.1674 -1583.1674 -0.3614947 -0.28539223 -0.59615991 -0.20293195 -1583.1674 0 436911 -1583.1674 -1583.1674 0.11418357 0.25749503 0.039036237 0.046019439 -1583.1674 0 Loop time of 1.18046 on 1 procs for 452 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 = -1583.16088526 -1583.1674269 -1583.1674269 Force two-norm initial, final = 4.03011 0.000476322 Force max component initial, final = 3.86755 0.000297107 Final line search alpha, max atom move = 1 0.000297107 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83097 | 0.83097 | 0.83097 | 0.0 | 70.39 Neigh | 0.20502 | 0.20502 | 0.20502 | 0.0 | 17.37 Comm | 0.059342 | 0.059342 | 0.059342 | 0.0 | 5.03 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.06 Other | | 0.08426 | | | 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: 59445 ave 59445 max 59445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59445 Ave neighs/atom = 512.457 Neighbor list builds = 162 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436911 -1583.5045 -1583.5045 -1575.4191 511.263 -236.93141 -5000.5889 -1583.5045 0 437000 -1583.5192 -1583.5192 -4.0696948 168.32251 -122.95293 -57.578662 -1583.5192 0 437100 -1583.5194 -1583.5194 -14.476815 -33.918049 9.8568815 -19.369276 -1583.5194 0 437200 -1583.5194 -1583.5194 -0.52143109 -6.0624435 0.24415754 4.2539927 -1583.5194 0 437300 -1583.5194 -1583.5194 0.22496443 0.25124296 0.22225329 0.20139705 -1583.5194 0 437362 -1583.5194 -1583.5194 0.030966347 0.051273628 -0.0034767432 0.045102158 -1583.5194 0 Loop time of 1.83618 on 1 procs for 451 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 = -1583.50451618 -1583.51938159 -1583.51938159 Force two-norm initial, final = 6.00817 0.000132006 Force max component initial, final = 5.76994 5.91488e-05 Final line search alpha, max atom move = 1 5.91488e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1864 | 1.1864 | 1.1864 | 0.0 | 64.61 Neigh | 0.40751 | 0.40751 | 0.40751 | 0.0 | 22.19 Comm | 0.071722 | 0.071722 | 0.071722 | 0.0 | 3.91 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.04 Other | | 0.1697 | | | 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: 59421 ave 59421 max 59421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59421 Ave neighs/atom = 512.25 Neighbor list builds = 160 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437362 -1583.9684 -1583.9684 -2114.5453 592.44078 -334.44426 -6601.6325 -1583.9684 0 437400 -1583.9928 -1583.9928 79.214115 -29.033198 -618.32116 884.9967 -1583.9928 0 437500 -1583.9948 -1583.9948 -69.81106 0.84933359 -94.648784 -115.63373 -1583.9948 0 437600 -1583.9949 -1583.9949 1.5875129 -6.5890147 12.204253 -0.85269935 -1583.9949 0 437700 -1583.9949 -1583.9949 1.1714496 2.3880507 7.6197891 -6.4934911 -1583.9949 0 437800 -1583.9949 -1583.9949 -0.71213109 0.10299381 -1.0629143 -1.1764728 -1583.9949 0 437900 -1583.9949 -1583.9949 0.069359549 -0.11614026 0.10294621 0.22127269 -1583.9949 0 437975 -1583.9949 -1583.9949 -0.0036721432 -0.012234187 0.0017737799 -0.00055602297 -1583.9949 0 Loop time of 1.63904 on 1 procs for 613 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 = -1583.96839775 -1583.99486585 -1583.99486585 Force two-norm initial, final = 7.92542 1.65262e-05 Force max component initial, final = 7.61574 1.41093e-05 Final line search alpha, max atom move = 1 1.41093e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0408 | 1.0408 | 1.0408 | 0.0 | 63.50 Neigh | 0.3783 | 0.3783 | 0.3783 | 0.0 | 23.08 Comm | 0.073682 | 0.073682 | 0.073682 | 0.0 | 4.50 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.06 Other | | 0.1452 | | | 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: 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 = 230 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437975 -1584.5549 -1584.5549 -2638.8122 703.50676 -447.06631 -8172.877 -1584.5549 0 438000 -1584.5911 -1584.5911 -116.12297 -235.02332 6.8542522 -120.19985 -1584.5911 0 438100 -1584.5959 -1584.5959 -171.31444 -158.42013 -145.21507 -210.30814 -1584.5959 0 438200 -1584.5961 -1584.5961 5.3950541 5.7884658 3.3701676 7.026529 -1584.5961 0 438300 -1584.5961 -1584.5961 0.76698107 0.9877466 0.75405984 0.55913677 -1584.5961 0 438400 -1584.5961 -1584.5961 -7.1803914 -3.8316323 -9.8838097 -7.8257324 -1584.5961 0 438500 -1584.5961 -1584.5961 0.048668384 0.10408439 0.1700853 -0.12816454 -1584.5961 0 438558 -1584.5961 -1584.5961 0.094886257 0.1728376 0.14770352 -0.035882353 -1584.5961 0 Loop time of 1.27003 on 1 procs for 583 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 = -1584.55491823 -1584.59606337 -1584.59606337 Force two-norm initial, final = 9.80914 0.000362808 Force max component initial, final = 9.42575 0.000199256 Final line search alpha, max atom move = 1 0.000199256 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86025 | 0.86025 | 0.86025 | 0.0 | 67.73 Neigh | 0.23862 | 0.23862 | 0.23862 | 0.0 | 18.79 Comm | 0.051569 | 0.051569 | 0.051569 | 0.0 | 4.06 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.07 Other | | 0.1185 | | | 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: 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 = 202 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 : 438558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438558 -1585.2648 -1585.2648 -3115.0376 726.19976 -519.74392 -9551.5687 -1585.2648 0 438600 -1585.3197 -1585.3197 82.162922 173.85878 13.583457 59.046535 -1585.3197 0 438700 -1585.3227 -1585.3227 -15.193706 -13.253247 -16.408543 -15.919327 -1585.3227 0 438800 -1585.3229 -1585.3229 -8.6282698 -11.060817 -5.7454831 -9.0785088 -1585.3229 0 438900 -1585.3229 -1585.3229 -0.28603435 -1.9245738 4.3496845 -3.2832137 -1585.3229 0 439000 -1585.3229 -1585.3229 0.82941136 -2.3949679 3.7946027 1.0885993 -1585.3229 0 439100 -1585.3229 -1585.3229 0.062224599 -0.20588958 0.15404046 0.23852292 -1585.3229 0 439200 -1585.3229 -1585.3229 0.11367464 0.32692129 0.081687198 -0.067584575 -1585.3229 0 439300 -1585.3229 -1585.3229 0.0056858558 -0.041690223 0.038793942 0.019953849 -1585.3229 0 439400 -1585.3229 -1585.3229 2.7542205e-06 -1.8571138e-05 -1.0415137e-06 2.7875314e-05 -1585.3229 0 439500 -1585.3229 -1585.3229 4.5048613e-08 6.2716616e-08 1.934982e-08 5.3079401e-08 -1585.3229 0 439527 -1585.3229 -1585.3229 -5.201353e-08 -6.3772676e-08 -2.4919422e-08 -6.7348492e-08 -1585.3229 0 Loop time of 2.37948 on 1 procs for 969 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 = -1585.26481446 -1585.3228618 -1585.3228618 Force two-norm initial, final = 11.4611 1.23073e-10 Force max component initial, final = 11.012 7.76472e-11 Final line search alpha, max atom move = 1 7.76472e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.669 | 1.669 | 1.669 | 0.0 | 70.14 Neigh | 0.37294 | 0.37294 | 0.37294 | 0.0 | 15.67 Comm | 0.10993 | 0.10993 | 0.10993 | 0.0 | 4.62 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.01 Modify | 0.0014503 | 0.0014503 | 0.0014503 | 0.0 | 0.06 Other | | 0.2259 | | | 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: 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 = 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 : 439527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439527 -1586.0922 -1586.0922 -3529.0864 749.70902 -569.78225 -10767.186 -1586.0922 0 439600 -1586.1643 -1586.1643 116.69031 154.98113 166.81579 28.274013 -1586.1643 0 439700 -1586.1673 -1586.1673 -17.241087 -6.1637812 -39.065517 -6.4939635 -1586.1673 0 439800 -1586.1673 -1586.1673 -6.5710749 7.1709156 -21.95355 -4.9305907 -1586.1673 0 439900 -1586.1673 -1586.1673 -0.49899547 -0.93853677 -0.18454505 -0.37390459 -1586.1673 0 440000 -1586.1673 -1586.1673 -0.054087455 -0.31096419 -0.2643868 0.41308862 -1586.1673 0 440100 -1586.1673 -1586.1673 0.076951442 -0.27964324 0.031530083 0.47896748 -1586.1673 0 440200 -1586.1673 -1586.1673 -0.069943955 -0.13571437 -0.10307732 0.028959826 -1586.1673 0 440300 -1586.1673 -1586.1673 0.041027096 0.0044640589 0.12741474 -0.0087975103 -1586.1673 0 440365 -1586.1673 -1586.1673 -0.010588206 -0.019209773 -0.0043575134 -0.0081973306 -1586.1673 0 Loop time of 1.89245 on 1 procs for 838 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 = -1586.09221929 -1586.16734099 -1586.16734099 Force two-norm initial, final = 12.9173 2.49761e-05 Force max component initial, final = 12.4085 2.21264e-05 Final line search alpha, max atom move = 1 2.21264e-05 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3264 | 1.3264 | 1.3264 | 0.0 | 70.09 Neigh | 0.27261 | 0.27261 | 0.27261 | 0.0 | 14.41 Comm | 0.081192 | 0.081192 | 0.081192 | 0.0 | 4.29 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0012622 | 0.0012622 | 0.0012622 | 0.0 | 0.07 Other | | 0.2107 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 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 : 440365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440365 -1587.0186 -1587.0186 -3833.2181 708.64978 -564.89532 -11643.409 -1587.0186 0 440400 -1587.1019 -1587.1019 623.32318 -108.7107 1803.9087 174.77155 -1587.1019 0 440500 -1587.1081 -1587.1081 -47.192067 56.491031 -57.89145 -140.17578 -1587.1081 0 440600 -1587.1083 -1587.1083 16.038578 10.098281 11.881046 26.136408 -1587.1083 0 440700 -1587.1083 -1587.1083 -1.2024839 -6.3674342 -2.8654482 5.6254308 -1587.1083 0 440800 -1587.1083 -1587.1083 -0.22092259 -0.20252107 -0.12302198 -0.33722471 -1587.1083 0 440900 -1587.1083 -1587.1083 0.0031784285 -0.023998082 -0.0085720698 0.042105438 -1587.1083 0 441000 -1587.1083 -1587.1083 -0.062367797 -0.062218777 -0.25863889 0.13375427 -1587.1083 0 441100 -1587.1083 -1587.1083 -0.0086489288 -0.009605475 -0.0074831894 -0.008858122 -1587.1083 0 441149 -1587.1083 -1587.1083 -0.0039504522 0.0030660236 -0.0010702879 -0.013847092 -1587.1083 0 Loop time of 2.07247 on 1 procs for 784 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 = -1587.01860673 -1587.10831963 -1587.10831963 Force two-norm initial, final = 13.9634 1.64212e-05 Force max component initial, final = 13.4123 1.59514e-05 Final line search alpha, max atom move = 1 1.59514e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3411 | 1.3411 | 1.3411 | 0.0 | 64.71 Neigh | 0.46385 | 0.46385 | 0.46385 | 0.0 | 22.38 Comm | 0.10747 | 0.10747 | 0.10747 | 0.0 | 5.19 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.02 Modify | 0.0013685 | 0.0013685 | 0.0013685 | 0.0 | 0.07 Other | | 0.1584 | | | 7.64 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 298 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 : 441149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441149 -1588.0037 -1588.0037 -3938.1957 580.26058 -508.42544 -11886.422 -1588.0037 0 441200 -1588.0947 -1588.0947 285.33969 102.86626 -36.937577 790.09039 -1588.0947 0 441300 -1588.0998 -1588.0998 78.138709 105.06624 102.55863 26.791251 -1588.0998 0 441400 -1588.0998 -1588.0998 -1.1872335 26.248185 -21.972138 -7.8377478 -1588.0998 0 441500 -1588.0998 -1588.0998 -5.9017766 -5.7676261 -6.2538534 -5.6838502 -1588.0998 0 441600 -1588.0998 -1588.0998 -0.023650899 0.78656606 -0.54248597 -0.31503278 -1588.0998 0 441700 -1588.0998 -1588.0998 -0.069287692 -0.087139753 -0.11062582 -0.010097498 -1588.0998 0 441800 -1588.0998 -1588.0998 -0.0073299208 -0.022347091 -0.0020730658 0.0024303948 -1588.0998 0 441900 -1588.0998 -1588.0998 -0.00012537576 -0.00017918064 1.5260927e-05 -0.00021220757 -1588.0998 0 442000 -1588.0998 -1588.0998 -1.9501766e-07 -7.2555115e-07 3.1286182e-07 -1.7236365e-07 -1588.0998 0 442099 -1588.0998 -1588.0998 -3.6262487e-08 -1.3404712e-08 -5.3591628e-08 -4.1791122e-08 -1588.0998 0 Loop time of 2.1654 on 1 procs for 950 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 = -1588.00367313 -1588.09984581 -1588.09984581 Force two-norm initial, final = 14.2558 8.43744e-11 Force max component initial, final = 13.6856 6.16779e-11 Final line search alpha, max atom move = 1 6.16779e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4881 | 1.4881 | 1.4881 | 0.0 | 68.72 Neigh | 0.33714 | 0.33714 | 0.33714 | 0.0 | 15.57 Comm | 0.11704 | 0.11704 | 0.11704 | 0.0 | 5.40 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.02 Modify | 0.001605 | 0.001605 | 0.001605 | 0.0 | 0.07 Other | | 0.2211 | | | 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: 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 = 267 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 : 442099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442099 -1588.9733 -1588.9733 -3784.2762 314.93812 -350.19382 -11317.573 -1588.9733 0 442100 -1588.977 -1588.977 1777.6879 2712.9846 2394.8162 225.26298 -1588.977 0 442200 -1589.0608 -1589.0608 423.50074 478.32368 114.88098 677.29756 -1589.0608 0 442300 -1589.0615 -1589.0615 -2.9802775 -17.232222 -27.125843 35.417233 -1589.0615 0 442400 -1589.0616 -1589.0616 22.628216 -4.1996372 34.410044 37.674242 -1589.0616 0 442500 -1589.0616 -1589.0616 -1.794783 -4.533222 -1.4820215 0.63089461 -1589.0616 0 442600 -1589.0616 -1589.0616 -0.65237861 -0.15401885 -2.5764523 0.77333531 -1589.0616 0 442700 -1589.0616 -1589.0616 -0.035452673 0.11112476 -0.032821858 -0.18466093 -1589.0616 0 442735 -1589.0616 -1589.0616 0.11586748 -0.071513056 0.1173608 0.30175468 -1589.0616 0 Loop time of 1.51439 on 1 procs for 636 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 = -1588.97330651 -1589.06156506 -1589.06156506 Force two-norm initial, final = 13.5653 0.000388566 Force max component initial, final = 13.0244 0.00034729 Final line search alpha, max atom move = 1 0.00034729 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9789 | 0.9789 | 0.9789 | 0.0 | 64.64 Neigh | 0.32618 | 0.32618 | 0.32618 | 0.0 | 21.54 Comm | 0.066591 | 0.066591 | 0.066591 | 0.0 | 4.40 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.02 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.08 Other | | 0.1413 | | | 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: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 246 Dangerous builds = 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 : 442735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442735 -1589.8107 -1589.8107 -3262.1653 -68.135568 -130.80194 -9587.5585 -1589.8107 0 442800 -1589.8707 -1589.8707 -24.14877 -260.56429 435.81679 -247.69881 -1589.8707 0 442900 -1589.8729 -1589.8729 -114.85304 -88.25745 -85.127902 -171.17376 -1589.8729 0 443000 -1589.873 -1589.873 -13.412833 -31.995548 52.62355 -60.866502 -1589.873 0 443100 -1589.8731 -1589.8731 -1.4703524 -2.6513931 -2.6760559 0.91639181 -1589.8731 0 443200 -1589.8731 -1589.8731 0.9510973 1.5670631 -2.3224715 3.6087003 -1589.8731 0 443300 -1589.8731 -1589.8731 0.25519553 0.35389692 0.32789198 0.083797705 -1589.8731 0 443400 -1589.8731 -1589.8731 0.014455715 0.017251266 0.002709109 0.023406769 -1589.8731 0 443500 -1589.8731 -1589.8731 -0.0015051671 -0.0014087893 -0.0015747939 -0.0015319181 -1589.8731 0 443600 -1589.8731 -1589.8731 -1.0694697e-06 -1.1910277e-06 -1.2035263e-06 -8.1385506e-07 -1589.8731 0 443653 -1589.8731 -1589.8731 -1.5177966e-07 -1.3566599e-07 -3.1952858e-08 -2.8772012e-07 -1589.8731 0 Loop time of 1.92126 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.81074753 -1589.87305539 -1589.87305539 Force two-norm initial, final = 11.4816 3.81581e-10 Force max component initial, final = 11.0286 3.30991e-10 Final line search alpha, max atom move = 1 3.30991e-10 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3436 | 1.3436 | 1.3436 | 0.0 | 69.93 Neigh | 0.31373 | 0.31373 | 0.31373 | 0.0 | 16.33 Comm | 0.079384 | 0.079384 | 0.079384 | 0.0 | 4.13 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.02 Modify | 0.0012782 | 0.0012782 | 0.0012782 | 0.0 | 0.07 Other | | 0.183 | | | 9.52 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: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 250 Dangerous builds = 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 : 443653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443653 -1590.3674 -1590.3674 -2120.662 -422.92482 207.6562 -6146.7174 -1590.3674 0 443700 -1590.3915 -1590.3915 89.622553 121.54313 292.51373 -145.1892 -1590.3915 0 443800 -1590.3928 -1590.3928 26.569543 56.430362 12.474027 10.804241 -1590.3928 0 443900 -1590.3928 -1590.3928 -0.076086733 14.374623 -7.9772923 -6.6255911 -1590.3928 0 444000 -1590.3928 -1590.3928 0.47789888 0.18466758 1.7689905 -0.51996144 -1590.3928 0 444100 -1590.3928 -1590.3928 0.041380377 0.062345941 0.010993177 0.050802012 -1590.3928 0 444200 -1590.3928 -1590.3928 0.0078392829 -0.005188919 0.0040607134 0.024646054 -1590.3928 0 444293 -1590.3928 -1590.3928 -0.049970696 -0.012523981 -0.10177351 -0.0356146 -1590.3928 0 Loop time of 1.31664 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.36737212 -1590.39280698 -1590.39280698 Force two-norm initial, final = 7.38808 0.000128858 Force max component initial, final = 7.06804 0.000117002 Final line search alpha, max atom move = 1 0.000117002 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92825 | 0.92825 | 0.92825 | 0.0 | 70.50 Neigh | 0.20429 | 0.20429 | 0.20429 | 0.0 | 15.52 Comm | 0.055114 | 0.055114 | 0.055114 | 0.0 | 4.19 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.07 Other | | 0.1278 | | | 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 = 168 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 : 444293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444293 -1590.5139 -1590.5139 -544.15651 -855.68885 686.27533 -1463.056 -1590.5139 0 444300 -1590.5149 -1590.5149 -73.581218 143.14155 -106.83572 -257.04948 -1590.5149 0 444400 -1590.5154 -1590.5154 3.0141061 16.776955 -55.671894 47.937257 -1590.5154 0 444500 -1590.5154 -1590.5154 -4.8275019 -4.9875132 8.0503693 -17.545362 -1590.5154 0 444600 -1590.5154 -1590.5154 -0.28323958 -0.81376996 0.71148303 -0.74743181 -1590.5154 0 444700 -1590.5154 -1590.5154 -0.061842247 0.11402508 0.15914059 -0.45869241 -1590.5154 0 444800 -1590.5154 -1590.5154 -0.1243195 -0.57882677 -0.058333952 0.26420222 -1590.5154 0 444900 -1590.5154 -1590.5154 0.011135098 -0.00083338157 -0.03154647 0.065785145 -1590.5154 0 444956 -1590.5154 -1590.5154 0.058405286 0.050201244 0.079676026 0.045338587 -1590.5154 0 Loop time of 1.34005 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.51394591 -1590.51536888 -1590.51536888 Force two-norm initial, final = 2.16081 0.000132599 Force max component initial, final = 1.68198 9.15888e-05 Final line search alpha, max atom move = 1 9.15888e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98149 | 0.98149 | 0.98149 | 0.0 | 73.24 Neigh | 0.16108 | 0.16108 | 0.16108 | 0.0 | 12.02 Comm | 0.059347 | 0.059347 | 0.059347 | 0.0 | 4.43 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.02 Modify | 0.0012007 | 0.0012007 | 0.0012007 | 0.0 | 0.09 Other | | 0.1367 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 127 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 : 444956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444956 -1590.2272 -1590.2272 1145.2445 -1305.1271 1198.2324 3542.6283 -1590.2272 0 445000 -1590.235 -1590.235 -193.3267 -211.92576 -120.3963 -247.65805 -1590.235 0 445100 -1590.2352 -1590.2352 -6.5481034 -42.279373 -8.580606 31.215669 -1590.2352 0 445200 -1590.2352 -1590.2352 6.4139323 6.7849925 7.724492 4.7323124 -1590.2352 0 445300 -1590.2352 -1590.2352 -0.92732872 -1.1353842 -0.30095401 -1.345648 -1590.2352 0 445400 -1590.2352 -1590.2352 -0.11530965 -0.1723403 -0.057765669 -0.11582299 -1590.2352 0 445500 -1590.2352 -1590.2352 0.0022955692 0.0021562025 0.0024307031 0.0022998019 -1590.2352 0 445600 -1590.2352 -1590.2352 8.306868e-05 5.8062279e-05 4.8140573e-05 0.00014300319 -1590.2352 0 445680 -1590.2352 -1590.2352 -4.4434959e-07 -7.1792899e-07 -2.5511801e-07 -3.6000177e-07 -1590.2352 0 Loop time of 1.5293 on 1 procs for 724 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 = -1590.22716008 -1590.23523699 -1590.23523699 Force two-norm initial, final = 4.71551 1.42968e-09 Force max component initial, final = 4.0725 8.25506e-10 Final line search alpha, max atom move = 1 8.25506e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0526 | 1.0526 | 1.0526 | 0.0 | 68.83 Neigh | 0.25558 | 0.25558 | 0.25558 | 0.0 | 16.71 Comm | 0.061953 | 0.061953 | 0.061953 | 0.0 | 4.05 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.02 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.08 Other | | 0.1577 | | | 10.31 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: 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 = 190 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445680 -1589.6111 -1589.6111 2633.5301 -1388.7857 1483.6813 7805.6947 -1589.6111 0 445700 -1589.6425 -1589.6425 -201.17709 86.772479 -427.93104 -262.3727 -1589.6425 0 445800 -1589.647 -1589.647 -56.130652 -9.3763917 -116.7941 -42.221461 -1589.647 0 445900 -1589.6471 -1589.6471 -17.519543 -24.599274 -0.1633799 -27.795975 -1589.6471 0 446000 -1589.6471 -1589.6471 1.7684805 -3.732875 0.58283646 8.45548 -1589.6471 0 446100 -1589.6471 -1589.6471 0.41027565 -0.15633206 0.55142886 0.83573015 -1589.6471 0 446200 -1589.6471 -1589.6471 0.028542886 0.017694786 0.0047669551 0.063166918 -1589.6471 0 446300 -1589.6471 -1589.6471 0.017284873 0.17715206 -0.12509185 -0.00020560102 -1589.6471 0 446400 -1589.6471 -1589.6471 0.048433459 -0.00049942684 0.1792822 -0.033482391 -1589.6471 0 446500 -1589.6471 -1589.6471 -0.017429105 -0.020977481 -0.010044488 -0.021265346 -1589.6471 0 446600 -1589.6471 -1589.6471 -0.0020830043 -0.0028214653 -0.0034713237 4.3776097e-05 -1589.6471 0 446700 -1589.6471 -1589.6471 4.9834303e-07 -3.0170714e-06 -1.3063756e-05 1.7575857e-05 -1589.6471 0 446752 -1589.6471 -1589.6471 2.7932205e-06 1.7917618e-06 3.5030484e-06 3.0848514e-06 -1589.6471 0 Loop time of 1.80545 on 1 procs for 1072 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 = -1589.6111372 -1589.64708951 -1589.64708951 Force two-norm initial, final = 9.64483 5.79636e-09 Force max component initial, final = 8.9742 4.0281e-09 Final line search alpha, max atom move = 1 4.0281e-09 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3741 | 1.3741 | 1.3741 | 0.0 | 76.11 Neigh | 0.17909 | 0.17909 | 0.17909 | 0.0 | 9.92 Comm | 0.075247 | 0.075247 | 0.075247 | 0.0 | 4.17 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.02 Modify | 0.0014858 | 0.0014858 | 0.0014858 | 0.0 | 0.08 Other | | 0.1752 | | | 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: 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 = 165 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 : 446752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446752 -1588.8278 -1588.8278 3497.8013 -1542.9862 1620.7605 10415.63 -1588.8278 0 446800 -1588.8861 -1588.8861 -27.135106 -99.821674 30.683303 -12.266947 -1588.8861 0 446900 -1588.8887 -1588.8887 89.496541 58.999246 134.17505 75.315329 -1588.8887 0 447000 -1588.8888 -1588.8888 -18.945925 9.746646 -28.683333 -37.901086 -1588.8888 0 447100 -1588.8888 -1588.8888 -3.3103405 22.892992 -20.536286 -12.287728 -1588.8888 0 447200 -1588.8888 -1588.8888 -5.2835394 -9.7937591 -5.7516947 -0.30516445 -1588.8888 0 447300 -1588.8888 -1588.8888 -1.9123784 -2.9464033 -1.6666662 -1.1240655 -1588.8888 0 447400 -1588.8888 -1588.8888 0.48335935 0.42594647 0.25175243 0.77237915 -1588.8888 0 447500 -1588.8888 -1588.8888 0.87201663 -1.6690661 1.1190767 3.1660393 -1588.8888 0 447600 -1588.8888 -1588.8888 -0.12322131 -0.14137949 -0.14362224 -0.084662197 -1588.8888 0 447699 -1588.8888 -1588.8888 -0.027670468 -0.047225641 -0.03671768 0.00093191585 -1588.8888 0 Loop time of 1.73742 on 1 procs for 947 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 = -1588.82779526 -1588.88877482 -1588.88877482 Force two-norm initial, final = 12.7393 0.000117212 Force max component initial, final = 11.9779 5.43362e-05 Final line search alpha, max atom move = 1 5.43362e-05 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2333 | 1.2333 | 1.2333 | 0.0 | 70.98 Neigh | 0.26722 | 0.26722 | 0.26722 | 0.0 | 15.38 Comm | 0.077763 | 0.077763 | 0.077763 | 0.0 | 4.48 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.02 Modify | 0.0014551 | 0.0014551 | 0.0014551 | 0.0 | 0.08 Other | | 0.1574 | | | 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: 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 = 255 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447699 -1588.3182 -1588.3182 2529.0727 551.29742 -262.33027 7298.2511 -1588.3182 0 447700 -1588.3197 -1588.3197 -1595.3229 -1748.5143 -1983.0887 -1054.3659 -1588.3197 0 447800 -1588.3484 -1588.3484 63.365001 50.588372 72.945205 66.561425 -1588.3484 0 447900 -1588.3485 -1588.3485 -4.1268786 -2.9081596 -8.5287145 -0.94376162 -1588.3485 0 448000 -1588.3485 -1588.3485 0.15266459 0.57885872 0.81205663 -0.93292159 -1588.3485 0 448100 -1588.3485 -1588.3485 -0.66407867 -0.19282265 -1.1981204 -0.601293 -1588.3485 0 448200 -1588.3485 -1588.3485 -0.23554384 -0.66828963 0.023669788 -0.062011687 -1588.3485 0 448242 -1588.3485 -1588.3485 -0.052128056 -0.074322561 0.015143609 -0.097205216 -1588.3485 0 Loop time of 1.04777 on 1 procs for 543 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 = -1588.31815058 -1588.34849206 -1588.34849206 Force two-norm initial, final = 8.76904 0.000199926 Force max component initial, final = 8.39579 0.00011182 Final line search alpha, max atom move = 1 0.00011182 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72656 | 0.72656 | 0.72656 | 0.0 | 69.34 Neigh | 0.1786 | 0.1786 | 0.1786 | 0.0 | 17.05 Comm | 0.046887 | 0.046887 | 0.046887 | 0.0 | 4.47 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.09 Other | | 0.09461 | | | 9.03 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: 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 = 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 : 448242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448242 -1587.4304 -1587.4304 3943.5075 -1440.1185 1370.4972 11900.144 -1587.4304 0 448300 -1587.5048 -1587.5048 1093.7138 991.59703 960.41986 1329.1244 -1587.5048 0 448400 -1587.5075 -1587.5075 -40.352706 -50.955901 -0.26001716 -69.842199 -1587.5075 0 448500 -1587.5075 -1587.5075 0.34668547 -14.702614 8.7544969 6.9881733 -1587.5075 0 448600 -1587.5075 -1587.5075 -4.3684669 -6.6183478 -3.3923258 -3.0947272 -1587.5075 0 448700 -1587.5075 -1587.5075 -0.62753027 -1.706244 0.02464732 -0.20099416 -1587.5075 0 448800 -1587.5075 -1587.5075 -0.080617505 -0.44559603 0.16644031 0.037303205 -1587.5075 0 448900 -1587.5075 -1587.5075 -0.074057189 0.19978766 -0.14118442 -0.28077481 -1587.5075 0 449000 -1587.5075 -1587.5075 0.018382225 0.016699854 0.029574784 0.0088720384 -1587.5075 0 449100 -1587.5075 -1587.5075 2.1109918e-05 7.9028798e-05 -6.4973116e-06 -9.2017316e-06 -1587.5075 0 449200 -1587.5075 -1587.5075 -3.6417488e-07 -2.7719903e-07 -8.3261516e-08 -7.320641e-07 -1587.5075 0 449277 -1587.5075 -1587.5075 7.4949591e-08 7.4127263e-09 -1.2103974e-07 3.3847578e-07 -1587.5075 0 Loop time of 1.74709 on 1 procs for 1035 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 = -1587.43041892 -1587.50752293 -1587.50752293 Force two-norm initial, final = 14.4358 4.29019e-10 Force max component initial, final = 13.6932 3.89455e-10 Final line search alpha, max atom move = 1 3.89455e-10 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3167 | 1.3167 | 1.3167 | 0.0 | 75.37 Neigh | 0.19157 | 0.19157 | 0.19157 | 0.0 | 10.97 Comm | 0.07141 | 0.07141 | 0.07141 | 0.0 | 4.09 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.02 Modify | 0.0013468 | 0.0013468 | 0.0013468 | 0.0 | 0.08 Other | | 0.1657 | | | 9.48 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: 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 = 183 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 : 449277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449277 -1586.6555 -1586.6555 3835.2218 -1214.2593 1243.133 11476.792 -1586.6555 0 449300 -1586.7178 -1586.7178 196.78201 410.59868 -148.31845 328.06581 -1586.7178 0 449400 -1586.724 -1586.724 320.69849 92.969006 573.17841 295.94805 -1586.724 0 449500 -1586.7247 -1586.7247 -3.0352284 -4.8721026 -2.9055666 -1.3280159 -1586.7247 0 449600 -1586.7247 -1586.7247 2.7927694 1.0057379 6.8896264 0.48294385 -1586.7247 0 449700 -1586.7247 -1586.7247 2.2057495 4.1553621 1.9405017 0.52138466 -1586.7247 0 449800 -1586.7247 -1586.7247 -0.16301351 0.43691774 -0.43499292 -0.49096534 -1586.7247 0 449836 -1586.7247 -1586.7247 0.029717451 0.069469481 -0.026362867 0.046045737 -1586.7247 0 Loop time of 1.13643 on 1 procs for 559 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 = -1586.65551403 -1586.72468715 -1586.72468715 Force two-norm initial, final = 13.8676 0.000127111 Force max component initial, final = 13.2113 8.00076e-05 Final line search alpha, max atom move = 1 8.00076e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75771 | 0.75771 | 0.75771 | 0.0 | 66.67 Neigh | 0.2274 | 0.2274 | 0.2274 | 0.0 | 20.01 Comm | 0.051356 | 0.051356 | 0.051356 | 0.0 | 4.52 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.08 Other | | 0.09881 | | | 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: 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 = 207 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 : 449836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449836 -1585.9848 -1585.9848 3300.0394 -1165.7399 1057.9577 10007.9 -1585.9848 0 449900 -1586.0365 -1586.0365 336.38296 395.34372 391.32667 222.47848 -1586.0365 0 450000 -1586.0384 -1586.0384 3.9940267 76.474227 -118.28405 53.791901 -1586.0384 0 450100 -1586.0384 -1586.0384 7.451392 5.5090256 9.7571008 7.0880497 -1586.0384 0 450200 -1586.0384 -1586.0384 1.9985424 0.61532121 3.8414326 1.5388734 -1586.0384 0 450300 -1586.0384 -1586.0384 0.71792809 1.472246 0.8611814 -0.17964315 -1586.0384 0 450400 -1586.0384 -1586.0384 0.25701876 0.51775141 0.50795375 -0.25464889 -1586.0384 0 450500 -1586.0384 -1586.0384 0.089667839 0.054746495 0.48407244 -0.26981542 -1586.0384 0 450600 -1586.0384 -1586.0384 0.021847433 0.050550388 -0.076231273 0.091223184 -1586.0384 0 450678 -1586.0384 -1586.0384 0.019426987 0.073323864 0.0099150639 -0.024957967 -1586.0384 0 Loop time of 1.51178 on 1 procs for 842 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 = -1585.98483517 -1586.03841667 -1586.03841667 Force two-norm initial, final = 12.1093 9.00604e-05 Force max component initial, final = 11.525 8.44745e-05 Final line search alpha, max atom move = 1 8.44745e-05 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0787 | 1.0787 | 1.0787 | 0.0 | 71.35 Neigh | 0.23304 | 0.23304 | 0.23304 | 0.0 | 15.42 Comm | 0.063743 | 0.063743 | 0.063743 | 0.0 | 4.22 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0011692 | 0.0011692 | 0.0011692 | 0.0 | 0.08 Other | | 0.1349 | | | 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: 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 = 207 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 : 450678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450678 -1585.4311 -1585.4311 2761.1972 -943.26722 856.34224 8370.5167 -1585.4311 0 450700 -1585.465 -1585.465 -75.348287 -273.68809 37.985748 9.6574784 -1585.465 0 450800 -1585.4686 -1585.4686 11.375034 25.524789 31.031176 -22.430864 -1585.4686 0 450900 -1585.4687 -1585.4687 21.200191 -20.589967 49.833979 34.356562 -1585.4687 0 451000 -1585.4687 -1585.4687 -3.2541279 -0.50608131 -3.600911 -5.6553914 -1585.4687 0 451100 -1585.4687 -1585.4687 -0.078630459 -0.085764136 0.0070046728 -0.15713191 -1585.4687 0 451200 -1585.4687 -1585.4687 -0.74985557 -0.10632314 -0.44282454 -1.700419 -1585.4687 0 451300 -1585.4687 -1585.4687 -0.42651343 -0.67043124 0.029873108 -0.63898216 -1585.4687 0 451400 -1585.4687 -1585.4687 0.50922305 0.58296439 -0.1067365 1.0514413 -1585.4687 0 451500 -1585.4687 -1585.4687 0.003345006 -0.17917839 0.2046107 -0.015397291 -1585.4687 0 451600 -1585.4687 -1585.4687 0.00023925563 -1.520007e-05 0.00031099633 0.00042197063 -1585.4687 0 451700 -1585.4687 -1585.4687 -2.2886246e-05 -5.1961385e-05 -8.7003477e-05 7.0306125e-05 -1585.4687 0 451741 -1585.4687 -1585.4687 -2.179398e-08 -4.843181e-07 3.899676e-07 2.8968554e-08 -1585.4687 0 Loop time of 1.91093 on 1 procs for 1063 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 = -1585.43109637 -1585.46868971 -1585.46868971 Force two-norm initial, final = 10.1167 2.28433e-08 Force max component initial, final = 9.6428 6.31867e-09 Final line search alpha, max atom move = 1 6.31867e-09 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3767 | 1.3767 | 1.3767 | 0.0 | 72.04 Neigh | 0.27904 | 0.27904 | 0.27904 | 0.0 | 14.60 Comm | 0.080415 | 0.080415 | 0.080415 | 0.0 | 4.21 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.02 Modify | 0.001436 | 0.001436 | 0.001436 | 0.0 | 0.08 Other | | 0.173 | | | 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: 59492 ave 59492 max 59492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59492 Ave neighs/atom = 512.862 Neighbor list builds = 258 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451741 -1584.9996 -1584.9996 2134.7472 -794.60203 656.07773 6542.766 -1584.9996 0 451800 -1585.022 -1585.022 272.90583 475.89611 136.33734 206.48403 -1585.022 0 451900 -1585.0228 -1585.0228 -8.2744111 -15.116443 10.427889 -20.134679 -1585.0228 0 452000 -1585.0229 -1585.0229 -5.8244576 -9.4402306 -6.8322478 -1.2008944 -1585.0229 0 452100 -1585.0229 -1585.0229 -0.80994119 -1.2098729 -1.1698557 -0.050094977 -1585.0229 0 452200 -1585.0229 -1585.0229 -2.8180041 0.84908634 -1.7764483 -7.5266504 -1585.0229 0 452300 -1585.0229 -1585.0229 0.048525403 -0.087583717 0.050370508 0.18278942 -1585.0229 0 452400 -1585.0229 -1585.0229 -0.067409828 0.072548087 -0.12510751 -0.14967006 -1585.0229 0 452448 -1585.0229 -1585.0229 -0.0057687554 -0.0045332645 -0.0065406056 -0.006232396 -1585.0229 0 Loop time of 1.28096 on 1 procs for 707 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 = -1584.99964213 -1585.02285678 -1585.02285678 Force two-norm initial, final = 7.91223 1.40203e-05 Force max component initial, final = 7.53952 7.53867e-06 Final line search alpha, max atom move = 1 7.53867e-06 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90721 | 0.90721 | 0.90721 | 0.0 | 70.82 Neigh | 0.19963 | 0.19963 | 0.19963 | 0.0 | 15.58 Comm | 0.056929 | 0.056929 | 0.056929 | 0.0 | 4.44 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.08 Other | | 0.1159 | | | 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: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 184 Dangerous builds = 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 : 452448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452448 -1584.6911 -1584.6911 1565.6367 -615.11874 491.62593 4820.4028 -1584.6911 0 452500 -1584.7026 -1584.7026 -16.825915 28.690032 28.505367 -107.67314 -1584.7026 0 452600 -1584.7033 -1584.7033 -23.335947 -43.446113 -37.174851 10.613124 -1584.7033 0 452700 -1584.7033 -1584.7033 -4.0176557 -15.405207 1.5688208 1.783419 -1584.7033 0 452800 -1584.7033 -1584.7033 -1.3740299 -0.70835926 -2.3180083 -1.095722 -1584.7033 0 452900 -1584.7033 -1584.7033 0.18755573 1.0788717 -0.18911856 -0.32708592 -1584.7033 0 453000 -1584.7033 -1584.7033 -0.18514124 -0.25510076 -0.18734269 -0.11298027 -1584.7033 0 453035 -1584.7033 -1584.7033 0.031750776 -0.091632352 0.19523102 -0.0083463386 -1584.7033 0 Loop time of 1.02712 on 1 procs for 587 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 = -1584.69113005 -1584.70333918 -1584.70333918 Force two-norm initial, final = 5.82205 0.000328955 Force max component initial, final = 5.5561 0.000225064 Final line search alpha, max atom move = 1 0.000225064 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75441 | 0.75441 | 0.75441 | 0.0 | 73.45 Neigh | 0.13229 | 0.13229 | 0.13229 | 0.0 | 12.88 Comm | 0.043565 | 0.043565 | 0.043565 | 0.0 | 4.24 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.09 Other | | 0.09572 | | | 9.32 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: 59456 ave 59456 max 59456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59456 Ave neighs/atom = 512.552 Neighbor list builds = 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 : 453035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453035 -1584.5063 -1584.5063 933.31366 -299.33304 276.91368 2822.3603 -1584.5063 0 453100 -1584.5105 -1584.5105 -38.593205 -93.596517 -36.69679 14.513693 -1584.5105 0 453200 -1584.5107 -1584.5107 15.857951 -8.7030808 39.638958 16.637976 -1584.5107 0 453300 -1584.5108 -1584.5108 -1.5935422 -3.4115894 0.20844126 -1.5774784 -1584.5108 0 453400 -1584.5108 -1584.5108 1.676409 2.2105361 3.3679045 -0.54921343 -1584.5108 0 453500 -1584.5108 -1584.5108 -0.03110872 -0.13103786 -0.10883468 0.14654638 -1584.5108 0 453600 -1584.5108 -1584.5108 -0.0076898584 0.026200625 -0.044970529 -0.0042996711 -1584.5108 0 453700 -1584.5108 -1584.5108 0.0012060918 0.005704807 0.0017244398 -0.0038109716 -1584.5108 0 453800 -1584.5108 -1584.5108 4.4177767e-07 -2.2942167e-06 1.2351901e-06 2.3843596e-06 -1584.5108 0 453900 -1584.5108 -1584.5108 -4.0003166e-08 -1.990108e-08 -4.2185444e-08 -5.7922973e-08 -1584.5108 0 453913 -1584.5108 -1584.5108 -1.1901483e-08 -3.9853834e-08 -2.2196257e-08 2.6345642e-08 -1584.5108 0 Loop time of 1.45785 on 1 procs for 878 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 = -1584.50632976 -1584.51075113 -1584.51075113 Force two-norm initial, final = 3.40524 8.20517e-11 Force max component initial, final = 3.2537 4.59502e-11 Final line search alpha, max atom move = 1 4.59502e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1141 | 1.1141 | 1.1141 | 0.0 | 76.42 Neigh | 0.1456 | 0.1456 | 0.1456 | 0.0 | 9.99 Comm | 0.058271 | 0.058271 | 0.058271 | 0.0 | 4.00 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.02 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.08 Other | | 0.1384 | | | 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: 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 = 134 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453913 -1584.4431 -1584.4431 327.01923 -125.74071 119.33489 987.46353 -1584.4431 0 454000 -1584.4436 -1584.4436 -61.161002 -40.842587 -91.169233 -51.471184 -1584.4436 0 454100 -1584.4437 -1584.4437 2.6762038 -1.2021732 4.5697026 4.661082 -1584.4437 0 454200 -1584.4437 -1584.4437 0.75032152 0.11851607 0.7443277 1.3881208 -1584.4437 0 454300 -1584.4437 -1584.4437 0.11541951 0.58977689 0.26685122 -0.51036959 -1584.4437 0 454400 -1584.4437 -1584.4437 -0.0017967497 -0.0051598102 0.0074375589 -0.0076679979 -1584.4437 0 454500 -1584.4437 -1584.4437 7.298672e-06 0.00055875211 -0.00036153191 -0.00017532418 -1584.4437 0 454600 -1584.4437 -1584.4437 2.167272e-05 2.8846241e-06 9.7395788e-05 -3.5262252e-05 -1584.4437 0 454700 -1584.4437 -1584.4437 -4.5818255e-07 -3.3194899e-07 -7.3177544e-07 -3.1082323e-07 -1584.4437 0 454721 -1584.4437 -1584.4437 1.2821832e-07 2.1079942e-07 -2.6037951e-07 4.3423503e-07 -1584.4437 0 Loop time of 1.39259 on 1 procs for 808 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 = -1584.44310519 -1584.44365192 -1584.44365192 Force two-norm initial, final = 1.1963 7.47435e-10 Force max component initial, final = 1.1385 5.00654e-10 Final line search alpha, max atom move = 1 5.00654e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0707 | 1.0707 | 1.0707 | 0.0 | 76.88 Neigh | 0.12288 | 0.12288 | 0.12288 | 0.0 | 8.82 Comm | 0.059489 | 0.059489 | 0.059489 | 0.0 | 4.27 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.02 Modify | 0.0012701 | 0.0012701 | 0.0012701 | 0.0 | 0.09 Other | | 0.138 | | | 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: 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 = 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 : 454721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454721 -1584.5015 -1584.5015 -286.92161 90.083425 -88.753136 -862.09512 -1584.5015 0 454800 -1584.5018 -1584.5018 -16.039494 15.299748 -65.659958 2.2417279 -1584.5018 0 454900 -1584.5019 -1584.5019 1.260016 0.66707804 1.7994948 1.3134751 -1584.5019 0 455000 -1584.5019 -1584.5019 -0.35247397 -0.1002386 -0.40600248 -0.55118082 -1584.5019 0 455100 -1584.5019 -1584.5019 -0.0059774275 -0.017129267 -0.037587429 0.036784414 -1584.5019 0 455200 -1584.5019 -1584.5019 -6.2912044e-06 -1.4898576e-05 1.1728183e-05 -1.5703221e-05 -1584.5019 0 455291 -1584.5019 -1584.5019 -9.5701059e-08 -1.2338715e-07 -8.0984785e-08 -8.2731237e-08 -1584.5019 0 Loop time of 0.96995 on 1 procs for 570 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 = -1584.50146168 -1584.50185768 -1584.50185768 Force two-norm initial, final = 1.03681 2.50825e-10 Force max component initial, final = 0.993997 1.4226e-10 Final line search alpha, max atom move = 1 1.4226e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7277 | 0.7277 | 0.7277 | 0.0 | 75.02 Neigh | 0.10873 | 0.10873 | 0.10873 | 0.0 | 11.21 Comm | 0.041125 | 0.041125 | 0.041125 | 0.0 | 4.24 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.07 Other | | 0.0915 | | | 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: 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 = 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 : 455291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455291 -1584.6819 -1584.6819 -841.18622 349.01712 -282.99538 -2589.5804 -1584.6819 0 455300 -1584.6849 -1584.6849 -1167.5552 -602.40002 -710.19886 -2190.0667 -1584.6849 0 455400 -1584.6857 -1584.6857 -58.152695 7.3716525 -96.588453 -85.241285 -1584.6857 0 455500 -1584.6858 -1584.6858 -0.91086936 -2.0741283 -0.87895543 0.22047565 -1584.6858 0 455600 -1584.6858 -1584.6858 0.27346563 2.9106974 2.7356181 -4.8259187 -1584.6858 0 455700 -1584.6858 -1584.6858 -0.10174608 -0.041693 0.2235829 -0.48712812 -1584.6858 0 455800 -1584.6858 -1584.6858 -0.17622666 -0.093335876 -0.42381673 -0.011527365 -1584.6858 0 455900 -1584.6858 -1584.6858 0.0011825177 0.012138479 0.0068898798 -0.015480806 -1584.6858 0 455931 -1584.6858 -1584.6858 -0.02679059 -0.032162563 -0.053094222 0.0048850147 -1584.6858 0 Loop time of 1.0906 on 1 procs for 640 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 = -1584.68190697 -1584.68576147 -1584.68576147 Force two-norm initial, final = 3.1349 0.000113675 Force max component initial, final = 2.98569 6.121e-05 Final line search alpha, max atom move = 1 6.121e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79913 | 0.79913 | 0.79913 | 0.0 | 73.27 Neigh | 0.14462 | 0.14462 | 0.14462 | 0.0 | 13.26 Comm | 0.046144 | 0.046144 | 0.046144 | 0.0 | 4.23 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.07 Other | | 0.0997 | | | 9.14 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: 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 = 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 : 455931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455931 -1584.9849 -1584.9849 -1367.3096 542.3532 -411.11845 -4233.1634 -1584.9849 0 456000 -1584.9954 -1584.9954 -206.62579 74.971661 -349.34423 -345.5048 -1584.9954 0 456100 -1584.9957 -1584.9957 -2.7747246 -50.966256 -22.658271 65.300353 -1584.9957 0 456200 -1584.9957 -1584.9957 0.62007143 8.3126271 -12.2012 5.7487876 -1584.9957 0 456300 -1584.9957 -1584.9957 0.10207161 -1.3670735 1.1788073 0.49448101 -1584.9957 0 456400 -1584.9957 -1584.9957 0.15876767 0.13085485 0.18112114 0.16432702 -1584.9957 0 456500 -1584.9957 -1584.9957 -0.029786635 -0.059117244 -0.035589648 0.0053469874 -1584.9957 0 456589 -1584.9957 -1584.9957 0.020586822 0.013259426 0.058977151 -0.01047611 -1584.9957 0 Loop time of 1.19073 on 1 procs for 658 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 = -1584.98489237 -1584.99571938 -1584.99571938 Force two-norm initial, final = 5.11958 0.000104514 Force max component initial, final = 4.88017 6.79807e-05 Final line search alpha, max atom move = 1 6.79807e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83003 | 0.83003 | 0.83003 | 0.0 | 69.71 Neigh | 0.20459 | 0.20459 | 0.20459 | 0.0 | 17.18 Comm | 0.052554 | 0.052554 | 0.052554 | 0.0 | 4.41 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.08 Other | | 0.1025 | | | 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: 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 = 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 : 456589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456589 -1585.4111 -1585.4111 -1906.951 695.07816 -574.76262 -5841.1686 -1585.4111 0 456600 -1585.4279 -1585.4279 -186.28767 -215.34638 -128.04685 -215.46979 -1585.4279 0 456700 -1585.4318 -1585.4318 43.584135 70.938221 -16.836967 76.651152 -1585.4318 0 456800 -1585.4319 -1585.4319 1.3403072 -0.2090548 2.1603478 2.0696285 -1585.4319 0 456900 -1585.4319 -1585.4319 14.344835 18.389723 8.9025088 15.742272 -1585.4319 0 457000 -1585.4319 -1585.4319 1.0329916 0.96774472 1.3361506 0.79507941 -1585.4319 0 457100 -1585.4319 -1585.4319 -0.071272144 0.11116479 -0.021908148 -0.30307307 -1585.4319 0 457166 -1585.4319 -1585.4319 -0.048467066 -0.10652491 -0.14242297 0.10354668 -1585.4319 0 Loop time of 1.10459 on 1 procs for 577 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 = -1585.4110741 -1585.4318846 -1585.4318846 Force two-norm initial, final = 7.05884 0.000252733 Force max component initial, final = 6.73277 0.000164128 Final line search alpha, max atom move = 1 0.000164128 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76177 | 0.76177 | 0.76177 | 0.0 | 68.96 Neigh | 0.19506 | 0.19506 | 0.19506 | 0.0 | 17.66 Comm | 0.048981 | 0.048981 | 0.048981 | 0.0 | 4.43 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.08 Other | | 0.09766 | | | 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: 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 = 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 : 457166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457166 -1585.9591 -1585.9591 -2426.8046 807.5104 -742.71488 -7345.2093 -1585.9591 0 457200 -1585.9898 -1585.9898 -117.86401 -136.2389 -140.99993 -76.353208 -1585.9898 0 457300 -1585.9926 -1585.9926 -1.8389026 8.8790784 -26.756433 12.360646 -1585.9926 0 457400 -1585.9927 -1585.9927 1.6481565 1.8979489 3.5246724 -0.47815167 -1585.9927 0 457500 -1585.9927 -1585.9927 -8.3114659 -19.168742 -0.44459715 -5.3210587 -1585.9927 0 457600 -1585.9927 -1585.9927 0.23545505 -0.88894092 2.6606454 -1.0653393 -1585.9927 0 457700 -1585.9927 -1585.9927 -0.13045235 0.19102265 -0.23684003 -0.34553967 -1585.9927 0 457800 -1585.9927 -1585.9927 -0.015681211 -0.054681063 -0.028458783 0.036096212 -1585.9927 0 457813 -1585.9927 -1585.9927 0.013415129 -0.039435233 0.077775906 0.0019047145 -1585.9927 0 Loop time of 1.2459 on 1 procs for 647 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 = -1585.95909822 -1585.9926668 -1585.9926668 Force two-norm initial, final = 8.87115 0.000107484 Force max component initial, final = 8.46439 8.96026e-05 Final line search alpha, max atom move = 1 8.96026e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81478 | 0.81478 | 0.81478 | 0.0 | 65.40 Neigh | 0.27401 | 0.27401 | 0.27401 | 0.0 | 21.99 Comm | 0.053609 | 0.053609 | 0.053609 | 0.0 | 4.30 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.07 Other | | 0.1025 | | | 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: 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 = 258 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 : 457813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457813 -1586.6232 -1586.6232 -2816.7406 996.23916 -852.92115 -8593.5399 -1586.6232 0 457900 -1586.6697 -1586.6697 -153.36091 17.982947 39.031499 -517.09717 -1586.6697 0 458000 -1586.6706 -1586.6706 -13.546545 -18.104723 -11.568514 -10.9664 -1586.6706 0 458100 -1586.6706 -1586.6706 -5.4171267 22.181689 -10.784994 -27.648076 -1586.6706 0 458200 -1586.6706 -1586.6706 -0.64756841 -0.41827741 -1.0469814 -0.47744642 -1586.6706 0 458300 -1586.6706 -1586.6706 0.046696806 0.31638587 -0.22210006 0.045804609 -1586.6706 0 458400 -1586.6706 -1586.6706 -0.039997562 -0.0035081912 -0.069316891 -0.047167603 -1586.6706 0 458500 -1586.6706 -1586.6706 0.013647786 0.026311659 0.00015475416 0.014476944 -1586.6706 0 458600 -1586.6706 -1586.6706 2.9823358e-06 -2.5054148e-06 -1.929489e-05 3.0747312e-05 -1586.6706 0 458690 -1586.6706 -1586.6706 -1.6913867e-07 -7.2487553e-08 -3.2345994e-07 -1.1146851e-07 -1586.6706 0 Loop time of 1.62742 on 1 procs for 877 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 = -1586.62317367 -1586.67059119 -1586.67059119 Force two-norm initial, final = 10.3909 4.45414e-10 Force max component initial, final = 9.89997 3.7252e-10 Final line search alpha, max atom move = 1 3.7252e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1838 | 1.1838 | 1.1838 | 0.0 | 72.74 Neigh | 0.22842 | 0.22842 | 0.22842 | 0.0 | 14.04 Comm | 0.064486 | 0.064486 | 0.064486 | 0.0 | 3.96 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 0.07 Other | | 0.1493 | | | 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: 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 = 207 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 : 458690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458690 -1587.3866 -1587.3866 -3159.5565 1098.6986 -968.00826 -9609.3598 -1587.3866 0 458700 -1587.436 -1587.436 -105.67975 -0.4376054 -553.71079 237.10914 -1587.436 0 458800 -1587.4471 -1587.4471 25.562258 41.499025 64.661905 -29.474156 -1587.4471 0 458900 -1587.4472 -1587.4472 17.38977 -42.716689 49.099822 45.786177 -1587.4472 0 459000 -1587.4473 -1587.4473 5.1815156 -6.2699633 29.760335 -7.9458248 -1587.4473 0 459100 -1587.4473 -1587.4473 1.9054454 3.3181402 2.3840031 0.014192892 -1587.4473 0 459200 -1587.4473 -1587.4473 -1.9124024 0.33158507 -2.7969713 -3.2718208 -1587.4473 0 459300 -1587.4473 -1587.4473 -0.97709163 -1.126461 -0.56106215 -1.2437517 -1587.4473 0 459400 -1587.4473 -1587.4473 0.11952705 0.13441507 0.050340891 0.17382518 -1587.4473 0 459500 -1587.4473 -1587.4473 0.00096949291 -0.0087399044 0.028871271 -0.017222887 -1587.4473 0 459600 -1587.4473 -1587.4473 0.00034599645 0.00071877274 0.00043453687 -0.00011532026 -1587.4473 0 459700 -1587.4473 -1587.4473 -1.1198619e-08 3.7064208e-07 2.1712681e-07 -6.2136474e-07 -1587.4473 0 459800 -1587.4473 -1587.4473 6.0589385e-07 7.3958373e-07 4.3346212e-07 6.4463569e-07 -1587.4473 0 459854 -1587.4473 -1587.4473 3.1528022e-08 5.6653711e-08 -5.7699793e-08 9.5630148e-08 -1587.4473 0 Loop time of 2.05917 on 1 procs for 1164 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 = -1587.38660677 -1587.44725483 -1587.44725483 Force two-norm initial, final = 11.6218 1.47422e-10 Force max component initial, final = 11.0664 1.10135e-10 Final line search alpha, max atom move = 1 1.10135e-10 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.505 | 1.505 | 1.505 | 0.0 | 73.09 Neigh | 0.27646 | 0.27646 | 0.27646 | 0.0 | 13.43 Comm | 0.086745 | 0.086745 | 0.086745 | 0.0 | 4.21 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.02 Modify | 0.0015743 | 0.0015743 | 0.0015743 | 0.0 | 0.08 Other | | 0.189 | | | 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: 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 = 264 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459854 -1588.2166 -1588.2166 -3436.6838 1090.02 -1163.8375 -10236.234 -1588.2166 0 459900 -1588.2824 -1588.2824 126.08912 54.946253 157.17461 166.14651 -1588.2824 0 460000 -1588.2857 -1588.2857 6.695971 -39.711723 7.8387649 51.960871 -1588.2857 0 460100 -1588.2858 -1588.2858 1.3520155 7.8533751 -5.4118697 1.6145411 -1588.2858 0 460200 -1588.2858 -1588.2858 -1.2923705 -36.225195 13.64911 18.698973 -1588.2858 0 460300 -1588.2858 -1588.2858 0.090881259 0.10184416 0.16301016 0.007789451 -1588.2858 0 460400 -1588.2858 -1588.2858 0.019700643 0.58152036 -0.4951075 -0.027310937 -1588.2858 0 460500 -1588.2858 -1588.2858 -0.14946621 -0.22201066 0.14589413 -0.37228211 -1588.2858 0 460600 -1588.2858 -1588.2858 -0.0034260277 -0.27122546 0.17071064 0.090236731 -1588.2858 0 460700 -1588.2858 -1588.2858 0.002050426 -0.0073470521 -0.06800023 0.08149856 -1588.2858 0 460790 -1588.2858 -1588.2858 0.00049481827 0.0041527296 0.0054193357 -0.0080876105 -1588.2858 0 Loop time of 1.62678 on 1 procs for 936 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 = -1588.21663987 -1588.28582087 -1588.28582087 Force two-norm initial, final = 12.3833 3.681e-05 Force max component initial, final = 11.7838 9.31078e-06 Final line search alpha, max atom move = 1 9.31078e-06 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2112 | 1.2112 | 1.2112 | 0.0 | 74.46 Neigh | 0.19343 | 0.19343 | 0.19343 | 0.0 | 11.89 Comm | 0.07016 | 0.07016 | 0.07016 | 0.0 | 4.31 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.02 Modify | 0.0013087 | 0.0013087 | 0.0013087 | 0.0 | 0.08 Other | | 0.1504 | | | 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 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 : 460790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460790 -1589.0506 -1589.0506 -3342.4397 1106.9127 -1190.6392 -9943.5926 -1589.0506 0 460800 -1589.1034 -1589.1034 -1842.4889 3230.3762 -3722.9525 -5034.8904 -1589.1034 0 460900 -1589.1168 -1589.1168 -112.81656 195.64141 -163.29809 -370.79299 -1589.1168 0 461000 -1589.1173 -1589.1173 -0.91845174 3.7455759 -0.69005999 -5.8108711 -1589.1173 0 461100 -1589.1173 -1589.1173 0.72304098 -1.5824714 3.3651933 0.38640106 -1589.1173 0 461200 -1589.1173 -1589.1173 0.11677528 -0.51894999 0.48565284 0.38362301 -1589.1173 0 461277 -1589.1173 -1589.1173 0.0034713277 0.023827888 -0.024866139 0.011452234 -1589.1173 0 Loop time of 1.02717 on 1 procs for 487 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 = -1589.05062023 -1589.11730056 -1589.11730056 Force two-norm initial, final = 12.0517 5.10816e-05 Force max component initial, final = 11.4422 2.86051e-05 Final line search alpha, max atom move = 1 2.86051e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64731 | 0.64731 | 0.64731 | 0.0 | 63.02 Neigh | 0.24572 | 0.24572 | 0.24572 | 0.0 | 23.92 Comm | 0.049035 | 0.049035 | 0.049035 | 0.0 | 4.77 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.07 Other | | 0.0842 | | | 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 224 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461277 -1589.7853 -1589.7853 -2952.3 974.25223 -1177.6748 -8653.4775 -1589.7853 0 461300 -1589.8287 -1589.8287 461.50218 300.97255 301.82888 781.7051 -1589.8287 0 461400 -1589.8349 -1589.8349 -69.724554 -129.62402 68.580663 -148.13031 -1589.8349 0 461500 -1589.8351 -1589.8351 18.162154 32.256074 16.101382 6.1290073 -1589.8351 0 461600 -1589.8351 -1589.8351 -4.166582 -11.510452 0.41256622 -1.4018597 -1589.8351 0 461700 -1589.8351 -1589.8351 0.91096275 0.39101926 1.1832937 1.1585753 -1589.8351 0 461800 -1589.8351 -1589.8351 0.02807494 0.0383024 0.042044296 0.003878125 -1589.8351 0 461900 -1589.8351 -1589.8351 0.014133689 0.0041174405 -0.013133333 0.051416958 -1589.8351 0 462000 -1589.8351 -1589.8351 0.0013509809 0.0033859625 -0.025903201 0.026570182 -1589.8351 0 462100 -1589.8351 -1589.8351 7.2799267e-06 0.00010208124 -0.000203409 0.00012316754 -1589.8351 0 462200 -1589.8351 -1589.8351 7.1497117e-07 2.7603175e-07 1.4322628e-06 4.3661894e-07 -1589.8351 0 462226 -1589.8351 -1589.8351 8.7950387e-08 6.5227156e-08 2.8432452e-09 1.9578076e-07 -1589.8351 0 Loop time of 1.6777 on 1 procs for 949 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 = -1589.78527006 -1589.83509477 -1589.83509477 Force two-norm initial, final = 10.5049 2.73576e-10 Force max component initial, final = 9.95387 2.25217e-10 Final line search alpha, max atom move = 1 2.25217e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2492 | 1.2492 | 1.2492 | 0.0 | 74.46 Neigh | 0.2002 | 0.2002 | 0.2002 | 0.0 | 11.93 Comm | 0.072371 | 0.072371 | 0.072371 | 0.0 | 4.31 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.02 Modify | 0.0013745 | 0.0013745 | 0.0013745 | 0.0 | 0.08 Other | | 0.1542 | | | 9.19 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: 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 = 182 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 : 462226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462226 -1590.2816 -1590.2816 -1882.9439 888.39722 -945.61506 -5591.6138 -1590.2816 0 462300 -1590.3023 -1590.3023 -44.510115 43.930647 -146.07095 -31.390043 -1590.3023 0 462400 -1590.3028 -1590.3028 5.139682 -3.0112334 12.89525 5.5350293 -1590.3028 0 462500 -1590.3028 -1590.3028 -5.3219073 -8.7674904 0.26536289 -7.4635944 -1590.3028 0 462600 -1590.3028 -1590.3028 -3.6141603 -3.2435687 -7.7330618 0.13414953 -1590.3028 0 462700 -1590.3028 -1590.3028 -0.56747598 -0.63457934 -0.26560333 -0.80224528 -1590.3028 0 462800 -1590.3028 -1590.3028 0.1025833 0.14814312 0.069172513 0.090434258 -1590.3028 0 462900 -1590.3028 -1590.3028 -0.03204271 -0.077156295 0.02523439 -0.044206225 -1590.3028 0 463000 -1590.3028 -1590.3028 -0.0045264227 -0.0049246501 -0.0048957419 -0.0037588762 -1590.3028 0 463100 -1590.3028 -1590.3028 -1.238873e-06 -8.2285842e-07 -1.3278124e-06 -1.5659481e-06 -1590.3028 0 463200 -1590.3028 -1590.3028 -4.3644354e-07 -6.8545871e-07 -2.8672937e-07 -3.3714253e-07 -1590.3028 0 463226 -1590.3028 -1590.3028 -4.1278996e-07 -6.10883e-07 -2.2148796e-07 -4.0599892e-07 -1590.3028 0 Loop time of 1.78195 on 1 procs for 1000 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 = -1590.28160276 -1590.30282331 -1590.30282331 Force two-norm initial, final = 6.8694 8.86026e-10 Force max component initial, final = 6.42981 7.02226e-10 Final line search alpha, max atom move = 1 7.02226e-10 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3243 | 1.3243 | 1.3243 | 0.0 | 74.32 Neigh | 0.21479 | 0.21479 | 0.21479 | 0.0 | 12.05 Comm | 0.074689 | 0.074689 | 0.074689 | 0.0 | 4.19 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.02 Modify | 0.0016289 | 0.0016289 | 0.0016289 | 0.0 | 0.09 Other | | 0.1662 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 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 : 463226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463226 -1590.3974 -1590.3974 -392.89948 607.1673 -570.54804 -1215.3177 -1590.3974 0 463300 -1590.3984 -1590.3984 -0.60474344 2.9899588 1.5667728 -6.3709619 -1590.3984 0 463400 -1590.3984 -1590.3984 3.2938283 11.339387 -4.6323521 3.1744505 -1590.3984 0 463500 -1590.3984 -1590.3984 2.0639903 2.8348363 3.7387745 -0.38164 -1590.3984 0 463600 -1590.3984 -1590.3984 -0.3158454 -0.53041566 -0.3192291 -0.097891433 -1590.3984 0 463700 -1590.3984 -1590.3984 0.064512933 0.040610746 0.096103839 0.056824215 -1590.3984 0 463800 -1590.3984 -1590.3984 0.0021900451 0.0037900823 0.0014790557 0.0013009973 -1590.3984 0 463900 -1590.3984 -1590.3984 0.0020579518 0.0033644684 0.0011073129 0.0017020741 -1590.3984 0 464000 -1590.3984 -1590.3984 7.9811518e-07 5.949134e-08 5.0597707e-06 -2.7249164e-06 -1590.3984 0 464100 -1590.3984 -1590.3984 -1.1335104e-07 -2.047422e-07 -3.1360025e-08 -1.039509e-07 -1590.3984 0 464134 -1590.3984 -1590.3984 -5.5914405e-08 -9.8339075e-08 -2.0988672e-07 1.4048258e-07 -1590.3984 0 Loop time of 1.46986 on 1 procs for 908 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 = -1590.39744693 -1590.39844381 -1590.39844381 Force two-norm initial, final = 1.74396 3.15044e-10 Force max component initial, final = 1.39722 2.41302e-10 Final line search alpha, max atom move = 1 2.41302e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1754 | 1.1754 | 1.1754 | 0.0 | 79.97 Neigh | 0.092989 | 0.092989 | 0.092989 | 0.0 | 6.33 Comm | 0.056775 | 0.056775 | 0.056775 | 0.0 | 3.86 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.02 Modify | 0.0012414 | 0.0012414 | 0.0012414 | 0.0 | 0.08 Other | | 0.1431 | | | 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: 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 = 89 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464134 -1590.0711 -1590.0711 1401.0495 276.23196 -96.069793 4022.9863 -1590.0711 0 464200 -1590.0807 -1590.0807 17.494457 -22.143305 62.893707 11.732967 -1590.0807 0 464300 -1590.081 -1590.081 7.4915192 1.3652199 15.047526 6.0618115 -1590.081 0 464400 -1590.081 -1590.081 7.3686656 13.505211 5.5402529 3.0605334 -1590.081 0 464500 -1590.081 -1590.081 3.2287808 6.7543435 2.3393404 0.59265845 -1590.081 0 464600 -1590.081 -1590.081 0.11690084 0.31551543 0.015301836 0.019885269 -1590.081 0 464668 -1590.081 -1590.081 -0.0081997602 -0.071132233 -0.0037699605 0.050302913 -1590.081 0 Loop time of 1.04043 on 1 procs for 534 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 = -1590.07113508 -1590.08102606 -1590.08102606 Force two-norm initial, final = 4.83424 0.000148374 Force max component initial, final = 4.62494 8.17894e-05 Final line search alpha, max atom move = 1 8.17894e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71616 | 0.71616 | 0.71616 | 0.0 | 68.83 Neigh | 0.18558 | 0.18558 | 0.18558 | 0.0 | 17.84 Comm | 0.045746 | 0.045746 | 0.045746 | 0.0 | 4.40 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.09 Other | | 0.09189 | | | 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: 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 = 176 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464668 -1589.3744 -1589.3744 3020.7983 -98.425536 380.60621 8780.2142 -1589.3744 0 464700 -1589.4164 -1589.4164 -493.21412 -649.5924 -97.737363 -732.31259 -1589.4164 0 464800 -1589.4194 -1589.4194 -55.506035 -19.708441 -95.632984 -51.176679 -1589.4194 0 464900 -1589.4195 -1589.4195 4.066376 -8.6364807 -3.1016277 23.937236 -1589.4195 0 465000 -1589.4195 -1589.4195 -5.5039401 33.730542 -33.7085 -16.533862 -1589.4195 0 465100 -1589.4195 -1589.4195 0.056549309 0.10098667 0.027261664 0.041399594 -1589.4195 0 465200 -1589.4195 -1589.4195 0.000629978 0.00078751522 0.00046395486 0.00063846391 -1589.4195 0 465300 -1589.4195 -1589.4195 0.00024681267 0.00012600673 0.00036108602 0.00025334526 -1589.4195 0 465400 -1589.4195 -1589.4195 3.2275128e-08 -3.2159752e-07 4.816494e-07 -6.3226491e-08 -1589.4195 0 465460 -1589.4195 -1589.4195 -1.0541423e-06 -1.0938874e-06 -9.5899502e-07 -1.1095445e-06 -1589.4195 0 Loop time of 1.47609 on 1 procs for 792 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 = -1589.37440436 -1589.41949817 -1589.41949817 Force two-norm initial, final = 10.5363 2.14672e-09 Force max component initial, final = 10.0953 1.27565e-09 Final line search alpha, max atom move = 1 1.27565e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0375 | 1.0375 | 1.0375 | 0.0 | 70.29 Neigh | 0.24158 | 0.24158 | 0.24158 | 0.0 | 16.37 Comm | 0.063237 | 0.063237 | 0.063237 | 0.0 | 4.28 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.02 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.07 Other | | 0.1324 | | | 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: 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 = 224 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 : 465460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465460 -1588.4677 -1588.4677 4083.7062 -568.13856 686.49278 12132.765 -1588.4677 0 465500 -1588.5438 -1588.5438 41.592173 844.43739 718.13277 -1437.7936 -1588.5438 0 465600 -1588.5486 -1588.5486 7.6507857 39.761454 20.030217 -36.839314 -1588.5486 0 465700 -1588.5487 -1588.5487 -3.3911995 -6.9034066 29.389058 -32.65925 -1588.5487 0 465800 -1588.5487 -1588.5487 -2.3561758 -3.2002992 -0.26811632 -3.6001118 -1588.5487 0 465900 -1588.5487 -1588.5487 2.0597844 4.2145172 0.10223767 1.8625984 -1588.5487 0 466000 -1588.5487 -1588.5487 0.3415763 -0.10875725 0.39056013 0.74292602 -1588.5487 0 466100 -1588.5487 -1588.5487 0.035661855 0.031546898 0.072808069 0.0026305974 -1588.5487 0 466200 -1588.5487 -1588.5487 0.043901659 -0.0020468604 0.073621471 0.060130367 -1588.5487 0 466300 -1588.5487 -1588.5487 1.6616453e-05 3.8676041e-05 6.6220211e-05 -5.5046893e-05 -1588.5487 0 466400 -1588.5487 -1588.5487 -3.2348273e-07 3.3505298e-07 -3.8463829e-07 -9.2086289e-07 -1588.5487 0 466500 -1588.5487 -1588.5487 -1.3175194e-07 -1.7832679e-07 -2.1396232e-07 -2.966706e-09 -1588.5487 0 466519 -1588.5487 -1588.5487 2.7440332e-08 7.0261638e-08 1.3801622e-08 -1.7422635e-09 -1588.5487 0 Loop time of 1.90279 on 1 procs for 1059 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 = -1588.46766862 -1588.54866353 -1588.54866353 Force two-norm initial, final = 14.5676 1.06187e-10 Force max component initial, final = 13.9541 8.08523e-11 Final line search alpha, max atom move = 1 8.08523e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4025 | 1.4025 | 1.4025 | 0.0 | 73.71 Neigh | 0.24536 | 0.24536 | 0.24536 | 0.0 | 12.89 Comm | 0.079367 | 0.079367 | 0.079367 | 0.0 | 4.17 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.02 Modify | 0.0015862 | 0.0015862 | 0.0015862 | 0.0 | 0.08 Other | | 0.1736 | | | 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: 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 = 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 : 466519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466519 -1587.5016 -1587.5016 4568.5474 -739.21669 838.19475 13606.664 -1587.5016 0 466600 -1587.5987 -1587.5987 67.712513 50.744698 -20.358288 172.75113 -1587.5987 0 466700 -1587.6006 -1587.6006 3.8319712 -2.4776849 11.367543 2.6060551 -1587.6006 0 466800 -1587.6006 -1587.6006 -5.7133405 -8.8751638 -7.2519118 -1.0129458 -1587.6006 0 466900 -1587.6006 -1587.6006 2.5346627 -1.0401376 2.0749218 6.569204 -1587.6006 0 467000 -1587.6006 -1587.6006 -1.2068601 -0.72579577 -1.2102439 -1.6845407 -1587.6006 0 467100 -1587.6006 -1587.6006 0.28943805 0.21466195 0.0093612892 0.6442909 -1587.6006 0 467200 -1587.6006 -1587.6006 0.085343196 0.44756823 -0.053936184 -0.13760246 -1587.6006 0 467300 -1587.6006 -1587.6006 0.0031648261 -0.023367135 -0.042702309 0.075563922 -1587.6006 0 467400 -1587.6006 -1587.6006 -0.019848362 -0.024041223 -0.0025186431 -0.03298522 -1587.6006 0 467500 -1587.6006 -1587.6006 0.0067804085 0.0051232376 0.0097508673 0.0054671207 -1587.6006 0 467600 -1587.6006 -1587.6006 0.0066798415 0.0071478629 0.0058092206 0.0070824409 -1587.6006 0 467660 -1587.6006 -1587.6006 8.8847055e-07 6.9909292e-07 9.1926846e-07 1.0470503e-06 -1587.6006 0 Loop time of 1.99189 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 = -1587.5016354 -1587.60063765 -1587.60063765 Force two-norm initial, final = 16.3416 3.77267e-09 Force max component initial, final = 15.6554 1.20463e-09 Final line search alpha, max atom move = 1 1.20463e-09 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4929 | 1.4929 | 1.4929 | 0.0 | 74.95 Neigh | 0.22059 | 0.22059 | 0.22059 | 0.0 | 11.07 Comm | 0.087135 | 0.087135 | 0.087135 | 0.0 | 4.37 Output | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.02 Modify | 0.001883 | 0.001883 | 0.001883 | 0.0 | 0.09 Other | | 0.1889 | | | 9.48 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: 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 = 205 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 : 467660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467660 -1586.5749 -1586.5749 4458.5436 -1032.1143 838.77765 13568.967 -1586.5749 0 467700 -1586.6671 -1586.6671 491.98324 1057.5968 140.79528 277.55768 -1586.6671 0 467800 -1586.6718 -1586.6718 -71.805457 -132.02603 -60.604627 -22.785712 -1586.6718 0 467900 -1586.6721 -1586.6721 -7.5670841 3.5165374 -0.17163666 -26.046153 -1586.6721 0 468000 -1586.6721 -1586.6721 -3.5634415 0.49780611 -1.5564872 -9.6316435 -1586.6721 0 468100 -1586.6721 -1586.6721 0.66132852 -6.1200403 6.834858 1.2691678 -1586.6721 0 468200 -1586.6721 -1586.6721 0.62384813 2.8440644 1.8663946 -2.8389146 -1586.6721 0 468300 -1586.6721 -1586.6721 -0.038811226 -0.051644502 0.088386524 -0.1531757 -1586.6721 0 468400 -1586.6721 -1586.6721 7.393695e-06 1.259669e-05 -1.8736083e-06 1.1458003e-05 -1586.6721 0 468500 -1586.6721 -1586.6721 -9.6910423e-07 1.883559e-06 -2.2950085e-06 -2.4958633e-06 -1586.6721 0 468535 -1586.6721 -1586.6721 3.0932171e-08 6.5054375e-08 5.316411e-08 -2.5421974e-08 -1586.6721 0 Loop time of 1.65359 on 1 procs for 875 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 = -1586.57494575 -1586.67211748 -1586.67211748 Force two-norm initial, final = 16.3138 1.26774e-10 Force max component initial, final = 15.6191 7.49261e-11 Final line search alpha, max atom move = 1 7.49261e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1589 | 1.1589 | 1.1589 | 0.0 | 70.08 Neigh | 0.26954 | 0.26954 | 0.26954 | 0.0 | 16.30 Comm | 0.07483 | 0.07483 | 0.07483 | 0.0 | 4.53 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.02 Modify | 0.0013885 | 0.0013885 | 0.0013885 | 0.0 | 0.08 Other | | 0.1486 | | | 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: 59583 ave 59583 max 59583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59583 Ave neighs/atom = 513.647 Neighbor list builds = 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 : 468535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468535 -1585.7387 -1585.7387 4238.109 -994.50348 888.45398 12820.377 -1585.7387 0 468600 -1585.82 -1585.82 80.036373 17.609315 141.29913 81.200675 -1585.82 0 468700 -1585.823 -1585.823 105.71478 4.3250695 96.359893 216.45938 -1585.823 0 468800 -1585.823 -1585.823 -10.220359 -0.22053937 -14.141382 -16.299155 -1585.823 0 468900 -1585.823 -1585.823 1.3656593 -0.60405268 2.8116411 1.8893895 -1585.823 0 469000 -1585.823 -1585.823 1.9902883 1.5107307 0.75746588 3.7026682 -1585.823 0 469100 -1585.823 -1585.823 -0.40630456 0.16726887 0.61350035 -1.9996829 -1585.823 0 469200 -1585.823 -1585.823 -0.58054202 0.3363129 -1.4759511 -0.60198787 -1585.823 0 469300 -1585.823 -1585.823 0.16714381 0.21149231 0.1524765 0.13746262 -1585.823 0 469400 -1585.823 -1585.823 0.072090834 0.060091995 0.066631907 0.0895486 -1585.823 0 469500 -1585.823 -1585.823 0.016870323 0.06072125 -0.021674758 0.011564476 -1585.823 0 469600 -1585.823 -1585.823 0.006779595 0.001548422 0.0057444285 0.013045934 -1585.823 0 469700 -1585.823 -1585.823 5.4575358e-05 0.00010084651 3.0178493e-05 3.2701073e-05 -1585.823 0 469770 -1585.823 -1585.823 -1.3802504e-07 -1.0078105e-07 -1.6136053e-08 -2.9715802e-07 -1585.823 0 Loop time of 2.24151 on 1 procs for 1235 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 = -1585.73868417 -1585.82300887 -1585.82300887 Force two-norm initial, final = 15.4006 4.92576e-10 Force max component initial, final = 14.7642 3.42202e-10 Final line search alpha, max atom move = 1 3.42202e-10 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6644 | 1.6644 | 1.6644 | 0.0 | 74.25 Neigh | 0.26684 | 0.26684 | 0.26684 | 0.0 | 11.90 Comm | 0.096148 | 0.096148 | 0.096148 | 0.0 | 4.29 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.02 Modify | 0.0021574 | 0.0021574 | 0.0021574 | 0.0 | 0.10 Other | | 0.2115 | | | 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: 59583 ave 59583 max 59583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59583 Ave neighs/atom = 513.647 Neighbor list builds = 237 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469770 -1585.0185 -1585.0185 3610.2616 -1004.48 715.57859 11119.686 -1585.0185 0 469800 -1585.0779 -1585.0779 -800.90336 -885.10791 -1151.7032 -365.89901 -1585.0779 0 469900 -1585.0833 -1585.0833 49.022495 121.43297 -1.2209419 26.855454 -1585.0833 0 470000 -1585.0834 -1585.0834 2.2374341 -1.4218411 5.8076548 2.3264888 -1585.0834 0 470100 -1585.0834 -1585.0834 2.7522186 0.077970454 1.1651288 7.0135566 -1585.0834 0 470200 -1585.0834 -1585.0834 0.45455285 -3.1007725 3.4995736 0.96485754 -1585.0834 0 470300 -1585.0834 -1585.0834 2.1039145 1.8396334 2.5696008 1.9025092 -1585.0834 0 470385 -1585.0834 -1585.0834 -0.12768096 -0.15418359 -0.080426622 -0.14843267 -1585.0834 0 Loop time of 1.22079 on 1 procs for 615 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1585.01849839 -1585.08338973 -1585.08338973 Force two-norm initial, final = 13.3754 0.000318865 Force max component initial, final = 12.8113 0.000177721 Final line search alpha, max atom move = 1 0.000177721 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81988 | 0.81988 | 0.81988 | 0.0 | 67.16 Neigh | 0.23907 | 0.23907 | 0.23907 | 0.0 | 19.58 Comm | 0.055655 | 0.055655 | 0.055655 | 0.0 | 4.56 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.02 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.09 Other | | 0.1049 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59479 ave 59479 max 59479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59479 Ave neighs/atom = 512.75 Neighbor list builds = 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 : 470385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470385 -1584.4195 -1584.4195 3067.8796 -902.36039 609.66731 9496.3318 -1584.4195 0 470400 -1584.458 -1584.458 -2065.0252 1186.7134 -5385.9431 -1995.8459 -1584.458 0 470500 -1584.4658 -1584.4658 34.753576 -139.73723 -125.47218 369.47015 -1584.4658 0 470600 -1584.4661 -1584.4661 -1.3303538 -25.252663 18.380122 2.8814791 -1584.4661 0 470700 -1584.4661 -1584.4661 -11.014312 -11.731109 -11.798963 -9.5128642 -1584.4661 0 470800 -1584.4661 -1584.4661 0.62600759 0.42883642 0.62715377 0.82203258 -1584.4661 0 470900 -1584.4661 -1584.4661 0.00052578706 0.047740177 0.16448241 -0.21064523 -1584.4661 0 471000 -1584.4661 -1584.4661 -0.47447418 -0.82076822 -0.61109336 0.008439052 -1584.4661 0 471100 -1584.4661 -1584.4661 0.04393906 0.055414447 0.029384273 0.047018459 -1584.4661 0 471107 -1584.4661 -1584.4661 -0.036536401 -0.022145855 -0.049716494 -0.037746854 -1584.4661 0 Loop time of 1.39611 on 1 procs for 722 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 = -1584.41947324 -1584.46606784 -1584.46606784 Force two-norm initial, final = 11.4124 0.000128801 Force max component initial, final = 10.9453 5.73202e-05 Final line search alpha, max atom move = 1 5.73202e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96348 | 0.96348 | 0.96348 | 0.0 | 69.01 Neigh | 0.24231 | 0.24231 | 0.24231 | 0.0 | 17.36 Comm | 0.064651 | 0.064651 | 0.064651 | 0.0 | 4.63 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.02 Modify | 0.0012739 | 0.0012739 | 0.0012739 | 0.0 | 0.09 Other | | 0.1241 | | | 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: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 220 Dangerous builds = 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 : 471107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471107 -1583.944 -1583.944 2412.1006 -735.22863 473.35028 7498.1801 -1583.944 0 471200 -1583.9735 -1583.9735 -20.28501 10.949649 -23.112467 -48.692213 -1583.9735 0 471300 -1583.9738 -1583.9738 3.2151144 1.5980052 4.50272 3.544618 -1583.9738 0 471400 -1583.9738 -1583.9738 0.62421356 0.9908412 0.1253236 0.75647588 -1583.9738 0 471500 -1583.9738 -1583.9738 0.67552977 0.15422947 1.1415687 0.73079111 -1583.9738 0 471600 -1583.9738 -1583.9738 0.02150053 0.048452731 0.062456496 -0.046407636 -1583.9738 0 471700 -1583.9738 -1583.9738 5.6151949e-06 -9.0671474e-06 2.7267441e-05 -1.354709e-06 -1583.9738 0 471790 -1583.9738 -1583.9738 2.3948966e-06 -2.1177404e-06 2.7254507e-06 6.5769794e-06 -1583.9738 0 Loop time of 1.2924 on 1 procs for 683 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 = -1583.9439932 -1583.9738475 -1583.9738475 Force two-norm initial, final = 9.0176 8.58445e-09 Force max component initial, final = 8.64527 7.58311e-09 Final line search alpha, max atom move = 1 7.58311e-09 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90138 | 0.90138 | 0.90138 | 0.0 | 69.75 Neigh | 0.21597 | 0.21597 | 0.21597 | 0.0 | 16.71 Comm | 0.058262 | 0.058262 | 0.058262 | 0.0 | 4.51 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.08 Other | | 0.1155 | | | 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: 59412 ave 59412 max 59412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59412 Ave neighs/atom = 512.172 Neighbor list builds = 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 : 471790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471790 -1583.5896 -1583.5896 1748.7055 -653.15538 326.32813 5572.9436 -1583.5896 0 471800 -1583.6029 -1583.6029 1228.0109 2282.8011 699.81457 701.41717 -1583.6029 0 471900 -1583.6062 -1583.6062 -4.722402 28.613063 30.18384 -72.964109 -1583.6062 0 472000 -1583.6064 -1583.6064 -5.7073094 -8.914693 -0.88531798 -7.3219172 -1583.6064 0 472100 -1583.6064 -1583.6064 -0.55578059 3.6850961 -8.0261498 2.6737119 -1583.6064 0 472200 -1583.6064 -1583.6064 1.5689578 3.5537233 2.8124378 -1.6592877 -1583.6064 0 472300 -1583.6064 -1583.6064 -0.14471669 -0.41621067 0.093888516 -0.11182793 -1583.6064 0 472394 -1583.6064 -1583.6064 -0.28085409 -0.035953629 -0.34470527 -0.46190339 -1583.6064 0 Loop time of 1.10555 on 1 procs for 604 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 = -1583.58963198 -1583.60637207 -1583.60637207 Force two-norm initial, final = 6.71278 0.000713661 Force max component initial, final = 6.4273 0.000532713 Final line search alpha, max atom move = 1 0.000532713 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77159 | 0.77159 | 0.77159 | 0.0 | 69.79 Neigh | 0.19053 | 0.19053 | 0.19053 | 0.0 | 17.23 Comm | 0.046742 | 0.046742 | 0.046742 | 0.0 | 4.23 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.07 Other | | 0.09568 | | | 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 170 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 : 472394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472394 -1583.3542 -1583.3542 1177.5771 -422.89269 235.35186 3720.2721 -1583.3542 0 472400 -1583.359 -1583.359 -338.29342 -337.65865 77.762411 -754.98403 -1583.359 0 472500 -1583.3618 -1583.3618 -90.770073 -61.1642 -141.71178 -69.434241 -1583.3618 0 472600 -1583.3618 -1583.3618 -1.3046379 -3.0575307 2.1305811 -2.9869641 -1583.3618 0 472700 -1583.3618 -1583.3618 -1.062678 1.4975891 -4.353467 -0.33215608 -1583.3618 0 472800 -1583.3618 -1583.3618 -0.5882942 0.88679478 -3.7243018 1.0726245 -1583.3618 0 472900 -1583.3618 -1583.3618 -0.041923197 0.13645462 -0.10539221 -0.156832 -1583.3618 0 473000 -1583.3618 -1583.3618 -0.015933103 0.012333702 -0.022037821 -0.038095188 -1583.3618 0 473007 -1583.3618 -1583.3618 0.11196432 0.13856402 0.062756613 0.13457231 -1583.3618 0 Loop time of 1.11473 on 1 procs for 613 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 = -1583.35423925 -1583.36178788 -1583.36178788 Force two-norm initial, final = 4.47818 0.00024302 Force max component initial, final = 4.2915 0.000159865 Final line search alpha, max atom move = 1 0.000159865 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79978 | 0.79978 | 0.79978 | 0.0 | 71.75 Neigh | 0.16256 | 0.16256 | 0.16256 | 0.0 | 14.58 Comm | 0.048549 | 0.048549 | 0.048549 | 0.0 | 4.36 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.08 Other | | 0.1027 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 473007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473007 -1583.2363 -1583.2363 612.78834 -155.04633 116.86441 1876.5469 -1583.2363 0 473100 -1583.2383 -1583.2383 -39.314841 -1.5556949 -138.12069 21.731857 -1583.2383 0 473200 -1583.2383 -1583.2383 -0.94034828 -0.7223778 -0.78171869 -1.3169483 -1583.2383 0 473300 -1583.2383 -1583.2383 -0.71534718 0.043378916 0.56556711 -2.7549876 -1583.2383 0 473400 -1583.2383 -1583.2383 0.011720012 0.12498192 -0.046411804 -0.043410084 -1583.2383 0 473435 -1583.2383 -1583.2383 -0.19972684 -0.30910031 -0.078297646 -0.21178256 -1583.2383 0 Loop time of 0.781725 on 1 procs for 428 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1583.23633607 -1583.23827569 -1583.23827569 Force two-norm initial, final = 2.25206 0.000449184 Force max component initial, final = 2.165 0.000356641 Final line search alpha, max atom move = 1 0.000356641 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55947 | 0.55947 | 0.55947 | 0.0 | 71.57 Neigh | 0.11339 | 0.11339 | 0.11339 | 0.0 | 14.50 Comm | 0.035269 | 0.035269 | 0.035269 | 0.0 | 4.51 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.09 Other | | 0.07275 | | | 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: 59394 ave 59394 max 59394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59394 Ave neighs/atom = 512.017 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 : 473435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473435 -1583.2343 -1583.2343 9.4158256 -21.134025 18.268037 31.113464 -1583.2343 0 473500 -1583.2343 -1583.2343 -0.029682962 -0.13435404 -0.024979939 0.070285094 -1583.2343 0 473600 -1583.2343 -1583.2343 0.001418675 -0.019975423 0.045500299 -0.021268851 -1583.2343 0 473700 -1583.2343 -1583.2343 -1.6524362e-06 6.2739152e-06 -6.712064e-07 -1.0560017e-05 -1583.2343 0 473800 -1583.2343 -1583.2343 -8.1246043e-07 -1.0471178e-06 -1.5425057e-06 1.5224223e-07 -1583.2343 0 473874 -1583.2343 -1583.2343 1.2013231e-08 2.4922629e-10 2.4961132e-08 1.0829333e-08 -1583.2343 0 Loop time of 0.667824 on 1 procs for 439 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 = -1583.2342587 -1583.23426067 -1583.23426067 Force two-norm initial, final = 0.0524201 3.43907e-11 Force max component initial, final = 0.0358987 2.88002e-11 Final line search alpha, max atom move = 1 2.88002e-11 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56599 | 0.56599 | 0.56599 | 0.0 | 84.75 Neigh | 0.0049968 | 0.0049968 | 0.0049968 | 0.0 | 0.75 Comm | 0.02505 | 0.02505 | 0.02505 | 0.0 | 3.75 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.03 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.08 Other | | 0.07102 | | | 10.63 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: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 Neighbor list builds = 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 : 473874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473874 -1583.3489 -1583.3489 -513.05402 231.5523 -102.00467 -1668.7097 -1583.3489 0 473900 -1583.3503 -1583.3503 214.88435 248.42418 183.96761 212.26126 -1583.3503 0 474000 -1583.3505 -1583.3505 3.6054261 -1.3563556 23.265328 -11.092694 -1583.3505 0 474100 -1583.3505 -1583.3505 0.56516233 1.129292 -0.29288825 0.8590832 -1583.3505 0 474200 -1583.3505 -1583.3505 0.25680394 0.27240369 -0.10765189 0.60566003 -1583.3505 0 474300 -1583.3505 -1583.3505 0.12480501 0.13001995 0.1298649 0.11453017 -1583.3505 0 474400 -1583.3505 -1583.3505 -0.011478496 -0.014131648 -0.0098114675 -0.010492371 -1583.3505 0 474404 -1583.3505 -1583.3505 0.0081355782 -0.0058592602 0.017850325 0.01241567 -1583.3505 0 Loop time of 1.09618 on 1 procs for 530 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 = -1583.34891492 -1583.3505229 -1583.3505229 Force two-norm initial, final = 2.01512 2.62436e-05 Force max component initial, final = 1.92536 2.05945e-05 Final line search alpha, max atom move = 1 2.05945e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78669 | 0.78669 | 0.78669 | 0.0 | 71.77 Neigh | 0.14252 | 0.14252 | 0.14252 | 0.0 | 13.00 Comm | 0.060143 | 0.060143 | 0.060143 | 0.0 | 5.49 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.08 Other | | 0.1058 | | | 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: 59413 ave 59413 max 59413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59413 Ave neighs/atom = 512.181 Neighbor list builds = 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 : 474404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474404 -1583.5802 -1583.5802 -1065.608 390.03594 -205.41495 -3381.445 -1583.5802 0 474500 -1583.5869 -1583.5869 -134.69238 -237.72387 -165.66831 -0.68496369 -1583.5869 0 474600 -1583.5869 -1583.5869 -7.429251 -19.920655 -11.559584 9.1924859 -1583.5869 0 474700 -1583.5869 -1583.5869 -0.021294987 1.5330992 -0.27337701 -1.3236072 -1583.5869 0 474800 -1583.5869 -1583.5869 -1.9187236 -4.7870432 -0.22922513 -0.73990254 -1583.5869 0 474900 -1583.5869 -1583.5869 0.26944226 0.27436784 0.23814651 0.29581242 -1583.5869 0 475000 -1583.5869 -1583.5869 0.0011359142 0.0087079161 -0.013743434 0.0084432606 -1583.5869 0 475100 -1583.5869 -1583.5869 -7.6985078e-06 0.00073325623 -0.00086441764 0.00010806589 -1583.5869 0 475141 -1583.5869 -1583.5869 2.5583374e-05 6.4652952e-05 -1.6394676e-05 2.8491846e-05 -1583.5869 0 Loop time of 1.4032 on 1 procs for 737 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 = -1583.58024056 -1583.5869261 -1583.5869261 Force two-norm initial, final = 4.07095 9.04621e-08 Force max component initial, final = 3.90126 7.45805e-08 Final line search alpha, max atom move = 1 7.45805e-08 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0013 | 1.0013 | 1.0013 | 0.0 | 71.36 Neigh | 0.21407 | 0.21407 | 0.21407 | 0.0 | 15.26 Comm | 0.060039 | 0.060039 | 0.060039 | 0.0 | 4.28 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.0014291 | 0.0014291 | 0.0014291 | 0.0 | 0.10 Other | | 0.1261 | | | 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: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 Neighbor list builds = 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 : 475141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475141 -1583.9302 -1583.9302 -1595.4163 538.56163 -294.02385 -5030.7867 -1583.9302 0 475200 -1583.9446 -1583.9446 -85.961028 -490.15249 61.877832 170.39157 -1583.9446 0 475300 -1583.9453 -1583.9453 -53.67641 -86.535722 42.127689 -116.6212 -1583.9453 0 475400 -1583.9453 -1583.9453 -5.0503878 -2.2292483 -1.1501793 -11.771736 -1583.9453 0 475500 -1583.9453 -1583.9453 -1.4715069 -3.8768703 -0.3491333 -0.18851697 -1583.9453 0 475600 -1583.9453 -1583.9453 0.14121935 0.43121624 0.4766207 -0.48417889 -1583.9453 0 475681 -1583.9453 -1583.9453 -0.069867099 -0.044033413 0.086069451 -0.25163733 -1583.9453 0 Loop time of 1.45377 on 1 procs for 540 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 = -1583.93023485 -1583.94534298 -1583.94534298 Force two-norm initial, final = 6.05146 0.000369662 Force max component initial, final = 5.80335 0.000290282 Final line search alpha, max atom move = 1 0.000290282 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91477 | 0.91477 | 0.91477 | 0.0 | 62.92 Neigh | 0.35766 | 0.35766 | 0.35766 | 0.0 | 24.60 Comm | 0.04913 | 0.04913 | 0.04913 | 0.0 | 3.38 Output | 0.01707 | 0.01707 | 0.01707 | 0.0 | 1.17 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.06 Other | | 0.1143 | | | 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: 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 = 192 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475681 -1584.4016 -1584.4016 -2168.6107 616.77814 -449.81973 -6672.7906 -1584.4016 0 475700 -1584.4241 -1584.4241 -39.021013 215.95313 427.22599 -760.24215 -1584.4241 0 475800 -1584.4282 -1584.4282 -3.0415539 -373.52308 123.22387 241.17455 -1584.4282 0 475900 -1584.4285 -1584.4285 -5.5665258 -11.818859 -5.006417 0.12569864 -1584.4285 0 476000 -1584.4285 -1584.4285 2.8144484 3.568289 3.171181 1.7038752 -1584.4285 0 476100 -1584.4285 -1584.4285 -0.14610276 0.9236924 -2.3161701 0.95416945 -1584.4285 0 476200 -1584.4285 -1584.4285 -0.34450877 -0.15872685 -0.50893168 -0.36586779 -1584.4285 0 476300 -1584.4285 -1584.4285 -0.33860051 -0.67501545 0.12939953 -0.4701856 -1584.4285 0 476400 -1584.4285 -1584.4285 -0.24631648 0.18448953 1.2188038 -2.1422428 -1584.4285 0 476500 -1584.4285 -1584.4285 0.074437415 0.056166641 0.12795216 0.039193445 -1584.4285 0 476600 -1584.4285 -1584.4285 0.041677678 0.051958872 0.024991858 0.048082303 -1584.4285 0 476697 -1584.4285 -1584.4285 -0.004356418 -0.0011708306 -0.020747951 0.008849528 -1584.4285 0 Loop time of 1.9423 on 1 procs for 1016 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 = -1584.40161497 -1584.42850786 -1584.42850786 Force two-norm initial, final = 8.01773 2.96441e-05 Force max component initial, final = 7.69593 2.39233e-05 Final line search alpha, max atom move = 1 2.39233e-05 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4008 | 1.4008 | 1.4008 | 0.0 | 72.12 Neigh | 0.27988 | 0.27988 | 0.27988 | 0.0 | 14.41 Comm | 0.085046 | 0.085046 | 0.085046 | 0.0 | 4.38 Output | 0.0029786 | 0.0029786 | 0.0029786 | 0.0 | 0.15 Modify | 0.0019727 | 0.0019727 | 0.0019727 | 0.0 | 0.10 Other | | 0.1716 | | | 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: 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 = 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 : 476697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476697 -1584.9958 -1584.9958 -2643.6511 727.2707 -519.65798 -8138.566 -1584.9958 0 476700 -1585.0012 -1585.0012 727.23717 -4825.9857 -1131.7992 8139.4964 -1585.0012 0 476800 -1585.0369 -1585.0369 -238.91032 -118.25258 -403.91448 -194.5639 -1585.0369 0 476900 -1585.0371 -1585.0371 18.026897 -35.312327 58.77269 30.620329 -1585.0371 0 477000 -1585.0371 -1585.0371 13.222151 5.6953897 8.8339039 25.137158 -1585.0371 0 477100 -1585.0371 -1585.0371 0.40235279 -0.28072456 0.69865076 0.78913217 -1585.0371 0 477200 -1585.0371 -1585.0371 -0.031993708 -0.10491577 -0.078068035 0.087002682 -1585.0371 0 477300 -1585.0371 -1585.0371 -0.0024666044 -0.0021828142 0.00026793587 -0.0054849349 -1585.0371 0 477400 -1585.0371 -1585.0371 -0.00059842125 -0.00058790539 -0.0011074645 -9.9893905e-05 -1585.0371 0 477500 -1585.0371 -1585.0371 -8.815443e-07 -2.1766422e-06 -1.3786238e-06 9.1063308e-07 -1585.0371 0 477545 -1585.0371 -1585.0371 -1.930462e-07 6.9308693e-08 -4.8595232e-07 -1.6249499e-07 -1585.0371 0 Loop time of 1.5136 on 1 procs for 848 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 = -1584.99578536 -1585.03711178 -1585.03711178 Force two-norm initial, final = 9.77964 6.2233e-10 Force max component initial, final = 9.38385 5.60136e-10 Final line search alpha, max atom move = 1 5.60136e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1139 | 1.1139 | 1.1139 | 0.0 | 73.59 Neigh | 0.19926 | 0.19926 | 0.19926 | 0.0 | 13.16 Comm | 0.05993 | 0.05993 | 0.05993 | 0.0 | 3.96 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.06 Other | | 0.1393 | | | 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: 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 = 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 : 477545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477545 -1585.711 -1585.711 -3084.0048 828.66973 -593.00372 -9487.6805 -1585.711 0 477600 -1585.7658 -1585.7658 -64.439022 -258.89873 160.59108 -95.00942 -1585.7658 0 477700 -1585.7683 -1585.7683 -161.27284 11.190193 -328.52186 -166.48684 -1585.7683 0 477800 -1585.7683 -1585.7683 -6.3245945 -2.0128154 -13.492067 -3.4689013 -1585.7683 0 477900 -1585.7683 -1585.7683 -0.96050861 -1.0245102 -0.051609943 -1.8054057 -1585.7683 0 478000 -1585.7683 -1585.7683 -0.28495682 -0.31658036 -0.35076568 -0.18752441 -1585.7683 0 478100 -1585.7683 -1585.7683 -0.16193071 -0.47755509 0.063544494 -0.071781542 -1585.7683 0 478200 -1585.7683 -1585.7683 -0.44676858 -0.61754827 -0.77999734 0.057239849 -1585.7683 0 478300 -1585.7683 -1585.7683 -0.0077472485 -0.0062018244 -0.0088450549 -0.0081948663 -1585.7683 0 478400 -1585.7683 -1585.7683 -5.3501787e-06 -4.2955652e-06 -6.7267677e-06 -5.0282033e-06 -1585.7683 0 478500 -1585.7683 -1585.7683 -2.5067825e-07 -2.7828595e-07 -3.9122162e-07 -8.2527191e-08 -1585.7683 0 478520 -1585.7683 -1585.7683 -2.3431827e-08 -8.8949392e-08 -4.2628815e-08 6.1282727e-08 -1585.7683 0 Loop time of 1.78402 on 1 procs for 975 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 = -1585.71100268 -1585.76830924 -1585.76830924 Force two-norm initial, final = 11.4019 2.90768e-10 Force max component initial, final = 10.9356 1.02478e-10 Final line search alpha, max atom move = 1 1.02478e-10 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2976 | 1.2976 | 1.2976 | 0.0 | 72.74 Neigh | 0.24868 | 0.24868 | 0.24868 | 0.0 | 13.94 Comm | 0.07137 | 0.07137 | 0.07137 | 0.0 | 4.00 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.02 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.07 Other | | 0.1648 | | | 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: 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 = 218 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478520 -1586.5358 -1586.5358 -3486.9819 835.61024 -690.66544 -10605.89 -1586.5358 0 478600 -1586.608 -1586.608 -321.51828 225.57835 -518.24587 -671.88732 -1586.608 0 478700 -1586.609 -1586.609 -319.64392 -384.78117 -199.99443 -374.15615 -1586.609 0 478800 -1586.6092 -1586.6092 0.071206306 10.36088 -13.039309 2.8920485 -1586.6092 0 478900 -1586.6092 -1586.6092 -2.1222208 5.639814 -8.0053578 -4.0011187 -1586.6092 0 479000 -1586.6092 -1586.6092 3.1764862 2.6232223 2.2663158 4.6399205 -1586.6092 0 479100 -1586.6092 -1586.6092 0.59259059 0.24458604 1.7194859 -0.18630013 -1586.6092 0 479200 -1586.6092 -1586.6092 0.030561641 -0.037870881 0.16098347 -0.031427667 -1586.6092 0 479300 -1586.6092 -1586.6092 0.061718738 0.071615778 -0.057983104 0.17152354 -1586.6092 0 479345 -1586.6092 -1586.6092 0.0050936615 0.0028677244 0.0092370425 0.0031762177 -1586.6092 0 Loop time of 1.49133 on 1 procs for 825 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 = -1586.53575749 -1586.60918923 -1586.60918923 Force two-norm initial, final = 12.7437 1.31736e-05 Force max component initial, final = 12.2197 1.06385e-05 Final line search alpha, max atom move = 1 1.06385e-05 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0381 | 1.0381 | 1.0381 | 0.0 | 69.61 Neigh | 0.26247 | 0.26247 | 0.26247 | 0.0 | 17.60 Comm | 0.060647 | 0.060647 | 0.060647 | 0.0 | 4.07 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.02 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.06 Other | | 0.129 | | | 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: 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 = 240 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479345 -1587.4468 -1587.4468 -3736.2999 788.49763 -706.2913 -11291.106 -1587.4468 0 479400 -1587.5276 -1587.5276 560.39361 147.96436 977.0587 556.15777 -1587.5276 0 479500 -1587.5319 -1587.5319 71.966549 203.48337 88.258173 -75.841892 -1587.5319 0 479600 -1587.532 -1587.532 9.0457354 -7.5889788 24.616105 10.11008 -1587.532 0 479700 -1587.532 -1587.532 -3.3558314 -2.9592758 -3.0373095 -4.0709087 -1587.532 0 479800 -1587.532 -1587.532 0.22524508 0.038974952 0.65705085 -0.020290564 -1587.532 0 479900 -1587.532 -1587.532 0.068936956 0.022554993 -0.00062473037 0.18488061 -1587.532 0 480000 -1587.532 -1587.532 0.051071665 0.20822044 0.03628313 -0.091288573 -1587.532 0 480074 -1587.532 -1587.532 -0.0043504677 0.0098876456 0.049741164 -0.072680213 -1587.532 0 Loop time of 1.33527 on 1 procs for 729 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 = -1587.44676823 -1587.5319975 -1587.5319975 Force two-norm initial, final = 13.5648 0.000104739 Force max component initial, final = 13.0035 8.37066e-05 Final line search alpha, max atom move = 1 8.37066e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93849 | 0.93849 | 0.93849 | 0.0 | 70.28 Neigh | 0.22216 | 0.22216 | 0.22216 | 0.0 | 16.64 Comm | 0.054593 | 0.054593 | 0.054593 | 0.0 | 4.09 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.07 Other | | 0.1189 | | | 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 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 : 480074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480074 -1588.3928 -1588.3928 -3759.7123 684.37343 -646.45479 -11317.055 -1588.3928 0 480100 -1588.4711 -1588.4711 2.3627753 -845.59641 984.83477 -132.15003 -1588.4711 0 480200 -1588.4797 -1588.4797 16.852573 215.03345 -241.35216 76.876429 -1588.4797 0 480300 -1588.4799 -1588.4799 -6.0484241 -10.678326 -8.6610492 1.1941034 -1588.4799 0 480400 -1588.4799 -1588.4799 -3.9137616 -16.565237 5.5083548 -0.68440288 -1588.4799 0 480500 -1588.4799 -1588.4799 -1.7579974 5.8705857 -0.79896174 -10.345616 -1588.4799 0 480600 -1588.4799 -1588.4799 0.99599044 1.4526595 2.8190947 -1.2837829 -1588.4799 0 480700 -1588.4799 -1588.4799 0.0016452747 -0.00030744962 0.0050664732 0.0001768006 -1588.4799 0 480800 -1588.4799 -1588.4799 0.00415474 0.0049981014 0.0032783799 0.0041877389 -1588.4799 0 480872 -1588.4799 -1588.4799 1.7294501e-07 -3.4937307e-07 1.9911322e-07 6.6909487e-07 -1588.4799 0 Loop time of 1.50279 on 1 procs for 798 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 = -1588.39279246 -1588.47994437 -1588.47994437 Force two-norm initial, final = 13.5927 1.0451e-09 Force max component initial, final = 13.0274 7.70264e-10 Final line search alpha, max atom move = 1 7.70264e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0289 | 1.0289 | 1.0289 | 0.0 | 68.47 Neigh | 0.28176 | 0.28176 | 0.28176 | 0.0 | 18.75 Comm | 0.06171 | 0.06171 | 0.06171 | 0.0 | 4.11 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.02 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.06 Other | | 0.1292 | | | 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 260 Dangerous builds = 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 : 480872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480872 -1589.2856 -1589.2856 -3497.2328 448.21416 -544.7485 -10395.164 -1589.2856 0 480900 -1589.3531 -1589.3531 -161.73299 -141.68259 -329.67086 -13.845522 -1589.3531 0 481000 -1589.3594 -1589.3594 -112.4321 -190.62766 -86.192956 -60.475702 -1589.3594 0 481100 -1589.3595 -1589.3595 2.5337739 -1.2103337 -2.9965558 11.808211 -1589.3595 0 481200 -1589.3595 -1589.3595 -0.016078336 -1.76044 0.38970496 1.3225 -1589.3595 0 481300 -1589.3595 -1589.3595 0.86892881 0.036314279 -0.16680382 2.737276 -1589.3595 0 481400 -1589.3595 -1589.3595 0.37292514 0.43719088 0.9032425 -0.22165797 -1589.3595 0 481500 -1589.3595 -1589.3595 0.0069263709 -0.0030363866 0.0040839982 0.019731501 -1589.3595 0 481600 -1589.3595 -1589.3595 0.00033361045 0.0022598233 0.0054057764 -0.0066647684 -1589.3595 0 481607 -1589.3595 -1589.3595 -0.00091668084 -0.013678456 -9.0872376e-05 0.011019286 -1589.3595 0 Loop time of 1.33966 on 1 procs for 735 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 = -1589.28562199 -1589.35948286 -1589.35948286 Force two-norm initial, final = 12.4754 2.02561e-05 Force max component initial, final = 11.9608 1.57302e-05 Final line search alpha, max atom move = 1 1.57302e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93163 | 0.93163 | 0.93163 | 0.0 | 69.54 Neigh | 0.23821 | 0.23821 | 0.23821 | 0.0 | 17.78 Comm | 0.054392 | 0.054392 | 0.054392 | 0.0 | 4.06 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.06 Other | | 0.1143 | | | 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: 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 = 230 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481607 -1589.9956 -1589.9956 -2765.0834 105.42327 -346.05931 -8054.6143 -1589.9956 0 481700 -1590.0389 -1590.0389 -198.5945 -622.14856 -113.00296 139.36802 -1590.0389 0 481800 -1590.0395 -1590.0395 -31.004576 -32.311663 11.432847 -72.13491 -1590.0395 0 481900 -1590.0396 -1590.0396 -1.0187357 -1.7958411 0.40995736 -1.6703233 -1590.0396 0 482000 -1590.0396 -1590.0396 -1.0388328 -0.83306064 -1.5321551 -0.75128262 -1590.0396 0 482048 -1590.0396 -1590.0396 -0.20925713 -0.32915254 -0.13812846 -0.16049038 -1590.0396 0 Loop time of 0.935001 on 1 procs for 441 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.99557809 -1590.03956409 -1590.03956409 Force two-norm initial, final = 9.65941 0.000632699 Force max component initial, final = 9.26402 0.000378422 Final line search alpha, max atom move = 1 0.000378422 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59395 | 0.59395 | 0.59395 | 0.0 | 63.52 Neigh | 0.22484 | 0.22484 | 0.22484 | 0.0 | 24.05 Comm | 0.039283 | 0.039283 | 0.039283 | 0.0 | 4.20 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.06 Other | | 0.07623 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 194 Dangerous builds = 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 : 482048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482048 -1590.3725 -1590.3725 -1417.3218 -190.31171 69.773202 -4131.4269 -1590.3725 0 482100 -1590.3833 -1590.3833 104.65187 50.293698 161.45305 102.20887 -1590.3833 0 482200 -1590.3838 -1590.3838 -4.6376862 -24.425756 0.87029609 9.642401 -1590.3838 0 482300 -1590.3838 -1590.3838 0.48875084 1.2983056 0.24224471 -0.074297774 -1590.3838 0 482400 -1590.3838 -1590.3838 -0.1111464 0.0088062063 -0.08200121 -0.26024421 -1590.3838 0 482500 -1590.3838 -1590.3838 0.00063685601 0.0036654649 0.0016886067 -0.0034435035 -1590.3838 0 482543 -1590.3838 -1590.3838 6.6747512e-05 0.0019998029 0.00045409831 -0.0022536587 -1590.3838 0 Loop time of 0.952364 on 1 procs for 495 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 = -1590.372497 -1590.38382005 -1590.38382005 Force two-norm initial, final = 4.95896 3.50896e-06 Force max component initial, final = 4.75034 2.59137e-06 Final line search alpha, max atom move = 1 2.59137e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66556 | 0.66556 | 0.66556 | 0.0 | 69.89 Neigh | 0.16127 | 0.16127 | 0.16127 | 0.0 | 16.93 Comm | 0.038683 | 0.038683 | 0.038683 | 0.0 | 4.06 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.06 Other | | 0.08607 | | | 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: 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 = 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 : 482543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482543 -1590.3166 -1590.3166 268.16767 -591.10121 542.20271 853.40151 -1590.3166 0 482600 -1590.3171 -1590.3171 49.914629 33.829883 -5.364968 121.27897 -1590.3171 0 482700 -1590.3171 -1590.3171 1.0929948 0.4684334 1.6497292 1.1608217 -1590.3171 0 482800 -1590.3171 -1590.3171 -0.53348273 -1.7403733 -0.30053375 0.4404589 -1590.3171 0 482900 -1590.3171 -1590.3171 0.49873815 -0.19860047 0.515991 1.1788239 -1590.3171 0 483000 -1590.3171 -1590.3171 0.013922371 -0.064834768 -0.33483186 0.44143374 -1590.3171 0 483100 -1590.3171 -1590.3171 -0.00042917076 -0.00050331993 -0.00034333176 -0.0004408606 -1590.3171 0 483104 -1590.3171 -1590.3171 -0.00087223678 -0.0011008773 -0.00051583534 -0.00099999767 -1590.3171 0 Loop time of 0.971508 on 1 procs for 561 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 = -1590.31658607 -1590.31707517 -1590.31707517 Force two-norm initial, final = 1.3769 1.95372e-06 Force max component initial, final = 0.981103 1.26571e-06 Final line search alpha, max atom move = 1 1.26571e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72776 | 0.72776 | 0.72776 | 0.0 | 74.91 Neigh | 0.11123 | 0.11123 | 0.11123 | 0.0 | 11.45 Comm | 0.039649 | 0.039649 | 0.039649 | 0.0 | 4.08 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.07 Other | | 0.09201 | | | 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: 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 = 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 : 483104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483104 -1589.8518 -1589.8518 1898.0884 -1036.6497 993.93953 5736.9753 -1589.8518 0 483200 -1589.8718 -1589.8718 11.176521 26.053205 23.002446 -15.526088 -1589.8718 0 483300 -1589.8719 -1589.8719 -8.1352918 -17.498529 -4.5265153 -2.3808315 -1589.8719 0 483400 -1589.8719 -1589.8719 3.3640513 -3.1925596 6.7616697 6.5230438 -1589.8719 0 483500 -1589.8719 -1589.8719 -0.23197029 0.28349457 -0.6460957 -0.33330975 -1589.8719 0 483600 -1589.8719 -1589.8719 0.012700633 0.0040038142 0.014528201 0.019569883 -1589.8719 0 483700 -1589.8719 -1589.8719 0.00083932909 0.0020544215 0.00046893436 -5.3685998e-06 -1589.8719 0 483800 -1589.8719 -1589.8719 0.00022661792 -0.00032684339 0.00025542652 0.00075127062 -1589.8719 0 483900 -1589.8719 -1589.8719 -3.7091026e-06 -1.6825265e-06 -4.6228918e-06 -4.8218894e-06 -1589.8719 0 483917 -1589.8719 -1589.8719 -1.352922e-07 -1.6128135e-07 -6.4617223e-08 -1.7997803e-07 -1589.8719 0 Loop time of 1.42771 on 1 procs for 813 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 = -1589.85175842 -1589.87192256 -1589.87192256 Force two-norm initial, final = 7.07828 3.28875e-10 Force max component initial, final = 6.59562 2.06903e-10 Final line search alpha, max atom move = 1 2.06903e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0536 | 1.0536 | 1.0536 | 0.0 | 73.79 Neigh | 0.18314 | 0.18314 | 0.18314 | 0.0 | 12.83 Comm | 0.056869 | 0.056869 | 0.056869 | 0.0 | 3.98 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.07 Other | | 0.1329 | | | 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: 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 : 483917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483917 -1589.1148 -1589.1148 3296.3902 -1110.3516 1344.6089 9654.9134 -1589.1148 0 484000 -1589.1664 -1589.1664 -205.15753 -285.02789 -320.1313 -10.313396 -1589.1664 0 484100 -1589.1673 -1589.1673 -16.489079 -35.074837 -16.684277 2.2918787 -1589.1673 0 484200 -1589.1674 -1589.1674 -14.080004 -31.145303 -10.733938 -0.36076998 -1589.1674 0 484300 -1589.1674 -1589.1674 5.10024 9.1005077 12.83615 -6.6359379 -1589.1674 0 484400 -1589.1674 -1589.1674 0.11438764 0.12562704 0.1057629 0.11177297 -1589.1674 0 484500 -1589.1674 -1589.1674 0.068117834 0.16017721 -0.01615554 0.060331833 -1589.1674 0 484600 -1589.1674 -1589.1674 0.0049811834 0.0073090231 -0.0018296012 0.0094641284 -1589.1674 0 484700 -1589.1674 -1589.1674 1.7794527e-07 1.5944846e-07 1.0897401e-07 2.6541334e-07 -1589.1674 0 484756 -1589.1674 -1589.1674 2.6582685e-09 1.1966146e-07 -1.1666858e-07 4.9819312e-09 -1589.1674 0 Loop time of 1.58371 on 1 procs for 839 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 = -1589.1148123 -1589.16737082 -1589.16737082 Force two-norm initial, final = 11.7335 2.79535e-10 Force max component initial, final = 11.102 1.37661e-10 Final line search alpha, max atom move = 1 1.37661e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1311 | 1.1311 | 1.1311 | 0.0 | 71.42 Neigh | 0.23822 | 0.23822 | 0.23822 | 0.0 | 15.04 Comm | 0.063873 | 0.063873 | 0.063873 | 0.0 | 4.03 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.07 Other | | 0.1493 | | | 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: 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 = 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 : 484756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484756 -1588.2664 -1588.2664 3892.4456 -1300.7937 1418.902 11559.228 -1588.2664 0 484800 -1588.3366 -1588.3366 -546.02806 -730.05581 -915.18989 7.1615284 -1588.3366 0 484900 -1588.3396 -1588.3396 -3.0337041 7.4311023 -25.904382 9.3721676 -1588.3396 0 485000 -1588.34 -1588.34 -15.701178 -11.130072 10.268069 -46.241531 -1588.34 0 485100 -1588.34 -1588.34 1.9765254 3.4646486 0.42181903 2.0431086 -1588.34 0 485200 -1588.34 -1588.34 3.1685597 2.3028133 3.8882972 3.3145687 -1588.34 0 485300 -1588.34 -1588.34 -0.98212634 -1.477527 -1.9425635 0.47371147 -1588.34 0 485400 -1588.34 -1588.34 -0.48596632 0.30436948 -0.65580958 -1.1064589 -1588.34 0 485500 -1588.34 -1588.34 0.0029383281 0.052446322 0.072600187 -0.11623152 -1588.34 0 485600 -1588.34 -1588.34 -0.0037483489 -0.013841542 -5.8775481e-05 0.0026552704 -1588.34 0 485700 -1588.34 -1588.34 0.0044670557 0.00095106939 -0.00068807661 0.013138174 -1588.34 0 485800 -1588.34 -1588.34 0.0030670493 0.00219718 0.0041030747 0.0029008933 -1588.34 0 485900 -1588.34 -1588.34 -1.8940457e-06 -3.2996681e-05 3.3369949e-05 -6.0554054e-06 -1588.34 0 486000 -1588.34 -1588.34 -9.6838724e-08 1.8082786e-07 -2.2989404e-07 -2.4144999e-07 -1588.34 0 486051 -1588.34 -1588.34 5.5523482e-07 1.6587082e-07 1.0914111e-06 4.0842258e-07 -1588.34 0 Loop time of 2.21516 on 1 procs for 1295 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 = -1588.26639188 -1588.33999442 -1588.33999442 Force two-norm initial, final = 14.02 1.35909e-09 Force max component initial, final = 13.2959 1.25577e-09 Final line search alpha, max atom move = 1 1.25577e-09 Iterations, force evaluations = 1295 2590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6643 | 1.6643 | 1.6643 | 0.0 | 75.13 Neigh | 0.25147 | 0.25147 | 0.25147 | 0.0 | 11.35 Comm | 0.086769 | 0.086769 | 0.086769 | 0.0 | 3.92 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.02 Modify | 0.0014768 | 0.0014768 | 0.0014768 | 0.0 | 0.07 Other | | 0.2108 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59686 ave 59686 max 59686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59686 Ave neighs/atom = 514.534 Neighbor list builds = 234 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486051 -1587.8004 -1587.8004 2379.9637 529.65648 -376.33815 6986.5728 -1587.8004 0 486100 -1587.8272 -1587.8272 696.62891 1090.0895 726.05592 273.74134 -1587.8272 0 486200 -1587.8279 -1587.8279 -20.13933 -11.455823 -11.431721 -37.530445 -1587.8279 0 486300 -1587.8281 -1587.8281 1.1921712 0.86783239 5.8109725 -3.1022912 -1587.8281 0 486400 -1587.8281 -1587.8281 -5.5954538 -9.1412024 -4.9573848 -2.6877742 -1587.8281 0 486500 -1587.8281 -1587.8281 -0.32146127 0.73463917 -0.18096737 -1.5180556 -1587.8281 0 486600 -1587.8281 -1587.8281 0.59459098 0.76227855 0.031249735 0.99024467 -1587.8281 0 486700 -1587.8281 -1587.8281 -0.27448516 0.2399859 -0.6964819 -0.36695949 -1587.8281 0 486800 -1587.8281 -1587.8281 -0.38735998 -0.1193523 -1.2420072 0.19927958 -1587.8281 0 486876 -1587.8281 -1587.8281 -0.47720364 -0.076889832 -0.30219342 -1.0525277 -1587.8281 0 Loop time of 1.50665 on 1 procs for 825 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 = -1587.80042049 -1587.82805454 -1587.82805454 Force two-norm initial, final = 8.3992 0.00130168 Force max component initial, final = 8.03933 0.00121109 Final line search alpha, max atom move = 1 0.00121109 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0596 | 1.0596 | 1.0596 | 0.0 | 70.33 Neigh | 0.24802 | 0.24802 | 0.24802 | 0.0 | 16.46 Comm | 0.062309 | 0.062309 | 0.062309 | 0.0 | 4.14 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.07 Other | | 0.1355 | | | 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: 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 = 228 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486876 -1586.8775 -1586.8775 4107.7818 -1287.3113 1138.2978 12472.359 -1586.8775 0 486900 -1586.9539 -1586.9539 -167.92501 -899.28446 -1679.2714 2074.7808 -1586.9539 0 487000 -1586.961 -1586.961 -76.487921 82.704251 -158.34003 -153.82798 -1586.961 0 487100 -1586.9611 -1586.9611 -7.3447987 -16.38861 18.222981 -23.868767 -1586.9611 0 487200 -1586.9611 -1586.9611 -7.6151389 -3.6669989 -12.879675 -6.2987424 -1586.9611 0 487300 -1586.9611 -1586.9611 0.0080854094 -0.090377742 0.14261606 -0.027982085 -1586.9611 0 487400 -1586.9611 -1586.9611 -0.48155035 -0.67026126 -0.23217857 -0.54221122 -1586.9611 0 487500 -1586.9611 -1586.9611 -0.0033033401 -0.020530162 -0.0085539592 0.019174101 -1586.9611 0 487600 -1586.9611 -1586.9611 -0.00096211955 -0.0013603253 0.0012211417 -0.002747175 -1586.9611 0 487700 -1586.9611 -1586.9611 -0.00022334656 -2.8661848e-06 -0.00027293563 -0.00039423785 -1586.9611 0 487796 -1586.9611 -1586.9611 1.0125456e-08 4.4941104e-08 4.7283232e-08 -6.1847969e-08 -1586.9611 0 Loop time of 1.65284 on 1 procs for 920 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 = -1586.87751298 -1586.96110255 -1586.96110255 Force two-norm initial, final = 15.0645 1.22958e-10 Force max component initial, final = 14.3552 7.11812e-11 Final line search alpha, max atom move = 1 7.11812e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1775 | 1.1775 | 1.1775 | 0.0 | 71.24 Neigh | 0.25944 | 0.25944 | 0.25944 | 0.0 | 15.70 Comm | 0.068378 | 0.068378 | 0.068378 | 0.0 | 4.14 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0011413 | 0.0011413 | 0.0011413 | 0.0 | 0.07 Other | | 0.1461 | | | 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: 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 = 245 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487796 -1586.0996 -1586.0996 3844.4415 -1153.7999 1027.4651 11659.659 -1586.0996 0 487800 -1586.1204 -1586.1204 -9413.6748 -14533.088 -15285.972 1578.0355 -1586.1204 0 487900 -1586.1707 -1586.1707 -88.462688 -212.27235 100.17875 -153.29447 -1586.1707 0 488000 -1586.1711 -1586.1711 11.961624 26.437431 8.0189139 1.4285266 -1586.1711 0 488100 -1586.1711 -1586.1711 3.9148841 9.6777474 8.8623855 -6.7954805 -1586.1711 0 488200 -1586.1711 -1586.1711 -1.8801653 -2.5248622 -0.70352936 -2.4121043 -1586.1711 0 488300 -1586.1711 -1586.1711 0.93672588 0.69375204 0.96810143 1.1483242 -1586.1711 0 488400 -1586.1711 -1586.1711 -0.020396396 0.0069519014 -0.013691131 -0.054449957 -1586.1711 0 488500 -1586.1711 -1586.1711 -1.86163e-05 0.0013962569 0.00066848282 -0.0021205887 -1586.1711 0 488600 -1586.1711 -1586.1711 3.6436199e-07 -1.1122303e-05 -9.0542455e-06 2.1269635e-05 -1586.1711 0 488699 -1586.1711 -1586.1711 -1.0087816e-08 -1.6176694e-08 -5.9735767e-09 -8.1131786e-09 -1586.1711 0 Loop time of 1.58267 on 1 procs for 903 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 = -1586.0996198 -1586.17110532 -1586.17110532 Force two-norm initial, final = 14.0593 3.213e-11 Force max component initial, final = 13.4255 1.86358e-11 Final line search alpha, max atom move = 1 1.86358e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1442 | 1.1442 | 1.1442 | 0.0 | 72.30 Neigh | 0.23436 | 0.23436 | 0.23436 | 0.0 | 14.81 Comm | 0.06304 | 0.06304 | 0.06304 | 0.0 | 3.98 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.02 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.07 Other | | 0.1397 | | | 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: 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 = 229 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 : 488699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488699 -1585.4328 -1585.4328 3335.7339 -1028.0547 885.74266 10149.514 -1585.4328 0 488700 -1585.4358 -1585.4358 -2179.1325 -2761.1359 -2219.5703 -1556.6913 -1585.4358 0 488800 -1585.4872 -1585.4872 -89.687374 -115.97957 -149.46325 -3.6192966 -1585.4872 0 488900 -1585.4873 -1585.4873 -27.434092 -41.191664 -25.968341 -15.142271 -1585.4873 0 489000 -1585.4873 -1585.4873 2.2141467 2.481781 2.549424 1.6112351 -1585.4873 0 489100 -1585.4873 -1585.4873 0.68167404 -1.8854916 1.7281799 2.2023338 -1585.4873 0 489200 -1585.4873 -1585.4873 0.03312891 1.0502319 -0.66663296 -0.28421222 -1585.4873 0 489300 -1585.4873 -1585.4873 0.13044402 0.29125396 0.13256441 -0.032486303 -1585.4873 0 489400 -1585.4873 -1585.4873 0.11178713 0.31548167 0.12344801 -0.10356829 -1585.4873 0 489500 -1585.4873 -1585.4873 -0.021217404 0.036153045 -0.034044862 -0.065760394 -1585.4873 0 489600 -1585.4873 -1585.4873 -0.00095115535 0.00069861567 -0.0037441125 0.00019203082 -1585.4873 0 489700 -1585.4873 -1585.4873 -3.4038972e-05 -0.00015908316 -0.0001868715 0.00024383775 -1585.4873 0 489758 -1585.4873 -1585.4873 7.6848502e-06 -9.8135913e-05 0.00078991079 -0.00066872032 -1585.4873 0 Loop time of 1.85147 on 1 procs for 1059 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 = -1585.43282278 -1585.48733407 -1585.48733407 Force two-norm initial, final = 12.2382 1.33908e-06 Force max component initial, final = 11.6914 9.10203e-07 Final line search alpha, max atom move = 1 9.10203e-07 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3817 | 1.3817 | 1.3817 | 0.0 | 74.62 Neigh | 0.22044 | 0.22044 | 0.22044 | 0.0 | 11.91 Comm | 0.072654 | 0.072654 | 0.072654 | 0.0 | 3.92 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.02 Modify | 0.0012925 | 0.0012925 | 0.0012925 | 0.0 | 0.07 Other | | 0.1751 | | | 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: 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 = 199 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 : 489758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489758 -1584.8863 -1584.8863 2715.368 -943.49465 698.85894 8390.7396 -1584.8863 0 489800 -1584.9219 -1584.9219 -344.1588 -264.65684 -571.36405 -196.4555 -1584.9219 0 489900 -1584.9238 -1584.9238 -21.9374 -52.00187 7.2535523 -21.063884 -1584.9238 0 490000 -1584.9238 -1584.9238 2.8658376 -6.1812624 27.991358 -13.212583 -1584.9238 0 490100 -1584.9238 -1584.9238 -4.2054101 -7.5360527 -3.6705952 -1.4095825 -1584.9238 0 490200 -1584.9238 -1584.9238 0.044942382 -0.20752139 2.0808025 -1.7384539 -1584.9238 0 490300 -1584.9238 -1584.9238 0.048189258 0.082405148 0.041295971 0.020866655 -1584.9238 0 490400 -1584.9238 -1584.9238 0.013723858 0.0075753662 -0.0028155191 0.036411728 -1584.9238 0 490500 -1584.9238 -1584.9238 0.0040744773 0.036018588 -0.013003754 -0.010791402 -1584.9238 0 490600 -1584.9238 -1584.9238 1.8376906e-05 0.00031195147 -0.00035729813 0.00010047738 -1584.9238 0 490700 -1584.9238 -1584.9238 -1.3087695e-06 4.0505638e-06 -3.4377721e-06 -4.5391002e-06 -1584.9238 0 490738 -1584.9238 -1584.9238 1.6122798e-07 1.9217537e-07 1.6175801e-07 1.2975054e-07 -1584.9238 0 Loop time of 1.62902 on 1 procs for 980 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 = -1584.88627892 -1584.92382244 -1584.92382244 Force two-norm initial, final = 10.123 3.83542e-10 Force max component initial, final = 9.66893 2.21527e-10 Final line search alpha, max atom move = 1 2.21527e-10 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.242 | 1.242 | 1.242 | 0.0 | 76.24 Neigh | 0.16898 | 0.16898 | 0.16898 | 0.0 | 10.37 Comm | 0.064168 | 0.064168 | 0.064168 | 0.0 | 3.94 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.02 Modify | 0.0012066 | 0.0012066 | 0.0012066 | 0.0 | 0.07 Other | | 0.1524 | | | 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: 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 = 158 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 : 490738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490738 -1584.4625 -1584.4625 2157.4823 -736.4665 559.55417 6649.3592 -1584.4625 0 490800 -1584.4851 -1584.4851 -34.259898 -50.857295 -1.249047 -50.673351 -1584.4851 0 490900 -1584.4857 -1584.4857 -3.650706 -3.2213076 -4.5446796 -3.1861308 -1584.4857 0 491000 -1584.4857 -1584.4857 1.2854228 -6.1939051 4.8038672 5.2463064 -1584.4857 0 491100 -1584.4857 -1584.4857 -1.1613824 -2.3107673 -2.2340034 1.0606235 -1584.4857 0 491200 -1584.4857 -1584.4857 -0.13374884 -0.48097203 -0.065248223 0.14497373 -1584.4857 0 491300 -1584.4857 -1584.4857 -0.65864218 -0.86765002 -0.86191178 -0.24636473 -1584.4857 0 Loop time of 1.06517 on 1 procs for 562 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 = -1584.46250266 -1584.48573871 -1584.48573871 Force two-norm initial, final = 8.01066 0.0015487 Force max component initial, final = 7.66461 0.0010004 Final line search alpha, max atom move = 1 0.0010004 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73117 | 0.73117 | 0.73117 | 0.0 | 68.64 Neigh | 0.19493 | 0.19493 | 0.19493 | 0.0 | 18.30 Comm | 0.043614 | 0.043614 | 0.043614 | 0.0 | 4.09 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.07 Other | | 0.09457 | | | 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: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 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 : 491300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491300 -1584.161 -1584.161 1464.0203 -613.9245 373.3077 4632.6777 -1584.161 0 491400 -1584.1727 -1584.1727 -10.613729 -30.956434 31.305545 -32.190297 -1584.1727 0 491500 -1584.1728 -1584.1728 2.3282706 11.820497 -7.8700534 3.0343683 -1584.1728 0 491600 -1584.1728 -1584.1728 -1.4134981 -1.2777702 -1.8721337 -1.0905906 -1584.1728 0 491700 -1584.1728 -1584.1728 -0.79594811 -2.9767973 0.22132827 0.36762473 -1584.1728 0 491800 -1584.1728 -1584.1728 -0.016667792 0.0031597098 -0.0035799513 -0.049583135 -1584.1728 0 491900 -1584.1728 -1584.1728 0.00036284677 0.0049430081 -0.0018886437 -0.0019658241 -1584.1728 0 491937 -1584.1728 -1584.1728 8.2303489e-05 -0.0014989285 0.0012581109 0.00048772803 -1584.1728 0 Loop time of 1.26943 on 1 procs for 637 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 = -1584.16103982 -1584.1728008 -1584.1728008 Force two-norm initial, final = 5.5992 2.42858e-06 Force max component initial, final = 5.34134 1.72856e-06 Final line search alpha, max atom move = 1 1.72856e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85445 | 0.85445 | 0.85445 | 0.0 | 67.31 Neigh | 0.24982 | 0.24982 | 0.24982 | 0.0 | 19.68 Comm | 0.053081 | 0.053081 | 0.053081 | 0.0 | 4.18 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.07 Other | | 0.111 | | | 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: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 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 : 491937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491937 -1583.9805 -1583.9805 938.93853 -258.47991 244.64326 2830.6522 -1583.9805 0 492000 -1583.9848 -1583.9848 -69.902237 -37.003144 -169.24397 -3.4595984 -1583.9848 0 492100 -1583.9849 -1583.9849 6.8272169 48.495381 -38.104113 10.090382 -1583.9849 0 492200 -1583.9849 -1583.9849 0.52139186 -0.98551294 -2.0993103 4.6489988 -1583.9849 0 492300 -1583.9849 -1583.9849 1.5069246 1.3001816 3.0391174 0.18147485 -1583.9849 0 492342 -1583.9849 -1583.9849 -0.49504913 -0.76241758 -0.34794614 -0.37478367 -1583.9849 0 Loop time of 0.808887 on 1 procs for 405 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 = -1583.98052522 -1583.98488106 -1583.98488106 Force two-norm initial, final = 3.40441 0.00125827 Force max component initial, final = 3.26422 0.000879302 Final line search alpha, max atom move = 1 0.000879302 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52991 | 0.52991 | 0.52991 | 0.0 | 65.51 Neigh | 0.17336 | 0.17336 | 0.17336 | 0.0 | 21.43 Comm | 0.036871 | 0.036871 | 0.036871 | 0.0 | 4.56 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.06 Other | | 0.06812 | | | 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: 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 = 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 : 492342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492342 -1583.9195 -1583.9195 317.19814 -116.88226 101.57797 966.89872 -1583.9195 0 492400 -1583.92 -1583.92 0.94997533 -0.10105351 6.1782713 -3.2272918 -1583.92 0 492500 -1583.92 -1583.92 3.7325825 6.9786427 2.3340251 1.8850799 -1583.92 0 492600 -1583.92 -1583.92 -0.20054677 0.010645457 -0.33589137 -0.27639439 -1583.92 0 492700 -1583.92 -1583.92 -0.021663434 0.027758401 -0.05068444 -0.042064263 -1583.92 0 492800 -1583.92 -1583.92 -0.063470312 0.21940795 -0.0054055264 -0.40441336 -1583.92 0 492900 -1583.92 -1583.92 -0.0019361805 -0.0068267362 0.0043551608 -0.0033369662 -1583.92 0 492972 -1583.92 -1583.92 1.7474191e-05 0.00029435129 -0.0016821355 0.0014402068 -1583.92 0 Loop time of 1.03092 on 1 procs for 630 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1583.91946126 -1583.91998232 -1583.91998232 Force two-norm initial, final = 1.16837 3.11351e-06 Force max component initial, final = 1.11512 1.94007e-06 Final line search alpha, max atom move = 1 1.94007e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.808 | 0.808 | 0.808 | 0.0 | 78.38 Neigh | 0.0824 | 0.0824 | 0.0824 | 0.0 | 7.99 Comm | 0.039576 | 0.039576 | 0.039576 | 0.0 | 3.84 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.07 Other | | 0.1001 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 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 : 492972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492972 -1583.978 -1583.978 -289.18863 85.752918 -76.904238 -876.41458 -1583.978 0 493000 -1583.9784 -1583.9784 8.2211217 2.9062203 20.501094 1.2560507 -1583.9784 0 493100 -1583.9784 -1583.9784 0.34716303 2.424983 -4.6959066 3.3124127 -1583.9784 0 493200 -1583.9784 -1583.9784 -0.81207783 0.2521699 -0.62343087 -2.0649725 -1583.9784 0 493300 -1583.9784 -1583.9784 0.20722099 0.82986189 0.3138978 -0.5220967 -1583.9784 0 493400 -1583.9784 -1583.9784 0.058899696 0.096685583 0.044480362 0.035533142 -1583.9784 0 493500 -1583.9784 -1583.9784 -0.00028455454 -0.00051396287 -0.00034343579 3.7350225e-06 -1583.9784 0 493600 -1583.9784 -1583.9784 -2.1453277e-06 -1.0048945e-05 -1.4706214e-05 1.8319176e-05 -1583.9784 0 493659 -1583.9784 -1583.9784 6.2128082e-07 7.9338483e-07 -5.080554e-07 1.578513e-06 -1583.9784 0 Loop time of 1.10905 on 1 procs for 687 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 = -1583.97799248 -1583.97839998 -1583.97839998 Force two-norm initial, final = 1.05186 2.13771e-09 Force max component initial, final = 1.01081 1.82057e-09 Final line search alpha, max atom move = 1 1.82057e-09 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87591 | 0.87591 | 0.87591 | 0.0 | 78.98 Neigh | 0.081939 | 0.081939 | 0.081939 | 0.0 | 7.39 Comm | 0.041727 | 0.041727 | 0.041727 | 0.0 | 3.76 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.09 Other | | 0.1083 | | | 9.76 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: 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 = 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 : 493659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493659 -1584.1561 -1584.1561 -802.41979 346.61705 -205.57348 -2548.3029 -1584.1561 0 493700 -1584.1597 -1584.1597 19.971617 44.291541 -17.715638 33.338949 -1584.1597 0 493800 -1584.1599 -1584.1599 -5.3473173 -4.7847793 -5.9746607 -5.282512 -1584.1599 0 493900 -1584.1599 -1584.1599 -3.6831215 -8.123271 0.78010303 -3.7061964 -1584.1599 0 494000 -1584.1599 -1584.1599 0.37310049 0.36737594 0.35615323 0.3957723 -1584.1599 0 494100 -1584.1599 -1584.1599 0.070106785 0.23208407 0.099140299 -0.12090402 -1584.1599 0 494200 -1584.1599 -1584.1599 0.0022362192 -0.00026253 0.002614992 0.0043561955 -1584.1599 0 494300 -1584.1599 -1584.1599 0.0015077768 -0.0019881666 0.0045308226 0.0019806745 -1584.1599 0 494400 -1584.1599 -1584.1599 1.4358805e-06 8.3679805e-06 7.7823131e-06 -1.1842652e-05 -1584.1599 0 494468 -1584.1599 -1584.1599 -1.8936861e-07 3.4788537e-07 -1.410496e-06 4.9450485e-07 -1584.1599 0 Loop time of 1.33433 on 1 procs for 809 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 = -1584.15609011 -1584.15989471 -1584.15989471 Force two-norm initial, final = 3.08068 1.94827e-09 Force max component initial, final = 2.93897 1.62658e-09 Final line search alpha, max atom move = 1 1.62658e-09 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0204 | 1.0204 | 1.0204 | 0.0 | 76.47 Neigh | 0.13597 | 0.13597 | 0.13597 | 0.0 | 10.19 Comm | 0.051859 | 0.051859 | 0.051859 | 0.0 | 3.89 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.07 Other | | 0.1249 | | | 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: 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 = 126 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 : 494468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494468 -1584.4547 -1584.4547 -1390.2063 498.83049 -380.6629 -4288.7866 -1584.4547 0 494500 -1584.4647 -1584.4647 -301.1206 -220.66919 96.209214 -778.90183 -1584.4647 0 494600 -1584.4654 -1584.4654 28.484411 -32.84621 76.568244 41.731197 -1584.4654 0 494700 -1584.4655 -1584.4655 -16.365461 1.5443176 -16.968747 -33.671954 -1584.4655 0 494800 -1584.4655 -1584.4655 -0.85824032 0.70752547 -1.3073066 -1.9749398 -1584.4655 0 494900 -1584.4655 -1584.4655 0.34024343 0.50112564 0.94213193 -0.42252728 -1584.4655 0 495000 -1584.4655 -1584.4655 0.012766729 0.032473678 0.010929903 -0.0051033936 -1584.4655 0 495100 -1584.4655 -1584.4655 0.005164064 0.012751262 0.016572449 -0.013831519 -1584.4655 0 495200 -1584.4655 -1584.4655 -0.0001465833 -0.00015433276 -0.0001359255 -0.00014949166 -1584.4655 0 495300 -1584.4655 -1584.4655 -2.628988e-06 -7.8876876e-07 -2.159512e-06 -4.9386834e-06 -1584.4655 0 495317 -1584.4655 -1584.4655 2.2210617e-07 2.5716765e-07 2.9129886e-07 1.17852e-07 -1584.4655 0 Loop time of 1.52004 on 1 procs for 849 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 = -1584.45471714 -1584.46549965 -1584.46549965 Force two-norm initial, final = 5.17189 5.80001e-10 Force max component initial, final = 4.94577 3.35869e-10 Final line search alpha, max atom move = 1 3.35869e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1127 | 1.1127 | 1.1127 | 0.0 | 73.20 Neigh | 0.20545 | 0.20545 | 0.20545 | 0.0 | 13.52 Comm | 0.060097 | 0.060097 | 0.060097 | 0.0 | 3.95 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.02 Modify | 0.0014288 | 0.0014288 | 0.0014288 | 0.0 | 0.09 Other | | 0.1401 | | | 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: 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 = 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 : 495317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495317 -1584.8753 -1584.8753 -1894.4433 650.02421 -478.73889 -5854.6154 -1584.8753 0 495400 -1584.8953 -1584.8953 -141.273 -192.0258 -466.44273 234.64954 -1584.8953 0 495500 -1584.8961 -1584.8961 -7.3089751 -8.4955981 -11.000963 -2.4303644 -1584.8961 0 495600 -1584.8961 -1584.8961 3.5897322 5.4439382 -4.7394958 10.064754 -1584.8961 0 495700 -1584.8961 -1584.8961 -5.0843747 -3.2431268 0.89861653 -12.908614 -1584.8961 0 495800 -1584.8961 -1584.8961 0.0054717422 0.2714198 -0.72916193 0.47415736 -1584.8961 0 495900 -1584.8961 -1584.8961 -0.016620807 0.015876692 -0.083053602 0.017314488 -1584.8961 0 496000 -1584.8961 -1584.8961 -0.0056603512 -0.0077173372 -0.00017132333 -0.0090923931 -1584.8961 0 496100 -1584.8961 -1584.8961 -6.6604204e-08 -7.5048769e-07 -8.2519566e-07 1.3758707e-06 -1584.8961 0 496145 -1584.8961 -1584.8961 9.1053786e-08 -1.2457786e-06 -3.3641718e-07 1.8553572e-06 -1584.8961 0 Loop time of 1.50514 on 1 procs for 828 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1584.87525075 -1584.89614107 -1584.89614107 Force two-norm initial, final = 7.05818 2.60931e-09 Force max component initial, final = 6.75029 2.13922e-09 Final line search alpha, max atom move = 1 2.13922e-09 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0832 | 1.0832 | 1.0832 | 0.0 | 71.97 Neigh | 0.22374 | 0.22374 | 0.22374 | 0.0 | 14.86 Comm | 0.059591 | 0.059591 | 0.059591 | 0.0 | 3.96 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.07 Other | | 0.1373 | | | 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: 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 = 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 : 496145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496145 -1585.4187 -1585.4187 -2421.2103 746.68816 -619.20715 -7391.112 -1585.4187 0 496200 -1585.4516 -1585.4516 -47.963822 -550.56051 -118.53483 525.20388 -1585.4516 0 496300 -1585.4524 -1585.4524 14.265961 -97.668151 97.280999 43.185037 -1585.4524 0 496400 -1585.4525 -1585.4525 3.5735823 -2.1248312 4.0098501 8.835728 -1585.4525 0 496500 -1585.4525 -1585.4525 -0.96261193 -1.8385451 -0.95653794 -0.092752782 -1585.4525 0 496600 -1585.4525 -1585.4525 -0.98436445 -2.0234936 -1.4816774 0.55207759 -1585.4525 0 496700 -1585.4525 -1585.4525 -0.020945541 -0.048356989 -0.018111762 0.0036321286 -1585.4525 0 496800 -1585.4525 -1585.4525 0.0003263021 -0.00014229955 0.00016815183 0.00095305401 -1585.4525 0 496900 -1585.4525 -1585.4525 3.9374766e-05 4.3721028e-05 3.549052e-05 3.8912749e-05 -1585.4525 0 496985 -1585.4525 -1585.4525 -5.7413533e-07 -1.0116002e-06 -6.1012431e-07 -1.0068142e-07 -1585.4525 0 Loop time of 1.50111 on 1 procs for 840 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 = -1585.41865397 -1585.45246306 -1585.45246306 Force two-norm initial, final = 8.90393 1.37686e-09 Force max component initial, final = 8.51978 1.16568e-09 Final line search alpha, max atom move = 1 1.16568e-09 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0835 | 1.0835 | 1.0835 | 0.0 | 72.18 Neigh | 0.22223 | 0.22223 | 0.22223 | 0.0 | 14.80 Comm | 0.060054 | 0.060054 | 0.060054 | 0.0 | 4.00 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.07 Other | | 0.1341 | | | 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: 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 = 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 : 496985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496985 -1586.0811 -1586.0811 -2861.4157 901.44351 -740.53178 -8745.1589 -1586.0811 0 497000 -1586.1225 -1586.1225 -694.72192 -757.84226 -471.77162 -854.55188 -1586.1225 0 497100 -1586.1291 -1586.1291 7.2276679 -20.437197 23.472757 18.647444 -1586.1291 0 497200 -1586.1296 -1586.1296 11.60847 38.834911 0.030512771 -4.0400148 -1586.1296 0 497300 -1586.1296 -1586.1296 -3.0604591 -4.1616424 -2.9944881 -2.0252468 -1586.1296 0 497400 -1586.1296 -1586.1296 1.3034445 1.917604 -0.16130214 2.1540317 -1586.1296 0 497500 -1586.1296 -1586.1296 0.99044749 0.81973726 0.91084898 1.2407562 -1586.1296 0 497600 -1586.1296 -1586.1296 -0.033562398 -0.064824543 -0.22717098 0.19130833 -1586.1296 0 497700 -1586.1296 -1586.1296 0.0050091446 0.0010893774 0.025114361 -0.011176305 -1586.1296 0 497800 -1586.1296 -1586.1296 0.0056779021 0.0088465143 0.0031468991 0.0050402928 -1586.1296 0 497900 -1586.1296 -1586.1296 1.053057e-05 5.235045e-05 -2.1263202e-05 5.0446257e-07 -1586.1296 0 497935 -1586.1296 -1586.1296 3.7646723e-07 -6.6085679e-06 4.8196103e-06 2.9183592e-06 -1586.1296 0 Loop time of 1.63421 on 1 procs for 950 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 = -1586.08109461 -1586.12958052 -1586.12958052 Force two-norm initial, final = 10.5416 1.27218e-08 Force max component initial, final = 10.0775 7.61225e-09 Final line search alpha, max atom move = 1 7.61225e-09 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2214 | 1.2214 | 1.2214 | 0.0 | 74.74 Neigh | 0.197 | 0.197 | 0.197 | 0.0 | 12.05 Comm | 0.064158 | 0.064158 | 0.064158 | 0.0 | 3.93 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.02 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.08 Other | | 0.1502 | | | 9.19 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: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 180 Dangerous builds = 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 : 497935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497935 -1586.8508 -1586.8508 -3216.826 984.28709 -816.64768 -9818.1174 -1586.8508 0 498000 -1586.912 -1586.912 -215.49118 -233.86298 -418.42788 5.817329 -1586.912 0 498100 -1586.9137 -1586.9137 8.5268888 14.869558 15.214591 -4.5034822 -1586.9137 0 498200 -1586.9137 -1586.9137 32.31735 41.244457 24.33361 31.373984 -1586.9137 0 498300 -1586.9137 -1586.9137 3.2385692 0.21074233 3.1940857 6.3108796 -1586.9137 0 498400 -1586.9137 -1586.9137 0.050502662 -1.2947757 0.67475375 0.77152993 -1586.9137 0 498500 -1586.9137 -1586.9137 0.073536481 0.38307748 -0.14348987 -0.018978163 -1586.9137 0 498536 -1586.9137 -1586.9137 0.1851883 0.0076250272 0.43449215 0.11344771 -1586.9137 0 Loop time of 1.18154 on 1 procs for 601 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 = -1586.85075115 -1586.91368119 -1586.91368119 Force two-norm initial, final = 11.8379 0.00064459 Force max component initial, final = 11.3099 0.000500337 Final line search alpha, max atom move = 1 0.000500337 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.795 | 0.795 | 0.795 | 0.0 | 67.29 Neigh | 0.23523 | 0.23523 | 0.23523 | 0.0 | 19.91 Comm | 0.049205 | 0.049205 | 0.049205 | 0.0 | 4.16 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.07 Other | | 0.1011 | | | 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: 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 = 210 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 : 498536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498536 -1587.7021 -1587.7021 -3500.7758 993.01716 -866.42423 -10628.92 -1587.7021 0 498600 -1587.7738 -1587.7738 49.772991 162.12051 -233.82022 221.01869 -1587.7738 0 498700 -1587.7763 -1587.7763 37.560903 49.832978 64.005338 -1.1556077 -1587.7763 0 498800 -1587.7763 -1587.7763 -10.943806 20.681648 -31.918547 -21.594518 -1587.7763 0 498900 -1587.7763 -1587.7763 1.2379652 1.0912071 1.5614314 1.061257 -1587.7763 0 499000 -1587.7763 -1587.7763 -0.091710124 -0.10721488 -0.04564771 -0.12226778 -1587.7763 0 499100 -1587.7763 -1587.7763 -0.0014325464 -0.0098323755 0.00154621 0.0039885263 -1587.7763 0 499200 -1587.7763 -1587.7763 -0.00019008613 -0.00027676637 -0.0001776038 -0.00011588822 -1587.7763 0 499283 -1587.7763 -1587.7763 2.9638159e-06 4.7673869e-06 1.236792e-06 2.8872688e-06 -1587.7763 0 Loop time of 1.38988 on 1 procs for 747 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 = -1587.70207202 -1587.77628941 -1587.77628941 Force two-norm initial, final = 12.8026 6.76408e-09 Force max component initial, final = 12.2391 5.48665e-09 Final line search alpha, max atom move = 1 5.48665e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95816 | 0.95816 | 0.95816 | 0.0 | 68.94 Neigh | 0.25667 | 0.25667 | 0.25667 | 0.0 | 18.47 Comm | 0.056617 | 0.056617 | 0.056617 | 0.0 | 4.07 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.06 Other | | 0.1175 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 244 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499283 -1588.5845 -1588.5845 -3623.8614 885.28631 -1067.0215 -10689.849 -1588.5845 0 499300 -1588.6494 -1588.6494 768.24018 1185.9177 -332.41226 1451.2151 -1588.6494 0 499400 -1588.6604 -1588.6604 5.480208 -15.719754 25.917687 6.2426918 -1588.6604 0 499500 -1588.6609 -1588.6609 -3.4729423 -4.149192 -6.6081323 0.33849737 -1588.6609 0 499600 -1588.6609 -1588.6609 4.5973619 3.9725837 5.1724393 4.6470627 -1588.6609 0 499700 -1588.6609 -1588.6609 0.13260269 0.96723511 0.78438777 -1.3538148 -1588.6609 0 499800 -1588.6609 -1588.6609 -1.089608 -0.81751163 -0.80099631 -1.650316 -1588.6609 0 499840 -1588.6609 -1588.6609 0.02468979 0.016512521 -0.0014393491 0.058996199 -1588.6609 0 Loop time of 1.11936 on 1 procs for 557 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 = -1588.58452174 -1588.66087338 -1588.66087338 Force two-norm initial, final = 12.89 0.000145394 Force max component initial, final = 12.304 6.79085e-05 Final line search alpha, max atom move = 1 6.79085e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72805 | 0.72805 | 0.72805 | 0.0 | 65.04 Neigh | 0.25276 | 0.25276 | 0.25276 | 0.0 | 22.58 Comm | 0.047321 | 0.047321 | 0.047321 | 0.0 | 4.23 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.06 Other | | 0.09041 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 226 Dangerous builds = 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 : 499840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499840 -1589.4092 -1589.4092 -3232.9075 839.88961 -934.34033 -9604.2718 -1589.4092 0 499900 -1589.4708 -1589.4708 -21.912134 -478.31936 -1110.2049 1522.7879 -1589.4708 0 500000 -1589.4724 -1589.4724 6.1711031 2.4474943 11.247547 4.8182682 -1589.4724 0 500100 -1589.4725 -1589.4725 -5.063521 51.949838 -47.287292 -19.853109 -1589.4725 0 500200 -1589.4725 -1589.4725 -1.1713202 3.1719744 -1.6324933 -5.0534418 -1589.4725 0 500300 -1589.4725 -1589.4725 2.9169374 3.6428017 -4.7147744 9.8227849 -1589.4725 0 500400 -1589.4725 -1589.4725 0.032150386 -0.0032315576 0.035582038 0.064100677 -1589.4725 0 500500 -1589.4725 -1589.4725 0.0016963557 -0.012695246 0.014229845 0.0035544684 -1589.4725 0 500591 -1589.4725 -1589.4725 -0.0022607141 -0.0025622079 -0.0024446736 -0.0017752607 -1589.4725 0 Loop time of 1.46748 on 1 procs for 751 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 = -1589.40921261 -1589.47248186 -1589.47248186 Force two-norm initial, final = 11.5964 4.5668e-06 Force max component initial, final = 11.0498 2.94633e-06 Final line search alpha, max atom move = 1 2.94633e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99825 | 0.99825 | 0.99825 | 0.0 | 68.03 Neigh | 0.28258 | 0.28258 | 0.28258 | 0.0 | 19.26 Comm | 0.059926 | 0.059926 | 0.059926 | 0.0 | 4.08 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.07 Other | | 0.1255 | | | 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: 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 = 259 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500591 -1590.0465 -1590.0465 -2447.3065 622.73606 -737.30717 -7227.3484 -1590.0465 0 500600 -1590.0735 -1590.0735 -4187.479 -3175.5876 -2168.6094 -7218.2402 -1590.0735 0 500700 -1590.082 -1590.082 -81.312806 -88.633808 -43.47509 -111.82952 -1590.082 0 500800 -1590.0821 -1590.0821 5.235215 3.9552526 7.5565721 4.1938202 -1590.0821 0 500900 -1590.0821 -1590.0821 1.0271787 0.29655074 -0.39135252 3.1763379 -1590.0821 0 501000 -1590.0821 -1590.0821 -0.0088627776 -2.3672991 1.220241 1.1204698 -1590.0821 0 501100 -1590.0821 -1590.0821 -0.15305395 0.020950622 0.0131461 -0.49325856 -1590.0821 0 501200 -1590.0821 -1590.0821 0.027470733 0.20562578 0.044918127 -0.1681317 -1590.0821 0 501300 -1590.0821 -1590.0821 0.017076392 0.021205758 0.0061121061 0.023911312 -1590.0821 0 501400 -1590.0821 -1590.0821 -0.023063444 0.013276503 -0.066702588 -0.015764247 -1590.0821 0 501500 -1590.0821 -1590.0821 -6.8339036e-05 -1.3633121e-05 -0.00015626609 -3.5117901e-05 -1590.0821 0 501596 -1590.0821 -1590.0821 -1.8292296e-06 3.7188082e-07 -2.1809064e-06 -3.6786633e-06 -1590.0821 0 Loop time of 1.80913 on 1 procs for 1005 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 = -1590.04651893 -1590.08206858 -1590.08206858 Force two-norm initial, final = 8.73448 8.88823e-09 Force max component initial, final = 8.31207 4.23106e-09 Final line search alpha, max atom move = 1 4.23106e-09 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3485 | 1.3485 | 1.3485 | 0.0 | 74.54 Neigh | 0.2197 | 0.2197 | 0.2197 | 0.0 | 12.14 Comm | 0.069605 | 0.069605 | 0.069605 | 0.0 | 3.85 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.02 Modify | 0.0013323 | 0.0013323 | 0.0013323 | 0.0 | 0.07 Other | | 0.1697 | | | 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: 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 = 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 : 501596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501596 -1590.3469 -1590.3469 -1131.7118 325.79475 -396.24377 -3324.6863 -1590.3469 0 501600 -1590.3511 -1590.3511 224.05195 627.65691 2520.8331 -2476.3341 -1590.3511 0 501700 -1590.3542 -1590.3542 19.771956 18.997905 16.930214 23.38775 -1590.3542 0 501800 -1590.3542 -1590.3542 0.16297382 -0.39535524 -3.2942958 4.1785726 -1590.3542 0 501900 -1590.3542 -1590.3542 1.3214206 3.5832999 -2.7219576 3.1029195 -1590.3542 0 501911 -1590.3542 -1590.3542 0.14011103 0.56687633 0.10355498 -0.25009823 -1590.3542 0 Loop time of 0.679094 on 1 procs for 315 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 = -1590.34692524 -1590.35421318 -1590.35421318 Force two-norm initial, final = 4.02893 0.00118183 Force max component initial, final = 3.82267 0.000651667 Final line search alpha, max atom move = 1 0.000651667 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4263 | 0.4263 | 0.4263 | 0.0 | 62.78 Neigh | 0.16911 | 0.16911 | 0.16911 | 0.0 | 24.90 Comm | 0.029045 | 0.029045 | 0.029045 | 0.0 | 4.28 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.07 Other | | 0.05404 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 152 Dangerous builds = 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 : 501911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501911 -1590.2134 -1590.2134 620.21072 32.181219 82.455336 1745.9956 -1590.2134 0 502000 -1590.2152 -1590.2152 10.756947 39.975005 -13.153052 5.4488872 -1590.2152 0 502100 -1590.2152 -1590.2152 0.62144497 0.48373302 0.65637835 0.72422355 -1590.2152 0 502200 -1590.2152 -1590.2152 0.6636801 0.83586259 0.19254753 0.96263017 -1590.2152 0 502300 -1590.2152 -1590.2152 -0.7121096 1.1133502 -1.2133453 -2.0363337 -1590.2152 0 502400 -1590.2152 -1590.2152 0.02281649 -0.23184009 -0.061817222 0.36210678 -1590.2152 0 502500 -1590.2152 -1590.2152 0.15443314 0.34793403 0.11471555 0.00064983172 -1590.2152 0 502600 -1590.2152 -1590.2152 0.0021071074 0.011128182 -0.0088013067 0.0039944472 -1590.2152 0 502700 -1590.2152 -1590.2152 5.5365476e-05 0.00016831173 -9.0228158e-06 6.8075162e-06 -1590.2152 0 502800 -1590.2152 -1590.2152 -9.2585758e-07 -2.0820812e-06 1.3152385e-07 -8.2701543e-07 -1590.2152 0 502864 -1590.2152 -1590.2152 -1.2358777e-09 1.3111064e-08 -1.5999723e-09 -1.5218725e-08 -1590.2152 0 Loop time of 1.58249 on 1 procs for 953 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.21335005 -1590.21523555 -1590.21523555 Force two-norm initial, final = 2.09406 7.51193e-11 Force max component initial, final = 2.00728 1.7496e-11 Final line search alpha, max atom move = 1 1.7496e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2434 | 1.2434 | 1.2434 | 0.0 | 78.57 Neigh | 0.12413 | 0.12413 | 0.12413 | 0.0 | 7.84 Comm | 0.059233 | 0.059233 | 0.059233 | 0.0 | 3.74 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 0.07 Other | | 0.1543 | | | 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: 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 = 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 : 502864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502864 -1589.6723 -1589.6723 2276.6834 -414.83796 532.33723 6712.551 -1589.6723 0 502900 -1589.6975 -1589.6975 -606.87703 -634.58846 -1308.474 122.43141 -1589.6975 0 503000 -1589.6993 -1589.6993 72.112209 162.49869 -35.183809 89.021751 -1589.6993 0 503100 -1589.6994 -1589.6994 -2.4669826 -6.1922558 1.5923205 -2.8010124 -1589.6994 0 503200 -1589.6994 -1589.6994 0.40802071 0.3762786 0.34748953 0.50029402 -1589.6994 0 503300 -1589.6994 -1589.6994 0.26832343 -0.11961555 0.3259711 0.59861476 -1589.6994 0 503400 -1589.6994 -1589.6994 0.16671579 0.081436744 0.21929667 0.19941395 -1589.6994 0 503500 -1589.6994 -1589.6994 0.17167927 0.098545526 0.30982857 0.1066637 -1589.6994 0 503600 -1589.6994 -1589.6994 0.0023870534 0.00047720518 0.0034399085 0.0032440465 -1589.6994 0 503700 -1589.6994 -1589.6994 -2.8076578e-06 -3.3769994e-06 -4.6757525e-06 -3.7022136e-07 -1589.6994 0 503721 -1589.6994 -1589.6994 -2.1442672e-07 7.7686882e-07 2.2404015e-07 -1.6441891e-06 -1589.6994 0 Loop time of 1.5444 on 1 procs for 857 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 = -1589.6722525 -1589.6993715 -1589.6993715 Force two-norm initial, final = 8.08726 2.12465e-09 Force max component initial, final = 7.71755 1.89025e-09 Final line search alpha, max atom move = 1 1.89025e-09 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1577 | 1.1577 | 1.1577 | 0.0 | 74.96 Neigh | 0.18091 | 0.18091 | 0.18091 | 0.0 | 11.71 Comm | 0.060318 | 0.060318 | 0.060318 | 0.0 | 3.91 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.02 Modify | 0.001121 | 0.001121 | 0.001121 | 0.0 | 0.07 Other | | 0.1441 | | | 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: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 160 Dangerous builds = 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 : 503721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503721 -1588.8638 -1588.8638 3577.4926 -754.79625 889.44595 10597.828 -1588.8638 0 503800 -1588.9259 -1588.9259 53.744022 46.151749 162.15231 -47.071994 -1588.9259 0 503900 -1588.9268 -1588.9268 -38.397583 -27.744261 -10.845188 -76.6033 -1588.9268 0 504000 -1588.9268 -1588.9268 -9.5526403 -23.290272 1.9998181 -7.3674675 -1588.9268 0 504100 -1588.9268 -1588.9268 1.4522677 1.6158097 -0.027728906 2.7687224 -1588.9268 0 504200 -1588.9268 -1588.9268 -1.0336906 -1.5668481 -1.0792262 -0.45499758 -1588.9268 0 504300 -1588.9268 -1588.9268 0.59122792 0.015792225 0.88068348 0.87720805 -1588.9268 0 504400 -1588.9268 -1588.9268 -0.0083865634 -0.041648222 0.16288683 -0.1463983 -1588.9268 0 504500 -1588.9268 -1588.9268 0.031006599 -0.22334015 0.26666144 0.049698507 -1588.9268 0 504600 -1588.9268 -1588.9268 0.017131253 0.010057888 0.018361151 0.02297472 -1588.9268 0 504700 -1588.9268 -1588.9268 8.2158596e-05 0.00018624351 0.00036120087 -0.00030096859 -1588.9268 0 504800 -1588.9268 -1588.9268 0.00012531321 0.0001163368 0.00010192031 0.00015768252 -1588.9268 0 504879 -1588.9268 -1588.9268 -1.7510015e-08 -5.2091856e-08 -3.8818063e-08 3.8379874e-08 -1588.9268 0 Loop time of 2.00891 on 1 procs for 1158 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 = -1588.86377752 -1588.92680591 -1588.92680591 Force two-norm initial, final = 12.7652 1.25402e-10 Force max component initial, final = 12.1872 5.99334e-11 Final line search alpha, max atom move = 1 5.99334e-11 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5089 | 1.5089 | 1.5089 | 0.0 | 75.11 Neigh | 0.23205 | 0.23205 | 0.23205 | 0.0 | 11.55 Comm | 0.078667 | 0.078667 | 0.078667 | 0.0 | 3.92 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.02 Modify | 0.0014591 | 0.0014591 | 0.0014591 | 0.0 | 0.07 Other | | 0.1875 | | | 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: 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 = 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 : 504879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504879 -1587.9493 -1587.9493 4246.0104 -908.34697 1044.0305 12602.348 -1587.9493 0 504900 -1588.0274 -1588.0274 -2864.1051 -1700.8943 -2547.3563 -4344.0646 -1588.0274 0 505000 -1588.0355 -1588.0355 119.69154 221.84522 -16.219284 153.44868 -1588.0355 0 505100 -1588.0357 -1588.0357 -7.3927068 -0.057826942 -15.729925 -6.3903685 -1588.0357 0 505200 -1588.0357 -1588.0357 -4.5101524 -2.0217889 -1.7297158 -9.7789525 -1588.0357 0 505300 -1588.0357 -1588.0357 1.0665458 0.95659926 1.3634291 0.87960909 -1588.0357 0 505400 -1588.0357 -1588.0357 8.6359901e-05 -0.00019366804 -0.00053708836 0.0009898361 -1588.0357 0 505500 -1588.0357 -1588.0357 -4.0085352e-06 5.0166789e-07 -8.8130663e-06 -3.714207e-06 -1588.0357 0 505600 -1588.0357 -1588.0357 1.2514671e-08 1.6263236e-08 2.1776612e-08 -4.9583529e-10 -1588.0357 0 505609 -1588.0357 -1588.0357 -5.5396215e-09 -1.5339488e-08 1.6356392e-08 -1.7635768e-08 -1588.0357 0 Loop time of 1.36087 on 1 procs for 730 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 = -1587.94931174 -1588.03570009 -1588.03570009 Force two-norm initial, final = 15.1753 4.88197e-11 Force max component initial, final = 14.4974 2.02863e-11 Final line search alpha, max atom move = 1 2.02863e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95604 | 0.95604 | 0.95604 | 0.0 | 70.25 Neigh | 0.22806 | 0.22806 | 0.22806 | 0.0 | 16.76 Comm | 0.055954 | 0.055954 | 0.055954 | 0.0 | 4.11 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.07 Other | | 0.1197 | | | 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: 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 = 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 : 505609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505609 -1587.0447 -1587.0447 4317.2078 -1133.6065 1091.7864 12993.443 -1587.0447 0 505700 -1587.1336 -1587.1336 67.531795 137.33569 25.922093 39.337598 -1587.1336 0 505800 -1587.1348 -1587.1348 -5.6383935 6.8398348 -20.383788 -3.3712278 -1587.1348 0 505900 -1587.1348 -1587.1348 -6.6849734 -27.475252 7.7036981 -0.28336656 -1587.1348 0 506000 -1587.1348 -1587.1348 -0.71327351 -3.2600401 -0.1411041 1.2613237 -1587.1348 0 506100 -1587.1348 -1587.1348 -0.43391964 -0.89011249 0.20908075 -0.62072717 -1587.1348 0 506200 -1587.1348 -1587.1348 -0.1509877 -0.089577973 -0.25952233 -0.10386279 -1587.1348 0 506300 -1587.1348 -1587.1348 -0.03529696 0.022136928 -0.088509294 -0.039518515 -1587.1348 0 506400 -1587.1348 -1587.1348 -0.0014545141 -0.0017419987 -0.001140087 -0.0014814565 -1587.1348 0 506500 -1587.1348 -1587.1348 8.7120157e-09 2.9500989e-08 4.1289558e-08 -4.46545e-08 -1587.1348 0 506558 -1587.1348 -1587.1348 -7.8200293e-08 -6.377393e-08 -8.3084961e-08 -8.7741989e-08 -1587.1348 0 Loop time of 1.64526 on 1 procs for 949 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 = -1587.04470336 -1587.13481275 -1587.13481275 Force two-norm initial, final = 15.6609 1.63808e-10 Force max component initial, final = 14.9535 1.00972e-10 Final line search alpha, max atom move = 1 1.00972e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2158 | 1.2158 | 1.2158 | 0.0 | 73.89 Neigh | 0.20858 | 0.20858 | 0.20858 | 0.0 | 12.68 Comm | 0.067239 | 0.067239 | 0.067239 | 0.0 | 4.09 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.001157 | 0.001157 | 0.001157 | 0.0 | 0.07 Other | | 0.1523 | | | 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: 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 = 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 : 506558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506558 -1586.2147 -1586.2147 4111.9999 -1104.1531 991.12859 12449.024 -1586.2147 0 506600 -1586.2916 -1586.2916 1.9642142 -168.63363 -88.015903 262.54217 -1586.2916 0 506700 -1586.2953 -1586.2953 -84.312724 7.695816 -23.498755 -237.13523 -1586.2953 0 506800 -1586.2954 -1586.2954 -1.5804146 -11.759738 4.1859148 2.8325795 -1586.2954 0 506900 -1586.2954 -1586.2954 1.6617882 -0.034670547 -2.6071284 7.6271636 -1586.2954 0 507000 -1586.2954 -1586.2954 -1.5075211 -3.4351603 0.033738626 -1.1211415 -1586.2954 0 507100 -1586.2954 -1586.2954 0.28728229 0.40249214 0.62211496 -0.16276023 -1586.2954 0 507153 -1586.2954 -1586.2954 0.048529231 0.045366192 0.057315297 0.042906205 -1586.2954 0 Loop time of 1.25214 on 1 procs for 595 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 = -1586.21471769 -1586.29540941 -1586.29540941 Force two-norm initial, final = 14.9844 9.87494e-05 Force max component initial, final = 14.3332 6.60147e-05 Final line search alpha, max atom move = 1 6.60147e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80168 | 0.80168 | 0.80168 | 0.0 | 64.03 Neigh | 0.29492 | 0.29492 | 0.29492 | 0.0 | 23.55 Comm | 0.052648 | 0.052648 | 0.052648 | 0.0 | 4.20 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.07 Other | | 0.1018 | | | 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: 59535 ave 59535 max 59535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59535 Ave neighs/atom = 513.233 Neighbor list builds = 260 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507153 -1585.4926 -1585.4926 3582.6418 -1098.0036 867.81704 10978.112 -1585.4926 0 507200 -1585.5533 -1585.5533 72.975986 100.73439 28.49849 89.69508 -1585.5533 0 507300 -1585.5561 -1585.5561 34.08619 55.479563 -107.55628 154.33529 -1585.5561 0 507400 -1585.5562 -1585.5562 9.0370931 16.224515 -3.0327565 13.919521 -1585.5562 0 507500 -1585.5562 -1585.5562 0.38185822 6.5949444 -0.59954382 -4.8498259 -1585.5562 0 507600 -1585.5562 -1585.5562 1.5960764 2.7012464 1.6911531 0.39582959 -1585.5562 0 507700 -1585.5562 -1585.5562 -0.50636724 0.20196758 -0.52728587 -1.1937834 -1585.5562 0 507800 -1585.5562 -1585.5562 0.76723326 1.3252388 -0.057892015 1.034353 -1585.5562 0 507900 -1585.5562 -1585.5562 -0.14406023 -0.0091418698 -0.00012106616 -0.42291774 -1585.5562 0 507931 -1585.5562 -1585.5562 0.045179814 0.031230799 0.043111233 0.061197411 -1585.5562 0 Loop time of 1.51907 on 1 procs for 778 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 = -1585.49256682 -1585.55618863 -1585.55618863 Force two-norm initial, final = 13.2307 0.000128462 Force max component initial, final = 12.6451 7.04882e-05 Final line search alpha, max atom move = 1 7.04882e-05 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0547 | 1.0547 | 1.0547 | 0.0 | 69.43 Neigh | 0.26633 | 0.26633 | 0.26633 | 0.0 | 17.53 Comm | 0.061585 | 0.061585 | 0.061585 | 0.0 | 4.05 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.07 Other | | 0.1353 | | | 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: 59487 ave 59487 max 59487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59487 Ave neighs/atom = 512.819 Neighbor list builds = 241 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507931 -1584.8886 -1584.8886 3044.6482 -924.26606 730.46694 9327.7439 -1584.8886 0 508000 -1584.9333 -1584.9333 77.089685 -290.86579 108.3859 413.74895 -1584.9333 0 508100 -1584.9345 -1584.9345 -62.700964 0.1889974 -62.453719 -125.83817 -1584.9345 0 508200 -1584.9346 -1584.9346 2.7180569 0.20708997 3.1733178 4.7737631 -1584.9346 0 508300 -1584.9346 -1584.9346 -1.0817148 -1.5402913 -0.7115586 -0.99329451 -1584.9346 0 508400 -1584.9346 -1584.9346 -0.059228461 -0.26936164 -0.15569865 0.24737491 -1584.9346 0 508500 -1584.9346 -1584.9346 -0.057599572 0.010477901 -0.028771273 -0.15450534 -1584.9346 0 508521 -1584.9346 -1584.9346 -0.11789103 -0.16702088 0.018099882 -0.2047521 -1584.9346 0 Loop time of 1.07514 on 1 procs for 590 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 = -1584.88857868 -1584.93455356 -1584.93455356 Force two-norm initial, final = 11.2342 0.000337506 Force max component initial, final = 10.7483 0.000235931 Final line search alpha, max atom move = 1 0.000235931 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74759 | 0.74759 | 0.74759 | 0.0 | 69.53 Neigh | 0.19185 | 0.19185 | 0.19185 | 0.0 | 17.84 Comm | 0.042929 | 0.042929 | 0.042929 | 0.0 | 3.99 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.05 Other | | 0.09197 | | | 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: 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 = 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 : 508521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508521 -1584.4073 -1584.4073 2455.4289 -795.32316 577.03047 7584.5793 -1584.4073 0 508600 -1584.4368 -1584.4368 207.92188 245.30708 220.24291 158.21566 -1584.4368 0 508700 -1584.4374 -1584.4374 49.884144 83.634605 92.498999 -26.481173 -1584.4374 0 508800 -1584.4374 -1584.4374 4.0882726 6.180318 -0.5108055 6.5953054 -1584.4374 0 508900 -1584.4374 -1584.4374 -3.6780317 -2.5285549 -3.4157945 -5.0897457 -1584.4374 0 509000 -1584.4374 -1584.4374 -0.20834339 -0.68920017 0.8940153 -0.82984531 -1584.4374 0 509100 -1584.4374 -1584.4374 -0.01465941 -0.013884205 -0.010387735 -0.019706288 -1584.4374 0 509200 -1584.4374 -1584.4374 -1.8243777e-05 0.0001358868 -9.7908688e-05 -9.2709443e-05 -1584.4374 0 509300 -1584.4374 -1584.4374 3.0094558e-07 -6.9746999e-07 -1.3069387e-07 1.7310006e-06 -1584.4374 0 509309 -1584.4374 -1584.4374 -8.5484648e-08 3.8199326e-08 -2.6852679e-07 -2.612648e-08 -1584.4374 0 Loop time of 1.41528 on 1 procs for 788 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 = -1584.40732005 -1584.4373819 -1584.4373819 Force two-norm initial, final = 9.12787 3.91261e-10 Force max component initial, final = 8.74258 3.09603e-10 Final line search alpha, max atom move = 1 3.09603e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0052 | 1.0052 | 1.0052 | 0.0 | 71.02 Neigh | 0.22975 | 0.22975 | 0.22975 | 0.0 | 16.23 Comm | 0.056548 | 0.056548 | 0.056548 | 0.0 | 4.00 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.06 Other | | 0.1228 | | | 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: 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 = 217 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509309 -1584.0486 -1584.0486 1770.5306 -665.6349 412.29775 5564.9289 -1584.0486 0 509400 -1584.0652 -1584.0652 51.546978 169.11049 104.54754 -119.01709 -1584.0652 0 509500 -1584.0654 -1584.0654 -14.631725 4.512396 -26.195752 -22.211819 -1584.0654 0 509600 -1584.0654 -1584.0654 -6.4382628 -10.57203 0.2593033 -9.0020621 -1584.0654 0 509700 -1584.0654 -1584.0654 0.18623691 0.82626149 -0.027942327 -0.23960845 -1584.0654 0 509800 -1584.0654 -1584.0654 -0.12578723 -0.23215393 -0.25831662 0.11310888 -1584.0654 0 509900 -1584.0654 -1584.0654 -0.048900591 0.026736149 -0.04423768 -0.12920024 -1584.0654 0 510000 -1584.0654 -1584.0654 -0.03039658 -0.061296733 -0.0026892823 -0.027203724 -1584.0654 0 510100 -1584.0654 -1584.0654 -0.00098800536 0.032795036 -0.033659411 -0.0020996406 -1584.0654 0 510200 -1584.0654 -1584.0654 8.2170803e-05 0.00065160868 0.00028096322 -0.00068605949 -1584.0654 0 510300 -1584.0654 -1584.0654 4.1521924e-06 6.0396431e-05 1.5449606e-05 -6.338946e-05 -1584.0654 0 510372 -1584.0654 -1584.0654 3.3163179e-07 4.3437509e-06 -3.3453674e-06 -3.4881365e-09 -1584.0654 0 Loop time of 1.79539 on 1 procs for 1063 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 = -1584.04859244 -1584.06540817 -1584.06540817 Force two-norm initial, final = 6.71247 6.57045e-09 Force max component initial, final = 6.41637 5.00952e-09 Final line search alpha, max atom move = 1 5.00952e-09 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3759 | 1.3759 | 1.3759 | 0.0 | 76.63 Neigh | 0.17648 | 0.17648 | 0.17648 | 0.0 | 9.83 Comm | 0.069687 | 0.069687 | 0.069687 | 0.0 | 3.88 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.02 Modify | 0.0012567 | 0.0012567 | 0.0012567 | 0.0 | 0.07 Other | | 0.1718 | | | 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 510372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510372 -1583.8104 -1583.8104 1184.6966 -466.98999 290.5806 3730.4993 -1583.8104 0 510400 -1583.8173 -1583.8173 -115.34533 -100.63787 -180.56501 -64.833124 -1583.8173 0 510500 -1583.8179 -1583.8179 14.201985 49.999892 -19.699979 12.306041 -1583.8179 0 510600 -1583.818 -1583.818 25.15275 17.826636 38.913946 18.717668 -1583.818 0 510700 -1583.818 -1583.818 8.5071179 7.7591981 10.701604 7.0605516 -1583.818 0 510800 -1583.818 -1583.818 -0.03338871 0.058100078 -0.37904824 0.22078203 -1583.818 0 510874 -1583.818 -1583.818 -0.02281697 -0.0033256657 -0.026132223 -0.038993022 -1583.818 0 Loop time of 0.955452 on 1 procs for 502 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 = -1583.81043126 -1583.81796651 -1583.81796651 Force two-norm initial, final = 4.49996 5.67342e-05 Force max component initial, final = 4.30217 4.49683e-05 Final line search alpha, max atom move = 1 4.49683e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64948 | 0.64948 | 0.64948 | 0.0 | 67.98 Neigh | 0.18329 | 0.18329 | 0.18329 | 0.0 | 19.18 Comm | 0.040232 | 0.040232 | 0.040232 | 0.0 | 4.21 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.07 Other | | 0.08167 | | | 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: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 168 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510874 -1583.6915 -1583.6915 614.06367 -163.57161 140.0279 1865.7347 -1583.6915 0 510900 -1583.6932 -1583.6932 -125.28724 -359.237 -237.73242 221.10768 -1583.6932 0 511000 -1583.6934 -1583.6934 -21.772339 -14.062828 20.72769 -71.981878 -1583.6934 0 511100 -1583.6934 -1583.6934 0.54718612 1.536114 0.76183822 -0.65639386 -1583.6934 0 511200 -1583.6934 -1583.6934 0.15486431 0.19454514 0.25384742 0.016200372 -1583.6934 0 511296 -1583.6934 -1583.6934 0.024870566 0.028386802 0.018684482 0.027540414 -1583.6934 0 Loop time of 0.76476 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 = -1583.69150403 -1583.69343109 -1583.69343109 Force two-norm initial, final = 2.24222 6.87484e-05 Force max component initial, final = 2.15195 3.27441e-05 Final line search alpha, max atom move = 1 3.27441e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5444 | 0.5444 | 0.5444 | 0.0 | 71.19 Neigh | 0.12069 | 0.12069 | 0.12069 | 0.0 | 15.78 Comm | 0.030699 | 0.030699 | 0.030699 | 0.0 | 4.01 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.07 Other | | 0.06835 | | | 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: 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 = 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 : 511296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511296 -1583.6907 -1583.6907 4.0962548 -19.419731 17.751871 13.956625 -1583.6907 0 511300 -1583.6907 -1583.6907 19.518618 -25.352636 29.013105 54.895386 -1583.6907 0 511400 -1583.6907 -1583.6907 -0.10351439 -0.16117287 -0.19559649 0.046226189 -1583.6907 0 511500 -1583.6907 -1583.6907 -0.026313206 -0.038358326 -0.015547544 -0.025033749 -1583.6907 0 511600 -1583.6907 -1583.6907 0.00024379757 -0.00069031067 0.0035635607 -0.0021418573 -1583.6907 0 511698 -1583.6907 -1583.6907 1.0846007e-06 -0.00081648156 -0.00029130434 0.0011110397 -1583.6907 0 Loop time of 0.585702 on 1 procs for 402 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1583.69067831 -1583.69067935 -1583.69067935 Force two-norm initial, final = 0.0376116 1.63001e-06 Force max component initial, final = 0.0224005 1.28158e-06 Final line search alpha, max atom move = 1 1.28158e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49704 | 0.49704 | 0.49704 | 0.0 | 84.86 Neigh | 0.004678 | 0.004678 | 0.004678 | 0.0 | 0.80 Comm | 0.021737 | 0.021737 | 0.021737 | 0.0 | 3.71 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.08 Other | | 0.06166 | | | 10.53 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: 59445 ave 59445 max 59445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59445 Ave neighs/atom = 512.457 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 : 511698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511698 -1583.8085 -1583.8085 -524.84539 243.49984 -124.88185 -1693.1542 -1583.8085 0 511700 -1583.8086 -1583.8086 -253.59724 -383.0873 -340.79943 -36.904992 -1583.8086 0 511800 -1583.8101 -1583.8101 -12.39981 -19.358085 -3.7526565 -14.08869 -1583.8101 0 511900 -1583.8102 -1583.8102 7.8308446 13.722923 0.90807599 8.8615349 -1583.8102 0 512000 -1583.8102 -1583.8102 -1.4794705 -1.4780558 -0.34694484 -2.6134109 -1583.8102 0 512100 -1583.8102 -1583.8102 0.043310008 0.035655885 0.051092977 0.043181162 -1583.8102 0 512144 -1583.8102 -1583.8102 -0.094645677 -0.12193889 -0.16136452 -0.00063362343 -1583.8102 0 Loop time of 0.814178 on 1 procs for 446 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 = -1583.80850132 -1583.81016409 -1583.81016409 Force two-norm initial, final = 2.04789 0.000448551 Force max component initial, final = 1.95304 0.000186122 Final line search alpha, max atom move = 1 0.000186122 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58234 | 0.58234 | 0.58234 | 0.0 | 71.53 Neigh | 0.12427 | 0.12427 | 0.12427 | 0.0 | 15.26 Comm | 0.033471 | 0.033471 | 0.033471 | 0.0 | 4.11 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.07 Other | | 0.07336 | | | 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: 59453 ave 59453 max 59453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59453 Ave neighs/atom = 512.526 Neighbor list builds = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512144 -1584.0451 -1584.0451 -1083.2354 411.20517 -250.61098 -3410.3005 -1584.0451 0 512200 -1584.0515 -1584.0515 -292.87291 -133.28899 -160.08056 -585.24918 -1584.0515 0 512300 -1584.0519 -1584.0519 -40.872955 0.76583558 -86.228849 -37.155851 -1584.0519 0 512400 -1584.0519 -1584.0519 0.85114553 2.8075737 -10.998517 10.74438 -1584.0519 0 512500 -1584.0519 -1584.0519 -0.64069869 -2.3517285 -2.1243829 2.5540153 -1584.0519 0 512600 -1584.0519 -1584.0519 -0.068533792 -0.13170999 0.2055858 -0.27947719 -1584.0519 0 512700 -1584.0519 -1584.0519 -0.38716574 -0.030336041 -0.44768189 -0.68347929 -1584.0519 0 512800 -1584.0519 -1584.0519 -0.34149311 -0.013317245 -0.69500615 -0.31615595 -1584.0519 0 512900 -1584.0519 -1584.0519 -0.021546198 -0.023918685 -0.2232348 0.18251489 -1584.0519 0 513000 -1584.0519 -1584.0519 -0.0045175944 -0.033062483 -0.012282505 0.031792206 -1584.0519 0 513100 -1584.0519 -1584.0519 -0.011534042 0.05361327 0.0048032415 -0.093018638 -1584.0519 0 513200 -1584.0519 -1584.0519 0.00015613559 0.00024829131 -5.0380792e-05 0.00027049626 -1584.0519 0 513265 -1584.0519 -1584.0519 -0.00051227962 -0.00052343047 -0.0003895485 -0.00062385988 -1584.0519 0 Loop time of 1.87791 on 1 procs for 1121 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 = -1584.04506266 -1584.0518968 -1584.0518968 Force two-norm initial, final = 4.11194 1.04289e-06 Force max component initial, final = 3.9335 7.19572e-07 Final line search alpha, max atom move = 1 7.19572e-07 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4543 | 1.4543 | 1.4543 | 0.0 | 77.44 Neigh | 0.16542 | 0.16542 | 0.16542 | 0.0 | 8.81 Comm | 0.073041 | 0.073041 | 0.073041 | 0.0 | 3.89 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.02 Modify | 0.0014915 | 0.0014915 | 0.0014915 | 0.0 | 0.08 Other | | 0.1833 | | | 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: 59453 ave 59453 max 59453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59453 Ave neighs/atom = 512.526 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 : 513265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513265 -1584.402 -1584.402 -1661.227 538.68229 -412.59389 -5109.7693 -1584.402 0 513300 -1584.4166 -1584.4166 197.88072 -417.22059 583.12043 427.74232 -1584.4166 0 513400 -1584.4174 -1584.4174 45.913226 -6.9526073 66.985986 77.7063 -1584.4174 0 513500 -1584.4175 -1584.4175 -4.7356108 -4.3625721 -6.5739053 -3.270355 -1584.4175 0 513600 -1584.4175 -1584.4175 -1.5822305 -0.60482401 1.6169287 -5.7587962 -1584.4175 0 513700 -1584.4175 -1584.4175 1.2558139 -0.95871794 2.2189372 2.5072223 -1584.4175 0 513800 -1584.4175 -1584.4175 0.073418811 0.048191418 0.084063637 0.088001379 -1584.4175 0 513900 -1584.4175 -1584.4175 0.017215041 0.040870732 -0.042167318 0.05294171 -1584.4175 0 513928 -1584.4175 -1584.4175 0.0049464891 0.0051555845 -0.011305654 0.020989537 -1584.4175 0 Loop time of 1.22924 on 1 procs for 663 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 = -1584.40202441 -1584.41749065 -1584.41749065 Force two-norm initial, final = 6.15181 3.89039e-05 Force max component initial, final = 5.89289 2.42064e-05 Final line search alpha, max atom move = 1 2.42064e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85115 | 0.85115 | 0.85115 | 0.0 | 69.24 Neigh | 0.21909 | 0.21909 | 0.21909 | 0.0 | 17.82 Comm | 0.050402 | 0.050402 | 0.050402 | 0.0 | 4.10 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.07 Other | | 0.1076 | | | 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: 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 = 194 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513928 -1584.8813 -1584.8813 -2144.7731 692.53341 -488.47097 -6638.3816 -1584.8813 0 514000 -1584.9078 -1584.9078 310.68858 1005.1663 -17.322987 -55.777554 -1584.9078 0 514100 -1584.9083 -1584.9083 -49.418745 -100.19826 4.4952228 -52.553198 -1584.9083 0 514200 -1584.9084 -1584.9084 -13.293857 -7.4729078 -14.984658 -17.424005 -1584.9084 0 514300 -1584.9084 -1584.9084 -4.5008033 -4.0782202 -4.237362 -5.1868277 -1584.9084 0 514400 -1584.9084 -1584.9084 0.0021758561 -0.48770133 -0.1174458 0.61167469 -1584.9084 0 514500 -1584.9084 -1584.9084 0.24724601 -0.40209208 0.40689335 0.73693676 -1584.9084 0 514600 -1584.9084 -1584.9084 -0.2750024 -0.39813344 0.11158958 -0.53846334 -1584.9084 0 514700 -1584.9084 -1584.9084 0.13082325 0.19308252 -0.0359516 0.23533883 -1584.9084 0 514800 -1584.9084 -1584.9084 0.032396881 0.02818734 0.063155399 0.0058479055 -1584.9084 0 514900 -1584.9084 -1584.9084 0.0032636658 -0.017250804 0.021665623 0.0053761781 -1584.9084 0 515000 -1584.9084 -1584.9084 -0.020251961 -0.00025647505 -0.039924763 -0.020574645 -1584.9084 0 515100 -1584.9084 -1584.9084 -0.00021587155 -0.0001481996 -0.00063091659 0.00013150154 -1584.9084 0 515200 -1584.9084 -1584.9084 5.4048715e-07 -3.3273006e-07 2.0762801e-06 -1.2208861e-07 -1584.9084 0 515215 -1584.9084 -1584.9084 -1.7705158e-07 -8.0581717e-07 4.7751359e-07 -2.0285118e-07 -1584.9084 0 Loop time of 2.14249 on 1 procs for 1287 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 = -1584.88130354 -1584.90837279 -1584.90837279 Force two-norm initial, final = 7.99306 1.12605e-09 Force max component initial, final = 7.65417 9.28833e-10 Final line search alpha, max atom move = 1 9.28833e-10 Iterations, force evaluations = 1287 2574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6509 | 1.6509 | 1.6509 | 0.0 | 77.06 Neigh | 0.20085 | 0.20085 | 0.20085 | 0.0 | 9.37 Comm | 0.082865 | 0.082865 | 0.082865 | 0.0 | 3.87 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.02 Modify | 0.0015388 | 0.0015388 | 0.0015388 | 0.0 | 0.07 Other | | 0.2059 | | | 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: 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 = 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 : 515215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515215 -1585.483 -1585.483 -2658.4556 783.73763 -632.00776 -8127.0967 -1585.483 0 515300 -1585.5236 -1585.5236 22.7269 -85.576051 66.976535 86.780216 -1585.5236 0 515400 -1585.5242 -1585.5242 -12.46681 -51.100851 13.377321 0.32309919 -1585.5242 0 515500 -1585.5243 -1585.5243 -14.239582 -10.234447 -5.3351542 -27.149144 -1585.5243 0 515600 -1585.5243 -1585.5243 1.1307986 -3.2882496 3.9875183 2.693127 -1585.5243 0 515700 -1585.5243 -1585.5243 0.40774434 2.3913309 -2.1877056 1.0196078 -1585.5243 0 515800 -1585.5243 -1585.5243 -0.2364605 0.0066772399 -0.84410299 0.12804425 -1585.5243 0 515900 -1585.5243 -1585.5243 -0.082590418 -0.11629489 -0.21330854 0.081832176 -1585.5243 0 516000 -1585.5243 -1585.5243 -0.023889896 -0.013521777 0.038341805 -0.096489717 -1585.5243 0 516100 -1585.5243 -1585.5243 0.080291294 0.032227739 0.096831965 0.11181418 -1585.5243 0 516159 -1585.5243 -1585.5243 0.0032036963 0.0062903289 0.0063162187 -0.0029954588 -1585.5243 0 Loop time of 1.68088 on 1 procs for 944 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 = -1585.48301822 -1585.52425972 -1585.52425972 Force two-norm initial, final = 9.78236 2.42809e-05 Force max component initial, final = 9.36809 7.27852e-06 Final line search alpha, max atom move = 1 7.27852e-06 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2264 | 1.2264 | 1.2264 | 0.0 | 72.96 Neigh | 0.23047 | 0.23047 | 0.23047 | 0.0 | 13.71 Comm | 0.067872 | 0.067872 | 0.067872 | 0.0 | 4.04 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.02 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.07 Other | | 0.1548 | | | 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: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 218 Dangerous builds = 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 : 516159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516159 -1586.2013 -1586.2013 -3077.6454 901.087 -726.61462 -9407.4085 -1586.2013 0 516200 -1586.2537 -1586.2537 31.167544 15.873785 156.6354 -79.006554 -1586.2537 0 516300 -1586.2578 -1586.2578 -111.69513 -320.83041 -132.34763 118.09265 -1586.2578 0 516400 -1586.2579 -1586.2579 -43.619724 -62.684185 -11.229197 -56.94579 -1586.2579 0 516500 -1586.2579 -1586.2579 -0.035454582 3.6684299 2.1811774 -5.955971 -1586.2579 0 516600 -1586.2579 -1586.2579 0.90608652 -0.62847877 0.43460576 2.9121326 -1586.2579 0 516700 -1586.2579 -1586.2579 0.031956942 -0.15803649 0.20948289 0.044424426 -1586.2579 0 516785 -1586.2579 -1586.2579 0.11742511 0.18962409 0.25107747 -0.088426215 -1586.2579 0 Loop time of 1.21622 on 1 procs for 626 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 = -1586.20131331 -1586.2579183 -1586.2579183 Force two-norm initial, final = 11.3266 0.000544673 Force max component initial, final = 10.8403 0.000289222 Final line search alpha, max atom move = 1 0.000289222 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81359 | 0.81359 | 0.81359 | 0.0 | 66.89 Neigh | 0.2478 | 0.2478 | 0.2478 | 0.0 | 20.37 Comm | 0.051471 | 0.051471 | 0.051471 | 0.0 | 4.23 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.07 Other | | 0.1023 | | | 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: 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 = 228 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 : 516785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516785 -1587.0209 -1587.0209 -3420.4978 937.01547 -780.61683 -10417.892 -1587.0209 0 516800 -1587.0781 -1587.0781 173.30985 302.64549 1677.8285 -1460.5444 -1587.0781 0 516900 -1587.091 -1587.091 -786.1524 -444.24983 -1108.4008 -805.80654 -1587.091 0 517000 -1587.0919 -1587.0919 3.0788974 4.6173981 -0.93840033 5.5576945 -1587.0919 0 517100 -1587.092 -1587.092 -6.5574582 5.6562655 5.5581733 -30.886813 -1587.092 0 517200 -1587.092 -1587.092 0.62357882 0.76922609 0.92032397 0.18118641 -1587.092 0 517300 -1587.092 -1587.092 -0.11989905 0.29535267 -0.031104276 -0.62394555 -1587.092 0 517400 -1587.092 -1587.092 -0.00024149522 -0.00033090581 -0.00023938497 -0.00015419487 -1587.092 0 517479 -1587.092 -1587.092 6.0605766e-06 4.0561338e-06 5.7805315e-06 8.3450646e-06 -1587.092 0 Loop time of 1.31351 on 1 procs for 694 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 = -1587.0208679 -1587.09195692 -1587.09195692 Force two-norm initial, final = 12.5388 1.86364e-08 Force max component initial, final = 12.0001 9.61279e-09 Final line search alpha, max atom move = 1 9.61279e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86512 | 0.86512 | 0.86512 | 0.0 | 65.86 Neigh | 0.28163 | 0.28163 | 0.28163 | 0.0 | 21.44 Comm | 0.056651 | 0.056651 | 0.056651 | 0.0 | 4.31 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.07 Other | | 0.109 | | | 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 260 Dangerous builds = 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 : 517479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517479 -1587.9103 -1587.9103 -3613.9148 913.54901 -864.67857 -10890.615 -1587.9103 0 517500 -1587.9825 -1587.9825 -621.19937 50.061833 53.794617 -1967.4546 -1587.9825 0 517600 -1587.9895 -1587.9895 -88.989486 98.19324 -105.3715 -259.7902 -1587.9895 0 517700 -1587.9898 -1587.9898 69.309766 60.492868 159.88299 -12.446559 -1587.9898 0 517800 -1587.9898 -1587.9898 0.50528285 2.2026689 -0.81740188 0.13058158 -1587.9898 0 517900 -1587.9898 -1587.9898 0.021849048 -0.50643643 -2.5134472 3.0854308 -1587.9898 0 518000 -1587.9898 -1587.9898 -3.9761568 -6.2922463 -4.6069208 -1.0293033 -1587.9898 0 518100 -1587.9898 -1587.9898 -0.12812728 -0.36215887 -0.2851478 0.26292482 -1587.9898 0 518200 -1587.9898 -1587.9898 -0.012107149 0.025174279 -0.0070579098 -0.054437816 -1587.9898 0 518300 -1587.9898 -1587.9898 0.04146542 0.065774231 0.029702345 0.028919686 -1587.9898 0 518303 -1587.9898 -1587.9898 -0.0029350007 0.0017851626 -0.010642017 5.1852376e-05 -1587.9898 0 Loop time of 1.63397 on 1 procs for 824 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 = -1587.91028974 -1587.98982451 -1587.98982451 Force two-norm initial, final = 13.1151 4.0405e-05 Force max component initial, final = 12.5392 1.22484e-05 Final line search alpha, max atom move = 1 1.22484e-05 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1337 | 1.1337 | 1.1337 | 0.0 | 69.38 Neigh | 0.28461 | 0.28461 | 0.28461 | 0.0 | 17.42 Comm | 0.069239 | 0.069239 | 0.069239 | 0.0 | 4.24 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.02 Modify | 0.0013175 | 0.0013175 | 0.0013175 | 0.0 | 0.08 Other | | 0.1449 | | | 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 252 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518303 -1588.8063 -1588.8063 -3583.6071 800.45055 -885.21834 -10666.054 -1588.8063 0 518400 -1588.8834 -1588.8834 -30.583581 -15.00785 -43.763303 -32.979589 -1588.8834 0 518500 -1588.8835 -1588.8835 3.9622125 31.243598 52.31509 -71.672051 -1588.8835 0 518600 -1588.8835 -1588.8835 2.4025277 5.5480264 -1.9484617 3.6080183 -1588.8835 0 518700 -1588.8835 -1588.8835 1.0533338 2.2781211 2.5450793 -1.6631989 -1588.8835 0 518800 -1588.8835 -1588.8835 -1.2848512 -0.87765385 -0.94793944 -2.0289603 -1588.8835 0 518900 -1588.8835 -1588.8835 -0.13469385 -0.438848 0.017241852 0.017524612 -1588.8835 0 519000 -1588.8835 -1588.8835 -0.0086639632 -0.013068884 -0.0063004884 -0.0066225174 -1588.8835 0 519100 -1588.8835 -1588.8835 -4.0254759e-06 -8.8599319e-06 -9.4728199e-06 6.256324e-06 -1588.8835 0 519133 -1588.8835 -1588.8835 -2.8554028e-07 -2.5714489e-07 -2.8208384e-07 -3.173921e-07 -1588.8835 0 Loop time of 1.52151 on 1 procs for 830 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 = -1588.80632454 -1588.8835369 -1588.8835369 Force two-norm initial, final = 12.8438 7.09393e-10 Force max component initial, final = 12.2753 3.65303e-10 Final line search alpha, max atom move = 1 3.65303e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0749 | 1.0749 | 1.0749 | 0.0 | 70.65 Neigh | 0.23448 | 0.23448 | 0.23448 | 0.0 | 15.41 Comm | 0.069475 | 0.069475 | 0.069475 | 0.0 | 4.57 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.07 Other | | 0.1414 | | | 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 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 : 519133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519133 -1589.6063 -1589.6063 -3137.2778 621.88749 -756.20417 -9277.5166 -1589.6063 0 519200 -1589.6634 -1589.6634 -584.6873 -1416.7904 167.19107 -504.46256 -1589.6634 0 519300 -1589.6649 -1589.6649 6.5785944 16.321459 3.1858856 0.22843884 -1589.6649 0 519400 -1589.6649 -1589.6649 -2.3876817 -2.6028267 -2.2469534 -2.313265 -1589.6649 0 519500 -1589.6649 -1589.6649 -1.0594786 -1.8838804 -0.70888423 -0.58567129 -1589.6649 0 519600 -1589.6649 -1589.6649 -0.21986407 -0.064945364 -1.1547257 0.56007885 -1589.6649 0 519700 -1589.6649 -1589.6649 0.0089034172 0.018082432 0.0025747847 0.006053035 -1589.6649 0 519800 -1589.6649 -1589.6649 -0.00011414994 -0.0010703456 0.00039847225 0.00032942352 -1589.6649 0 519900 -1589.6649 -1589.6649 8.6866563e-06 6.9909417e-06 9.6234182e-06 9.4456092e-06 -1589.6649 0 519974 -1589.6649 -1589.6649 -1.456463e-07 -1.2808548e-07 -2.3569543e-07 -7.3158003e-08 -1589.6649 0 Loop time of 1.58707 on 1 procs for 841 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 = -1589.60632943 -1589.66489955 -1589.66489955 Force two-norm initial, final = 11.1687 3.362e-10 Force max component initial, final = 10.6728 2.71065e-10 Final line search alpha, max atom move = 1 2.71065e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1459 | 1.1459 | 1.1459 | 0.0 | 72.20 Neigh | 0.2498 | 0.2498 | 0.2498 | 0.0 | 15.74 Comm | 0.060011 | 0.060011 | 0.060011 | 0.0 | 3.78 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.06 Other | | 0.1301 | | | 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: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 222 Dangerous builds = 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 : 519974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519974 -1590.1695 -1590.1695 -2170.3307 349.4262 -499.8447 -6360.5736 -1590.1695 0 520000 -1590.1939 -1590.1939 2.160465 -88.921521 -120.03621 215.43913 -1590.1939 0 520100 -1590.1966 -1590.1966 -180.08343 -456.24875 -75.583478 -8.4180462 -1590.1966 0 520200 -1590.1966 -1590.1966 -1.2955739 -6.1960836 2.3807922 -0.071430226 -1590.1966 0 520300 -1590.1966 -1590.1966 0.55402693 0.46479854 -0.099598508 1.2968808 -1590.1966 0 520400 -1590.1966 -1590.1966 0.64073822 2.1903167 -1.1798787 0.91177667 -1590.1966 0 520500 -1590.1966 -1590.1966 -0.37255871 -0.081482039 -0.68988321 -0.34631088 -1590.1966 0 520600 -1590.1966 -1590.1966 -0.22172291 -0.28987083 -0.0035892625 -0.37170862 -1590.1966 0 520700 -1590.1966 -1590.1966 0.20991487 0.20479616 0.14331519 0.28163326 -1590.1966 0 520800 -1590.1966 -1590.1966 0.0011873342 0.012070279 0.0091324452 -0.017640721 -1590.1966 0 520900 -1590.1966 -1590.1966 0.00075732747 0.00087210025 0.00073053729 0.00066934487 -1590.1966 0 521000 -1590.1966 -1590.1966 6.486627e-08 1.1432496e-07 -7.2314241e-08 1.5258809e-07 -1590.1966 0 521100 -1590.1966 -1590.1966 -3.332746e-07 -1.187755e-07 -4.6199534e-07 -4.1905295e-07 -1590.1966 0 521125 -1590.1966 -1590.1966 1.583171e-08 3.5177178e-09 3.7431856e-08 6.5455569e-09 -1590.1966 0 Loop time of 2.09052 on 1 procs for 1151 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 = -1590.16946358 -1590.19663237 -1590.19663237 Force two-norm initial, final = 7.65447 5.30937e-11 Force max component initial, final = 7.31461 4.30384e-11 Final line search alpha, max atom move = 1 4.30384e-11 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5678 | 1.5678 | 1.5678 | 0.0 | 75.00 Neigh | 0.2613 | 0.2613 | 0.2613 | 0.0 | 12.50 Comm | 0.077435 | 0.077435 | 0.077435 | 0.0 | 3.70 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.02 Modify | 0.0020006 | 0.0020006 | 0.0020006 | 0.0 | 0.10 Other | | 0.1816 | | | 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: 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 = 200 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521125 -1590.3534 -1590.3534 -675.42375 27.841662 -92.759951 -1961.353 -1590.3534 0 521200 -1590.3559 -1590.3559 112.58354 123.74978 109.92934 104.07149 -1590.3559 0 521300 -1590.3559 -1590.3559 -5.0599509 -17.429335 6.456086 -4.2066039 -1590.3559 0 521400 -1590.3559 -1590.3559 0.36556087 -0.11570352 0.3600044 0.85238173 -1590.3559 0 521500 -1590.3559 -1590.3559 0.1252008 -0.30089644 0.80037604 -0.1238772 -1590.3559 0 521600 -1590.3559 -1590.3559 -0.017774256 -0.0095012136 -0.027011036 -0.016810519 -1590.3559 0 521700 -1590.3559 -1590.3559 0.00023842766 0.00038292697 0.0001665601 0.0001657959 -1590.3559 0 521735 -1590.3559 -1590.3559 -7.1374137e-06 -5.3164253e-06 -8.5293346e-06 -7.5664811e-06 -1590.3559 0 Loop time of 1.05294 on 1 procs for 610 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 = -1590.35341509 -1590.35591984 -1590.35591984 Force two-norm initial, final = 2.3543 1.5815e-08 Force max component initial, final = 2.25502 9.80583e-09 Final line search alpha, max atom move = 1 9.80583e-09 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78952 | 0.78952 | 0.78952 | 0.0 | 74.98 Neigh | 0.12984 | 0.12984 | 0.12984 | 0.0 | 12.33 Comm | 0.04039 | 0.04039 | 0.04039 | 0.0 | 3.84 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.07 Other | | 0.09228 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 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 : 521735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521735 -1590.097 -1590.097 1116.8187 -283.32085 405.79495 3227.9819 -1590.097 0 521800 -1590.1033 -1590.1033 8.2387683 -7.2579285 -9.6138146 41.588048 -1590.1033 0 521900 -1590.1034 -1590.1034 -2.1665193 -5.3229109 -5.6341955 4.4575486 -1590.1034 0 522000 -1590.1034 -1590.1034 1.8340856 3.4490915 0.43615636 1.617009 -1590.1034 0 522100 -1590.1034 -1590.1034 0.14937747 0.22042401 0.34502082 -0.11731242 -1590.1034 0 522200 -1590.1034 -1590.1034 0.13580432 0.2616095 -0.12444597 0.27024942 -1590.1034 0 522300 -1590.1034 -1590.1034 0.3272565 0.21425562 0.81083002 -0.043316135 -1590.1034 0 522400 -1590.1034 -1590.1034 0.084792686 -0.045905592 0.14640526 0.15387839 -1590.1034 0 522500 -1590.1034 -1590.1034 -0.013466409 -0.02942552 -0.099626997 0.088653292 -1590.1034 0 522540 -1590.1034 -1590.1034 0.031277991 0.037100014 0.0024041413 0.054329818 -1590.1034 0 Loop time of 1.44298 on 1 procs for 805 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 = -1590.0970147 -1590.10342619 -1590.10342619 Force two-norm initial, final = 3.90991 9.11916e-05 Force max component initial, final = 3.71105 6.24584e-05 Final line search alpha, max atom move = 1 6.24584e-05 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.101 | 1.101 | 1.101 | 0.0 | 76.30 Neigh | 0.15491 | 0.15491 | 0.15491 | 0.0 | 10.74 Comm | 0.053515 | 0.053515 | 0.053515 | 0.0 | 3.71 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.08 Other | | 0.1322 | | | 9.16 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: 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 = 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 : 522540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522540 -1589.4711 -1589.4711 2645.3928 -738.98605 826.18827 7848.9761 -1589.4711 0 522600 -1589.5062 -1589.5062 -158.02722 -272.4277 162.40035 -364.05432 -1589.5062 0 522700 -1589.5075 -1589.5075 -36.248462 -46.820953 -37.719591 -24.204842 -1589.5075 0 522800 -1589.5075 -1589.5075 0.98742039 1.2409934 0.70269563 1.0185721 -1589.5075 0 522900 -1589.5076 -1589.5076 -0.80105002 -0.44378264 -1.7618224 -0.19754506 -1589.5076 0 523000 -1589.5076 -1589.5076 -0.17830383 0.22327426 -0.65136419 -0.10682156 -1589.5076 0 523026 -1589.5076 -1589.5076 -0.01359152 -0.11582149 0.078952472 -0.0039055412 -1589.5076 0 Loop time of 0.929692 on 1 procs for 486 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 = -1589.47105851 -1589.50755088 -1589.50755088 Force two-norm initial, final = 9.49846 0.000187468 Force max component initial, final = 9.02455 0.00013322 Final line search alpha, max atom move = 1 0.00013322 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59953 | 0.59953 | 0.59953 | 0.0 | 64.49 Neigh | 0.21496 | 0.21496 | 0.21496 | 0.0 | 23.12 Comm | 0.039967 | 0.039967 | 0.039967 | 0.0 | 4.30 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.06 Other | | 0.07453 | | | 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: 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 = 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 : 523026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523026 -1588.6334 -1588.6334 3783.3503 -929.92191 1087.7201 11192.253 -1588.6334 0 523100 -1588.7019 -1588.7019 -943.18163 -801.512 -919.77779 -1108.2551 -1588.7019 0 523200 -1588.7026 -1588.7026 14.557447 31.195915 -4.8692259 17.345653 -1588.7026 0 523300 -1588.7027 -1588.7027 -6.5606849 -5.0529077 0.193868 -14.823015 -1588.7027 0 523400 -1588.7027 -1588.7027 -1.4394979 -2.1065727 6.1153944 -8.3273153 -1588.7027 0 523500 -1588.7027 -1588.7027 0.71183532 0.22552281 0.75494127 1.1550419 -1588.7027 0 523599 -1588.7027 -1588.7027 0.13297127 0.031310492 0.10060031 0.267003 -1588.7027 0 Loop time of 1.11158 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1588.63340692 -1588.70265236 -1588.70265236 Force two-norm initial, final = 13.5022 0.00050173 Force max component initial, final = 12.8719 0.000307049 Final line search alpha, max atom move = 1 0.000307049 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71836 | 0.71836 | 0.71836 | 0.0 | 64.63 Neigh | 0.25292 | 0.25292 | 0.25292 | 0.0 | 22.75 Comm | 0.048444 | 0.048444 | 0.048444 | 0.0 | 4.36 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.06 Other | | 0.09099 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 225 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 : 523599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523599 -1587.7338 -1587.7338 4242.2367 -1058.9318 1213.2063 12572.436 -1587.7338 0 523600 -1587.7384 -1587.7384 -2749.2921 -3532.7126 -2814.2427 -1900.9211 -1587.7384 0 523700 -1587.8189 -1587.8189 -171.24931 -42.124469 -511.9736 40.350125 -1587.8189 0 523800 -1587.8192 -1587.8192 5.9042312 -3.654572 -3.0530182 24.420284 -1587.8192 0 523900 -1587.8192 -1587.8192 6.0620319 8.3657298 8.3983101 1.4220558 -1587.8192 0 524000 -1587.8192 -1587.8192 8.7635583 15.419245 10.770144 0.10128659 -1587.8192 0 524094 -1587.8192 -1587.8192 0.14536644 0.077853275 -0.051929696 0.41017573 -1587.8192 0 Loop time of 1.00849 on 1 procs for 495 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1587.7338198 -1587.81918937 -1587.81918937 Force two-norm initial, final = 15.1664 0.000541838 Force max component initial, final = 14.4644 0.000471874 Final line search alpha, max atom move = 1 0.000471874 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62793 | 0.62793 | 0.62793 | 0.0 | 62.26 Neigh | 0.2567 | 0.2567 | 0.2567 | 0.0 | 25.45 Comm | 0.043649 | 0.043649 | 0.043649 | 0.0 | 4.33 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.06 Other | | 0.07944 | | | 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: 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 = 247 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 : 524094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524094 -1587.3159 -1587.3159 2195.7062 497.41704 -501.49904 6591.2007 -1587.3159 0 524100 -1587.332 -1587.332 -566.69244 43.986684 -666.07512 -1077.9889 -1587.332 0 524200 -1587.3404 -1587.3404 16.110454 85.389128 -111.64395 74.586187 -1587.3404 0 524300 -1587.3404 -1587.3404 -36.331639 -15.324895 -36.619882 -57.05014 -1587.3404 0 524400 -1587.3404 -1587.3404 -3.429884 -2.211161 -2.234409 -5.844082 -1587.3404 0 524500 -1587.3404 -1587.3404 0.034257139 0.44729791 -0.25359237 -0.090934123 -1587.3404 0 524600 -1587.3404 -1587.3404 0.041454988 0.082317226 -0.020899995 0.062947732 -1587.3404 0 524700 -1587.3404 -1587.3404 0.020429933 0.11687859 -0.11278395 0.057195154 -1587.3404 0 524800 -1587.3404 -1587.3404 -0.057584936 -0.04538216 -0.053012681 -0.074359968 -1587.3404 0 524900 -1587.3404 -1587.3404 -0.00013804602 -0.00011988012 -0.0002174148 -7.684313e-05 -1587.3404 0 525000 -1587.3404 -1587.3404 -5.3269134e-07 -2.135692e-07 9.8564176e-08 -1.483069e-06 -1587.3404 0 525009 -1587.3404 -1587.3404 -2.0476255e-07 -1.3485956e-07 -1.9632881e-07 -2.8309929e-07 -1587.3404 0 Loop time of 1.69845 on 1 procs for 915 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1587.31586838 -1587.34039347 -1587.34039347 Force two-norm initial, final = 7.9328 4.57357e-10 Force max component initial, final = 7.58627 3.2583e-10 Final line search alpha, max atom move = 1 3.2583e-10 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2684 | 1.2684 | 1.2684 | 0.0 | 74.68 Neigh | 0.19644 | 0.19644 | 0.19644 | 0.0 | 11.57 Comm | 0.067901 | 0.067901 | 0.067901 | 0.0 | 4.00 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.02 Modify | 0.0012946 | 0.0012946 | 0.0012946 | 0.0 | 0.08 Other | | 0.1642 | | | 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: 59599 ave 59599 max 59599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59599 Ave neighs/atom = 513.784 Neighbor list builds = 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 : 525009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525009 -1586.3656 -1586.3656 4283.3229 -1104.5117 962.97984 12991.501 -1586.3656 0 525100 -1586.4536 -1586.4536 -107.26552 -93.605592 -57.104068 -171.0869 -1586.4536 0 525200 -1586.4546 -1586.4546 3.6684319 12.123001 -2.4050719 1.2873664 -1586.4546 0 525300 -1586.4546 -1586.4546 -6.9073403 3.9674284 -17.318709 -7.3707399 -1586.4546 0 525400 -1586.4546 -1586.4546 -0.29510954 -1.5167172 0.7310613 -0.099672709 -1586.4546 0 525500 -1586.4547 -1586.4547 -0.81669997 -0.14255022 -0.74309992 -1.5644498 -1586.4547 0 525600 -1586.4547 -1586.4547 -0.00060189876 0.0041176438 -0.0057740219 -0.00014931814 -1586.4547 0 525700 -1586.4547 -1586.4547 -0.0002580239 -0.0015382824 0.00058249372 0.00018171696 -1586.4547 0 525800 -1586.4547 -1586.4547 1.6571899e-09 -3.7049219e-09 3.657822e-08 -2.7901728e-08 -1586.4547 0 525850 -1586.4547 -1586.4547 -5.949306e-08 1.4103124e-07 -1.0498062e-07 -2.145298e-07 -1586.4547 0 Loop time of 1.68422 on 1 procs for 841 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 = -1586.36556164 -1586.45465063 -1586.45465063 Force two-norm initial, final = 15.6388 4.77859e-10 Force max component initial, final = 14.9563 2.46964e-10 Final line search alpha, max atom move = 1 2.46964e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2136 | 1.2136 | 1.2136 | 0.0 | 72.06 Neigh | 0.24382 | 0.24382 | 0.24382 | 0.0 | 14.48 Comm | 0.069244 | 0.069244 | 0.069244 | 0.0 | 4.11 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.02 Modify | 0.0011959 | 0.0011959 | 0.0011959 | 0.0 | 0.07 Other | | 0.1561 | | | 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: 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 = 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 : 525850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525850 -1585.5876 -1585.5876 3869.498 -1063.0945 842.09737 11829.491 -1585.5876 0 525900 -1585.6584 -1585.6584 196.8002 -389.60652 242.29962 737.70749 -1585.6584 0 526000 -1585.6608 -1585.6608 -8.2013607 5.9094975 -24.700809 -5.8127708 -1585.6608 0 526100 -1585.6609 -1585.6609 -12.929225 -33.944428 36.875103 -41.71835 -1585.6609 0 526200 -1585.661 -1585.661 6.6641887 9.3616591 3.9814523 6.6494546 -1585.661 0 526300 -1585.661 -1585.661 -0.071983633 -0.038589729 -2.3634636 2.1861024 -1585.661 0 526400 -1585.661 -1585.661 -0.054304278 -0.088857322 -0.05463055 -0.019424963 -1585.661 0 526500 -1585.661 -1585.661 -0.00053655531 -0.0016159173 0.00066575843 -0.0006595071 -1585.661 0 526600 -1585.661 -1585.661 -4.4316867e-06 -3.2342235e-05 1.7901697e-06 1.7257005e-05 -1585.661 0 526604 -1585.661 -1585.661 -3.2199994e-07 -1.1785995e-06 -1.0643414e-06 1.2769411e-06 -1585.661 0 Loop time of 1.38305 on 1 procs for 754 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1585.58758762 -1585.66095572 -1585.66095572 Force two-norm initial, final = 14.236 4.85997e-09 Force max component initial, final = 13.6246 1.47068e-09 Final line search alpha, max atom move = 1 1.47068e-09 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98238 | 0.98238 | 0.98238 | 0.0 | 71.03 Neigh | 0.22135 | 0.22135 | 0.22135 | 0.0 | 16.00 Comm | 0.055182 | 0.055182 | 0.055182 | 0.0 | 3.99 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.02 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.07 Other | | 0.1229 | | | 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: 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 = 203 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526604 -1584.9264 -1584.9264 3339.6413 -950.05452 729.50563 10239.473 -1584.9264 0 526700 -1584.9811 -1584.9811 76.075153 -83.174113 537.06504 -225.66546 -1584.9811 0 526800 -1584.9814 -1584.9814 -11.934942 -21.930678 -16.535377 2.6612281 -1584.9814 0 526900 -1584.9814 -1584.9814 -6.1316526 -2.2898795 0.87532521 -16.980404 -1584.9814 0 527000 -1584.9814 -1584.9814 -1.3035024 -1.9088892 1.4033898 -3.4050076 -1584.9814 0 527100 -1584.9814 -1584.9814 0.27976075 0.40484301 0.32522876 0.10921048 -1584.9814 0 527200 -1584.9814 -1584.9814 -0.32624057 -1.1590569 -0.95246696 1.1328021 -1584.9814 0 527300 -1584.9814 -1584.9814 0.30258777 0.22506969 0.3414712 0.34122241 -1584.9814 0 527400 -1584.9814 -1584.9814 -0.046803683 0.036663596 -0.010014276 -0.16706037 -1584.9814 0 527500 -1584.9814 -1584.9814 -0.0013756233 0.00015910473 0.0071179299 -0.011403905 -1584.9814 0 527600 -1584.9814 -1584.9814 -8.7006021e-05 -0.0008103279 -6.7721904e-05 0.00061703174 -1584.9814 0 527700 -1584.9814 -1584.9814 -1.5983667e-05 -1.8266703e-05 -1.9315283e-05 -1.0369016e-05 -1584.9814 0 527723 -1584.9814 -1584.9814 2.5848514e-07 8.8534068e-06 5.2492584e-07 -8.6028772e-06 -1584.9814 0 Loop time of 1.89453 on 1 procs for 1119 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1584.92637364 -1584.98140908 -1584.98140908 Force two-norm initial, final = 12.3201 1.42991e-08 Force max component initial, final = 11.7982 1.02054e-08 Final line search alpha, max atom move = 1 1.02054e-08 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4295 | 1.4295 | 1.4295 | 0.0 | 75.45 Neigh | 0.21204 | 0.21204 | 0.21204 | 0.0 | 11.19 Comm | 0.074058 | 0.074058 | 0.074058 | 0.0 | 3.91 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.02 Modify | 0.0013659 | 0.0013659 | 0.0013659 | 0.0 | 0.07 Other | | 0.1773 | | | 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: 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 = 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 : 527723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527723 -1584.3875 -1584.3875 2755.2013 -858.65199 601.42799 8522.8278 -1584.3875 0 527800 -1584.4245 -1584.4245 60.826605 41.66644 62.271584 78.541791 -1584.4245 0 527900 -1584.4252 -1584.4252 -62.296298 25.793675 -124.79258 -87.889992 -1584.4252 0 528000 -1584.4253 -1584.4253 -25.230592 -12.107633 -19.032284 -44.551859 -1584.4253 0 528100 -1584.4253 -1584.4253 0.17657592 0.76347829 -2.0717488 1.8379983 -1584.4253 0 528200 -1584.4253 -1584.4253 -1.9679214 -3.4283632 1.6306582 -4.1060593 -1584.4253 0 528300 -1584.4253 -1584.4253 -0.32514728 -0.83382653 0.021300067 -0.16291537 -1584.4253 0 528400 -1584.4253 -1584.4253 -0.0055774332 -0.041393014 -0.060092313 0.084753028 -1584.4253 0 528500 -1584.4253 -1584.4253 0.001041105 0.0044681857 0.0028539156 -0.0041987864 -1584.4253 0 528600 -1584.4253 -1584.4253 6.3391831e-05 -3.2268808e-05 5.1278951e-05 0.00017116535 -1584.4253 0 528700 -1584.4253 -1584.4253 3.5674138e-05 4.2259904e-05 5.1033421e-05 1.372909e-05 -1584.4253 0 528800 -1584.4253 -1584.4253 1.0522727e-06 9.7740452e-07 1.1702716e-06 1.0091419e-06 -1584.4253 0 528824 -1584.4253 -1584.4253 3.5057383e-08 -5.735863e-09 3.013675e-08 8.0771263e-08 -1584.4253 0 Loop time of 1.90892 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 = -1584.38752189 -1584.42526572 -1584.42526572 Force two-norm initial, final = 10.2505 1.06898e-10 Force max component initial, final = 9.82383 9.31e-11 Final line search alpha, max atom move = 1 9.31e-11 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4403 | 1.4403 | 1.4403 | 0.0 | 75.45 Neigh | 0.21319 | 0.21319 | 0.21319 | 0.0 | 11.17 Comm | 0.073829 | 0.073829 | 0.073829 | 0.0 | 3.87 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0013154 | 0.0013154 | 0.0013154 | 0.0 | 0.07 Other | | 0.18 | | | 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: 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 = 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 : 528824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528824 -1583.9718 -1583.9718 2089.3493 -687.20377 438.74778 6516.5038 -1583.9718 0 528900 -1583.9941 -1583.9941 -20.183094 1.207768 -52.543233 -9.2138178 -1583.9941 0 529000 -1583.9945 -1583.9945 32.985808 29.18865 115.61944 -45.85067 -1583.9945 0 529100 -1583.9945 -1583.9945 -14.224741 -5.4190695 -25.641386 -11.613768 -1583.9945 0 529200 -1583.9946 -1583.9946 -1.2122488 -0.12675781 -9.2041014 5.6941128 -1583.9946 0 529300 -1583.9946 -1583.9946 0.070467967 -0.35740862 1.9176431 -1.3488306 -1583.9946 0 529400 -1583.9946 -1583.9946 0.32231776 0.89959856 0.58189578 -0.51454105 -1583.9946 0 529500 -1583.9946 -1583.9946 -0.012178371 -0.036700115 -0.025722607 0.025887608 -1583.9946 0 529600 -1583.9946 -1583.9946 0.00020507921 0.00025747912 0.00017920857 0.00017854993 -1583.9946 0 529700 -1583.9946 -1583.9946 0.00013585945 -4.629491e-05 0.00025748719 0.00019638608 -1583.9946 0 529800 -1583.9946 -1583.9946 1.1371258e-07 1.1965263e-07 -7.2039933e-09 2.2868909e-07 -1583.9946 0 529854 -1583.9946 -1583.9946 2.381928e-07 6.0666926e-07 -1.5842877e-07 2.663379e-07 -1583.9946 0 Loop time of 1.95304 on 1 procs for 1030 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 = -1583.97180399 -1583.99455083 -1583.99455083 Force two-norm initial, final = 7.84426 7.94073e-10 Force max component initial, final = 7.51358 6.99684e-10 Final line search alpha, max atom move = 1 6.99684e-10 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4146 | 1.4146 | 1.4146 | 0.0 | 72.43 Neigh | 0.28291 | 0.28291 | 0.28291 | 0.0 | 14.49 Comm | 0.079495 | 0.079495 | 0.079495 | 0.0 | 4.07 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.02 Modify | 0.0015352 | 0.0015352 | 0.0015352 | 0.0 | 0.08 Other | | 0.1742 | | | 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: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 254 Dangerous builds = 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 : 529854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529854 -1583.6765 -1583.6765 1443.1543 -582.38397 306.77928 4605.0676 -1583.6765 0 529900 -1583.6873 -1583.6873 319.78859 110.27754 393.34094 455.74729 -1583.6873 0 530000 -1583.688 -1583.688 29.772722 -66.508742 118.65256 37.174346 -1583.688 0 530100 -1583.688 -1583.688 0.48645624 1.535459 1.5214258 -1.597516 -1583.688 0 530200 -1583.688 -1583.688 0.31768271 0.59615136 1.2295839 -0.87268716 -1583.688 0 530300 -1583.688 -1583.688 -0.98351268 -1.53735 1.1539753 -2.5671633 -1583.688 0 530400 -1583.688 -1583.688 -0.072166637 -0.10228322 0.0076863177 -0.12190301 -1583.688 0 530500 -1583.688 -1583.688 -0.045765273 -0.12468407 0.042578653 -0.055190404 -1583.688 0 530600 -1583.688 -1583.688 -0.00036166691 0.0079692407 -0.0067701099 -0.0022841316 -1583.688 0 530700 -1583.688 -1583.688 -0.00018969446 -0.00068462833 -0.0001941289 0.00030967384 -1583.688 0 530800 -1583.688 -1583.688 -5.2995342e-05 -0.00011400022 -0.00014636639 0.00010138058 -1583.688 0 530900 -1583.688 -1583.688 -3.6218305e-06 -3.5184428e-06 -4.5216693e-06 -2.8253795e-06 -1583.688 0 530914 -1583.688 -1583.688 -1.7269777e-07 -1.6928392e-07 -2.4031768e-07 -1.084917e-07 -1583.688 0 Loop time of 1.83923 on 1 procs for 1060 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 = -1583.67646573 -1583.6880138 -1583.6880138 Force two-norm initial, final = 5.55547 5.58792e-10 Force max component initial, final = 5.31098 2.77199e-10 Final line search alpha, max atom move = 1 2.77199e-10 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4127 | 1.4127 | 1.4127 | 0.0 | 76.81 Neigh | 0.176 | 0.176 | 0.176 | 0.0 | 9.57 Comm | 0.07127 | 0.07127 | 0.07127 | 0.0 | 3.87 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.02 Modify | 0.0014138 | 0.0014138 | 0.0014138 | 0.0 | 0.08 Other | | 0.1775 | | | 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: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 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 : 530914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530914 -1583.5002 -1583.5002 934.14288 -229.87748 211.4082 2820.8979 -1583.5002 0 531000 -1583.5044 -1583.5044 -5.3318208 6.3470859 -17.229534 -5.1130142 -1583.5044 0 531100 -1583.5044 -1583.5044 0.89879588 5.6319181 -1.7695535 -1.165977 -1583.5044 0 531200 -1583.5045 -1583.5045 -0.46101207 1.1423547 -2.4488295 -0.076561374 -1583.5045 0 531300 -1583.5045 -1583.5045 0.0758272 0.58017486 -0.20924669 -0.14344657 -1583.5045 0 531400 -1583.5045 -1583.5045 0.096102022 0.26299942 0.052036406 -0.026729758 -1583.5045 0 531500 -1583.5045 -1583.5045 0.025123456 -0.021010705 0.052992306 0.043388767 -1583.5045 0 531600 -1583.5045 -1583.5045 0.011612981 0.012059273 0.0010491036 0.021730567 -1583.5045 0 531700 -1583.5045 -1583.5045 -9.3022634e-05 -0.00040013787 3.8559536e-05 8.2510429e-05 -1583.5045 0 531800 -1583.5045 -1583.5045 -5.9935417e-07 -3.4072769e-06 9.7598768e-07 6.3322675e-07 -1583.5045 0 531900 -1583.5045 -1583.5045 5.7856207e-08 7.9803618e-08 7.4346851e-08 1.9418153e-08 -1583.5045 0 531925 -1583.5045 -1583.5045 3.9740208e-08 4.4851942e-08 2.2354991e-08 5.2013691e-08 -1583.5045 0 Loop time of 1.66136 on 1 procs for 1011 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1583.50018039 -1583.50445077 -1583.50445077 Force two-norm initial, final = 3.38513 1.25744e-10 Force max component initial, final = 3.25388 5.99974e-11 Final line search alpha, max atom move = 1 5.99974e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2908 | 1.2908 | 1.2908 | 0.0 | 77.69 Neigh | 0.1431 | 0.1431 | 0.1431 | 0.0 | 8.61 Comm | 0.064396 | 0.064396 | 0.064396 | 0.0 | 3.88 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.02 Modify | 0.0012901 | 0.0012901 | 0.0012901 | 0.0 | 0.08 Other | | 0.1615 | | | 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: 59426 ave 59426 max 59426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59426 Ave neighs/atom = 512.293 Neighbor list builds = 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 : 531925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531925 -1583.4413 -1583.4413 308.42195 -75.00931 64.906635 935.36853 -1583.4413 0 532000 -1583.4418 -1583.4418 33.555943 48.971024 25.865667 25.831137 -1583.4418 0 532100 -1583.4418 -1583.4418 -0.088636929 -1.1048127 0.46483221 0.37406973 -1583.4418 0 532200 -1583.4418 -1583.4418 0.37503757 0.52989933 -0.59123159 1.186445 -1583.4418 0 532300 -1583.4418 -1583.4418 -0.93618723 -1.5355912 -0.59133304 -0.6816374 -1583.4418 0 532400 -1583.4418 -1583.4418 0.0052333265 0.0019621589 0.01028314 0.003454681 -1583.4418 0 532469 -1583.4418 -1583.4418 0.00023190544 0.0003203096 0.00015450524 0.0002209015 -1583.4418 0 Loop time of 0.889262 on 1 procs for 544 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1583.44132523 -1583.44181685 -1583.44181685 Force two-norm initial, final = 1.12343 6.27866e-07 Force max component initial, final = 1.07906 3.6953e-07 Final line search alpha, max atom move = 1 3.6953e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67798 | 0.67798 | 0.67798 | 0.0 | 76.24 Neigh | 0.092691 | 0.092691 | 0.092691 | 0.0 | 10.42 Comm | 0.034284 | 0.034284 | 0.034284 | 0.0 | 3.86 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.07 Other | | 0.08355 | | | 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: 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 = 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 : 532469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532469 -1583.4999 -1583.4999 -268.93441 100.65194 -43.730172 -863.72498 -1583.4999 0 532500 -1583.5003 -1583.5003 108.76635 145.51207 25.46117 155.3258 -1583.5003 0 532600 -1583.5003 -1583.5003 1.9270681 1.7135474 0.04744384 4.0202131 -1583.5003 0 532700 -1583.5003 -1583.5003 0.13071414 0.24055762 0.30210227 -0.15051746 -1583.5003 0 532800 -1583.5003 -1583.5003 -0.037020489 0.0067334328 0.34140641 -0.45920131 -1583.5003 0 532900 -1583.5003 -1583.5003 -0.15955839 -0.10132218 -0.23345546 -0.14389753 -1583.5003 0 533000 -1583.5003 -1583.5003 -0.000388489 -0.0027481356 0.0022353904 -0.00065272179 -1583.5003 0 533100 -1583.5003 -1583.5003 -0.00017927849 0.00065089349 -0.00010981046 -0.0010789185 -1583.5003 0 533200 -1583.5003 -1583.5003 3.5655834e-06 2.3512814e-05 2.3004059e-05 -3.5820123e-05 -1583.5003 0 533300 -1583.5003 -1583.5003 1.743271e-07 1.9676228e-07 1.4903257e-07 1.7718644e-07 -1583.5003 0 533378 -1583.5003 -1583.5003 2.8406325e-08 -4.0780409e-08 2.904716e-08 9.6952225e-08 -1583.5003 0 Loop time of 1.44948 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1583.49989929 -1583.50030607 -1583.50030607 Force two-norm initial, final = 1.03762 1.30881e-10 Force max component initial, final = 0.996448 1.1185e-10 Final line search alpha, max atom move = 1 1.1185e-10 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1711 | 1.1711 | 1.1711 | 0.0 | 80.80 Neigh | 0.077643 | 0.077643 | 0.077643 | 0.0 | 5.36 Comm | 0.054354 | 0.054354 | 0.054354 | 0.0 | 3.75 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.02 Modify | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.08 Other | | 0.145 | | | 10.00 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: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533378 -1583.676 -1583.676 -820.20928 280.85111 -171.50545 -2569.9735 -1583.676 0 533400 -1583.6794 -1583.6794 57.256566 -646.74926 711.17257 107.34639 -1583.6794 0 533500 -1583.6798 -1583.6798 2.877097 2.6975585 2.9802512 2.9534814 -1583.6798 0 533600 -1583.6798 -1583.6798 1.7062861 1.9171993 1.7295553 1.4721036 -1583.6798 0 533700 -1583.6798 -1583.6798 -0.54670556 -0.23030808 -0.6935951 -0.71621349 -1583.6798 0 533800 -1583.6798 -1583.6798 -0.053773129 0.62461215 -0.033703732 -0.7522278 -1583.6798 0 533900 -1583.6798 -1583.6798 -0.011323651 0.058793212 -0.054358984 -0.038405181 -1583.6798 0 534000 -1583.6798 -1583.6798 -0.0046791517 -0.012976499 -0.035298853 0.034237896 -1583.6798 0 534003 -1583.6798 -1583.6798 0.0095992175 -0.038941672 0.035061324 0.032678001 -1583.6798 0 Loop time of 1.15372 on 1 procs for 625 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 = -1583.67597478 -1583.67980541 -1583.67980541 Force two-norm initial, final = 3.09322 7.49214e-05 Force max component initial, final = 2.96478 4.4919e-05 Final line search alpha, max atom move = 1 4.4919e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85747 | 0.85747 | 0.85747 | 0.0 | 74.32 Neigh | 0.14079 | 0.14079 | 0.14079 | 0.0 | 12.20 Comm | 0.048687 | 0.048687 | 0.048687 | 0.0 | 4.22 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.07 Other | | 0.1058 | | | 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: 59456 ave 59456 max 59456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59456 Ave neighs/atom = 512.552 Neighbor list builds = 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 : 534003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534003 -1583.9706 -1583.9706 -1346.8544 487.18623 -284.1323 -4243.6172 -1583.9706 0 534100 -1583.9811 -1583.9811 384.55897 479.01031 252.39588 422.27072 -1583.9811 0 534200 -1583.9812 -1583.9812 1.6780104 2.3583592 7.3638203 -4.6881484 -1583.9812 0 534300 -1583.9812 -1583.9812 -17.13913 -15.158999 -22.980837 -13.277556 -1583.9812 0 534400 -1583.9812 -1583.9812 0.55180842 0.441713 0.6684678 0.54524446 -1583.9812 0 534500 -1583.9812 -1583.9812 0.027641789 0.040935487 0.021098362 0.020891519 -1583.9812 0 534600 -1583.9812 -1583.9812 0.00018815266 0.00010053484 0.00045045369 1.3469436e-05 -1583.9812 0 534700 -1583.9812 -1583.9812 2.3727941e-07 7.958031e-07 5.2217165e-07 -6.0613652e-07 -1583.9812 0 534800 -1583.9812 -1583.9812 1.0654204e-06 3.2413041e-07 1.8263266e-06 1.0458043e-06 -1583.9812 0 534823 -1583.9812 -1583.9812 -3.2169891e-07 -9.1090136e-07 -5.4911711e-07 4.9492175e-07 -1583.9812 0 Loop time of 1.46429 on 1 procs for 820 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 = -1583.97056046 -1583.98122481 -1583.98122481 Force two-norm initial, final = 5.11122 1.37188e-09 Force max component initial, final = 4.89503 1.05053e-09 Final line search alpha, max atom move = 1 1.05053e-09 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0659 | 1.0659 | 1.0659 | 0.0 | 72.79 Neigh | 0.20777 | 0.20777 | 0.20777 | 0.0 | 14.19 Comm | 0.057453 | 0.057453 | 0.057453 | 0.0 | 3.92 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.07 Other | | 0.1319 | | | 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: 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 = 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 : 534823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534823 -1584.3857 -1584.3857 -1916.056 589.87144 -425.30521 -5912.7343 -1584.3857 0 534900 -1584.4058 -1584.4058 19.012227 180.71035 244.64355 -368.31722 -1584.4058 0 535000 -1584.4065 -1584.4065 -58.046881 -181.86896 28.679069 -20.950748 -1584.4065 0 535100 -1584.4066 -1584.4066 -4.2399779 -14.431884 -7.413424 9.1253737 -1584.4066 0 535200 -1584.4066 -1584.4066 4.32833 5.3393474 4.4498939 3.1957487 -1584.4066 0 535300 -1584.4066 -1584.4066 -0.062456674 0.18348473 -0.090169953 -0.2806848 -1584.4066 0 535400 -1584.4066 -1584.4066 0.27328954 0.17381558 0.67683317 -0.030780128 -1584.4066 0 535500 -1584.4066 -1584.4066 0.33422519 0.32596132 0.5791923 0.097521966 -1584.4066 0 535600 -1584.4066 -1584.4066 -0.0059829145 0.00073485839 -0.021902851 0.0032192493 -1584.4066 0 535700 -1584.4066 -1584.4066 -0.016730823 -0.0099384457 -0.030154014 -0.010100009 -1584.4066 0 535762 -1584.4066 -1584.4066 -0.00088864115 -0.0014612999 -0.00040746358 -0.00079716001 -1584.4066 0 Loop time of 1.72502 on 1 procs for 939 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 = -1584.38570259 -1584.40662025 -1584.40662025 Force two-norm initial, final = 7.11079 2.01032e-06 Force max component initial, final = 6.81919 1.68487e-06 Final line search alpha, max atom move = 1 1.68487e-06 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2404 | 1.2404 | 1.2404 | 0.0 | 71.90 Neigh | 0.25653 | 0.25653 | 0.25653 | 0.0 | 14.87 Comm | 0.073215 | 0.073215 | 0.073215 | 0.0 | 4.24 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.02 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.06 Other | | 0.1536 | | | 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: 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 = 243 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535762 -1584.9237 -1584.9237 -2390.1531 739.52093 -505.83859 -7404.1416 -1584.9237 0 535800 -1584.9549 -1584.9549 604.62462 1075.539 568.1728 170.16206 -1584.9549 0 535900 -1584.9576 -1584.9576 8.4364509 30.742152 30.676873 -36.109672 -1584.9576 0 536000 -1584.9576 -1584.9576 -2.507678 9.7976729 11.005735 -28.326442 -1584.9576 0 536100 -1584.9576 -1584.9576 -6.1851321 -0.39576585 -14.903051 -3.2565794 -1584.9576 0 536200 -1584.9576 -1584.9576 0.24412098 0.32853247 0.22593422 0.17789626 -1584.9576 0 536300 -1584.9576 -1584.9576 0.14857568 0.3075316 0.017838295 0.12035716 -1584.9576 0 536400 -1584.9576 -1584.9576 0.1843908 0.32110237 -0.13208733 0.36415735 -1584.9576 0 536500 -1584.9576 -1584.9576 0.0045343492 -0.0018388582 0.035540699 -0.020098793 -1584.9576 0 536589 -1584.9576 -1584.9576 -5.6984705e-05 -0.00044581593 -0.00030073828 0.0005756001 -1584.9576 0 Loop time of 1.53664 on 1 procs for 827 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1584.92367486 -1584.95764302 -1584.95764302 Force two-norm initial, final = 8.90837 1.22742e-06 Force max component initial, final = 8.53715 6.63687e-07 Final line search alpha, max atom move = 1 6.63687e-07 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0972 | 1.0972 | 1.0972 | 0.0 | 71.40 Neigh | 0.2395 | 0.2395 | 0.2395 | 0.0 | 15.59 Comm | 0.060724 | 0.060724 | 0.060724 | 0.0 | 3.95 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.02 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.07 Other | | 0.138 | | | 8.98 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: 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 = 200 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 : 536589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536589 -1585.5833 -1585.5833 -2889.5233 796.54914 -625.53593 -8839.5832 -1585.5833 0 536600 -1585.6225 -1585.6225 -194.7336 33.385615 164.22074 -781.80715 -1585.6225 0 536700 -1585.6321 -1585.6321 -1.6152655 46.736212 56.550263 -108.13227 -1585.6321 0 536800 -1585.6326 -1585.6326 -10.238687 16.005697 -0.74006796 -45.981692 -1585.6326 0 536900 -1585.6326 -1585.6326 -1.3765281 -2.4069057 -1.7331648 0.010486282 -1585.6326 0 537000 -1585.6326 -1585.6326 -0.74727991 0.059979767 -0.80670853 -1.495111 -1585.6326 0 537100 -1585.6326 -1585.6326 -0.095981932 -0.15609498 -0.12363965 -0.0082111622 -1585.6326 0 537200 -1585.6326 -1585.6326 0.0019250947 -0.00097030001 0.0018012491 0.004944335 -1585.6326 0 537223 -1585.6326 -1585.6326 -0.00088006471 -0.0011755651 -0.0008811886 -0.00058344045 -1585.6326 0 Loop time of 1.25088 on 1 procs for 634 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1585.58333658 -1585.6325705 -1585.6325705 Force two-norm initial, final = 10.6295 3.46697e-06 Force max component initial, final = 10.1891 1.35447e-06 Final line search alpha, max atom move = 1 1.35447e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82539 | 0.82539 | 0.82539 | 0.0 | 65.99 Neigh | 0.26863 | 0.26863 | 0.26863 | 0.0 | 21.48 Comm | 0.051917 | 0.051917 | 0.051917 | 0.0 | 4.15 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.06 Other | | 0.1039 | | | 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: 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 = 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 : 537223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537223 -1586.3565 -1586.3565 -3285.0411 881.14858 -701.07684 -10035.195 -1586.3565 0 537300 -1586.4198 -1586.4198 -180.18021 -67.181617 -438.42936 -34.92965 -1586.4198 0 537400 -1586.4214 -1586.4214 0.30281944 -6.22361 -4.2930299 11.425098 -1586.4214 0 537500 -1586.4215 -1586.4215 -6.8004395 -17.582169 -8.9255045 6.1063556 -1586.4215 0 537600 -1586.4215 -1586.4215 -0.74294356 -1.3835305 -1.3144555 0.46915531 -1586.4215 0 537700 -1586.4215 -1586.4215 0.7617773 1.0068444 1.1507603 0.12772725 -1586.4215 0 537800 -1586.4215 -1586.4215 0.42478556 0.94342798 0.78578448 -0.45485577 -1586.4215 0 537814 -1586.4215 -1586.4215 0.089529869 0.34884163 0.32010388 -0.4003559 -1586.4215 0 Loop time of 1.12638 on 1 procs for 591 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1586.35647795 -1586.42147278 -1586.42147278 Force two-norm initial, final = 12.069 0.00077739 Force max component initial, final = 11.563 0.000461321 Final line search alpha, max atom move = 1 0.000461321 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75405 | 0.75405 | 0.75405 | 0.0 | 66.94 Neigh | 0.23031 | 0.23031 | 0.23031 | 0.0 | 20.45 Comm | 0.046664 | 0.046664 | 0.046664 | 0.0 | 4.14 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.06 Other | | 0.09449 | | | 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 = 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 : 537814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537814 -1587.2238 -1587.2238 -3621.6739 860.43485 -757.27059 -10968.186 -1587.2238 0 537900 -1587.3021 -1587.3021 -246.18791 -198.74735 -368.21376 -171.60261 -1587.3021 0 538000 -1587.3025 -1587.3025 -12.542633 -42.068084 19.010646 -14.57046 -1587.3025 0 538100 -1587.3026 -1587.3026 -6.0018204 -3.030142 -7.3539162 -7.621403 -1587.3026 0 538200 -1587.3026 -1587.3026 -0.94902089 -1.1913302 -1.2030285 -0.45270387 -1587.3026 0 538300 -1587.3026 -1587.3026 0.63896504 2.4890678 -0.14501335 -0.42715934 -1587.3026 0 538400 -1587.3026 -1587.3026 -0.034134705 -0.015368596 0.10738362 -0.19441914 -1587.3026 0 538500 -1587.3026 -1587.3026 -0.01919978 -0.0042044729 -0.0091810457 -0.044213823 -1587.3026 0 538600 -1587.3026 -1587.3026 -0.0010190082 -0.0013735482 -0.0012671774 -0.000416299 -1587.3026 0 538700 -1587.3026 -1587.3026 -1.3065889e-06 1.7761864e-06 2.5293734e-06 -8.2253265e-06 -1587.3026 0 538755 -1587.3026 -1587.3026 -3.0580779e-08 -9.9704506e-08 1.2002238e-07 -1.1206021e-07 -1587.3026 0 Loop time of 1.73727 on 1 procs for 941 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1587.22375132 -1587.30255873 -1587.30255873 Force two-norm initial, final = 13.1805 2.49584e-10 Force max component initial, final = 12.6329 1.38185e-10 Final line search alpha, max atom move = 1 1.38185e-10 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2847 | 1.2847 | 1.2847 | 0.0 | 73.95 Neigh | 0.21872 | 0.21872 | 0.21872 | 0.0 | 12.59 Comm | 0.068771 | 0.068771 | 0.068771 | 0.0 | 3.96 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.02 Modify | 0.00125 | 0.00125 | 0.00125 | 0.0 | 0.07 Other | | 0.1636 | | | 9.42 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: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 196 Dangerous builds = 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 : 538755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538755 -1588.1453 -1588.1453 -3701.3051 803.47392 -732.68409 -11174.705 -1588.1453 0 538800 -1588.2243 -1588.2243 -168.40573 227.11237 45.667584 -777.99715 -1588.2243 0 538900 -1588.2294 -1588.2294 -5.5427824 167.52152 45.452612 -229.60248 -1588.2294 0 539000 -1588.2295 -1588.2295 3.098291 3.0492107 3.0332573 3.2124049 -1588.2295 0 539100 -1588.2295 -1588.2295 -0.97815274 -2.8573705 2.381205 -2.4582927 -1588.2295 0 539200 -1588.2295 -1588.2295 -0.46514162 0.49932539 -1.290805 -0.60394526 -1588.2295 0 539300 -1588.2295 -1588.2295 0.54206879 0.49468272 0.24739682 0.88412682 -1588.2295 0 539400 -1588.2295 -1588.2295 0.52516536 1.2688145 0.16023018 0.1464514 -1588.2295 0 539500 -1588.2295 -1588.2295 0.0088994822 -0.011151396 0.073302824 -0.035452981 -1588.2295 0 539600 -1588.2295 -1588.2295 0.0029822211 -0.00025364741 0.0070341297 0.002166181 -1588.2295 0 539700 -1588.2295 -1588.2295 0.00040136417 8.6365126e-05 -0.00010712367 0.0012248511 -1588.2295 0 539800 -1588.2295 -1588.2295 1.0935935e-05 -1.2246511e-05 2.3553819e-05 2.1500497e-05 -1588.2295 0 539900 -1588.2295 -1588.2295 3.2461375e-08 5.9810942e-07 4.169473e-08 -5.4242003e-07 -1588.2295 0 539910 -1588.2295 -1588.2295 1.2062151e-07 -1.7367959e-07 2.0430041e-07 3.3124373e-07 -1588.2295 0 Loop time of 2.02413 on 1 procs for 1155 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 = -1588.14529052 -1588.22947024 -1588.22947024 Force two-norm initial, final = 13.4335 5.30585e-10 Force max component initial, final = 12.865 3.8137e-10 Final line search alpha, max atom move = 1 3.8137e-10 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5158 | 1.5158 | 1.5158 | 0.0 | 74.89 Neigh | 0.23663 | 0.23663 | 0.23663 | 0.0 | 11.69 Comm | 0.077087 | 0.077087 | 0.077087 | 0.0 | 3.81 Output | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.02 Modify | 0.0014157 | 0.0014157 | 0.0014157 | 0.0 | 0.07 Other | | 0.1928 | | | 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 216 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539910 -1589.0452 -1589.0452 -3548.6433 657.75674 -743.39287 -10560.294 -1589.0452 0 540000 -1589.1203 -1589.1203 -72.493156 -117.71244 76.84631 -176.61334 -1589.1203 0 540100 -1589.1214 -1589.1214 11.963694 2.4962008 18.746971 14.64791 -1589.1214 0 540200 -1589.1215 -1589.1215 -6.7734047 -1.2236851 -20.948992 1.8524629 -1589.1215 0 540300 -1589.1215 -1589.1215 -39.403534 -42.393772 -16.594093 -59.222738 -1589.1215 0 540400 -1589.1215 -1589.1215 0.040099097 0.3567524 -0.12856318 -0.10789192 -1589.1215 0 540500 -1589.1215 -1589.1215 0.0015333002 0.010886185 0.0024800494 -0.0087663338 -1589.1215 0 540567 -1589.1215 -1589.1215 0.001633974 0.0014931438 0.0012115761 0.0021972019 -1589.1215 0 Loop time of 1.32054 on 1 procs for 657 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.04523561 -1589.12147683 -1589.12147683 Force two-norm initial, final = 12.6991 5.01554e-06 Force max component initial, final = 12.1522 2.52861e-06 Final line search alpha, max atom move = 1 2.52861e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8824 | 0.8824 | 0.8824 | 0.0 | 66.82 Neigh | 0.27153 | 0.27153 | 0.27153 | 0.0 | 20.56 Comm | 0.054702 | 0.054702 | 0.054702 | 0.0 | 4.14 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 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: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 248 Dangerous builds = 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 : 540567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540567 -1589.8059 -1589.8059 -3021.4568 339.89582 -572.14582 -8832.1204 -1589.8059 0 540600 -1589.8546 -1589.8546 101.03945 79.286362 19.399375 204.43262 -1589.8546 0 540700 -1589.8577 -1589.8577 15.356087 179.00171 -96.802369 -36.131084 -1589.8577 0 540800 -1589.8579 -1589.8579 -2.4223245 -0.5107521 -3.0739396 -3.6822819 -1589.8579 0 540900 -1589.8579 -1589.8579 7.074054 0.46228727 4.456748 16.303127 -1589.8579 0 541000 -1589.8579 -1589.8579 1.4681908 0.2135903 1.703966 2.4870161 -1589.8579 0 541100 -1589.8579 -1589.8579 -0.84258803 0.74095764 -1.4872258 -1.781496 -1589.8579 0 541200 -1589.8579 -1589.8579 -0.29316877 0.12054022 -0.13655837 -0.86348815 -1589.8579 0 541300 -1589.8579 -1589.8579 0.09878881 0.18930836 0.26232034 -0.15526227 -1589.8579 0 541400 -1589.8579 -1589.8579 -0.01320874 0.0047009217 -0.018074592 -0.026252551 -1589.8579 0 541500 -1589.8579 -1589.8579 -0.00033870014 -1.772024e-06 -0.00041769462 -0.00059663378 -1589.8579 0 541600 -1589.8579 -1589.8579 -4.4083134e-07 3.4887298e-06 -4.578714e-06 -2.325098e-07 -1589.8579 0 541623 -1589.8579 -1589.8579 5.9334478e-07 -1.7397005e-07 9.8880775e-07 9.6519664e-07 -1589.8579 0 Loop time of 1.91039 on 1 procs for 1056 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.8058727 -1589.85792052 -1589.85792052 Force two-norm initial, final = 10.5985 1.72197e-09 Force max component initial, final = 10.1594 1.13709e-09 Final line search alpha, max atom move = 1 1.13709e-09 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4033 | 1.4033 | 1.4033 | 0.0 | 73.46 Neigh | 0.25731 | 0.25731 | 0.25731 | 0.0 | 13.47 Comm | 0.075284 | 0.075284 | 0.075284 | 0.0 | 3.94 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.02 Modify | 0.0013397 | 0.0013397 | 0.0013397 | 0.0 | 0.07 Other | | 0.1728 | | | 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: 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 = 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 : 541623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541623 -1590.2799 -1590.2799 -1817.7878 67.222287 -230.21118 -5290.3746 -1590.2799 0 541700 -1590.2983 -1590.2983 -160.95063 -236.81182 33.891043 -279.9311 -1590.2983 0 541800 -1590.2985 -1590.2985 -8.3721096 3.5745164 2.0203811 -30.711226 -1590.2985 0 541900 -1590.2986 -1590.2986 -20.525419 -10.424919 -22.618016 -28.533322 -1590.2986 0 542000 -1590.2986 -1590.2986 -1.5931952 -2.0818382 -1.1562051 -1.5415423 -1590.2986 0 542100 -1590.2986 -1590.2986 0.073007581 0.11259389 0.081033909 0.025394941 -1590.2986 0 542103 -1590.2986 -1590.2986 0.016610671 0.027566526 0.028970949 -0.006705462 -1590.2986 0 Loop time of 0.955516 on 1 procs for 480 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.27989511 -1590.29855681 -1590.29855681 Force two-norm initial, final = 6.34676 5.74598e-05 Force max component initial, final = 6.08339 3.33081e-05 Final line search alpha, max atom move = 1 3.33081e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61952 | 0.61952 | 0.61952 | 0.0 | 64.84 Neigh | 0.21919 | 0.21919 | 0.21919 | 0.0 | 22.94 Comm | 0.039587 | 0.039587 | 0.039587 | 0.0 | 4.14 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.06 Other | | 0.07646 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 542103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542103 -1590.3416 -1590.3416 -173.39218 -246.7644 241.47262 -514.88476 -1590.3416 0 542200 -1590.3418 -1590.3418 -11.593076 -4.6246618 -14.095244 -16.059321 -1590.3418 0 542300 -1590.3418 -1590.3418 -0.088661969 0.070521718 -0.10351802 -0.23298961 -1590.3418 0 542400 -1590.3418 -1590.3418 0.04387884 0.11348243 -0.24348778 0.26164186 -1590.3418 0 542500 -1590.3418 -1590.3418 0.034476076 0.051057479 0.016961565 0.035409183 -1590.3418 0 542600 -1590.3418 -1590.3418 0.00082781944 0.0041545179 -0.0021631883 0.00049212866 -1590.3418 0 542700 -1590.3418 -1590.3418 3.0863381e-05 9.3152036e-05 4.6039128e-05 -4.6601022e-05 -1590.3418 0 542800 -1590.3418 -1590.3418 2.2761932e-07 -9.5854574e-08 5.6671889e-07 2.1199364e-07 -1590.3418 0 542900 -1590.3418 -1590.3418 -2.0505356e-08 1.2694576e-08 -4.3357009e-08 -3.0853634e-08 -1590.3418 0 542917 -1590.3418 -1590.3418 -2.4846155e-09 8.5365017e-08 -2.7788618e-07 1.8506732e-07 -1590.3418 0 Loop time of 1.32678 on 1 procs for 814 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.34163117 -1590.34181072 -1590.34181072 Force two-norm initial, final = 0.735212 3.98477e-10 Force max component initial, final = 0.591952 3.19469e-10 Final line search alpha, max atom move = 1 3.19469e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0718 | 1.0718 | 1.0718 | 0.0 | 80.78 Neigh | 0.073659 | 0.073659 | 0.073659 | 0.0 | 5.55 Comm | 0.049461 | 0.049461 | 0.049461 | 0.0 | 3.73 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.02 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.07 Other | | 0.1307 | | | 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: 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 = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542917 -1589.9716 -1589.9716 1528.8465 -682.927 706.92968 4562.5367 -1589.9716 0 543000 -1589.9844 -1589.9844 -112.80936 -214.08327 30.536893 -154.88171 -1589.9844 0 543100 -1589.9846 -1589.9846 -1.7541393 -9.2075514 -1.7533755 5.6985088 -1589.9846 0 543200 -1589.9846 -1589.9846 0.99940005 -16.238257 34.75458 -15.518123 -1589.9846 0 543300 -1589.9846 -1589.9846 -0.03695544 -0.042465836 -0.094231617 0.025831133 -1589.9846 0 543316 -1589.9846 -1589.9846 -0.16449361 -0.37364194 -0.15876945 0.038930543 -1589.9846 0 Loop time of 0.84119 on 1 procs for 399 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.97162921 -1589.98458079 -1589.98458079 Force two-norm initial, final = 5.58853 0.000777697 Force max component initial, final = 5.24536 0.000429667 Final line search alpha, max atom move = 1 0.000429667 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53055 | 0.53055 | 0.53055 | 0.0 | 63.07 Neigh | 0.20859 | 0.20859 | 0.20859 | 0.0 | 24.80 Comm | 0.035066 | 0.035066 | 0.035066 | 0.0 | 4.17 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.06 Other | | 0.06641 | | | 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: 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 = 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 : 543316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543316 -1589.2802 -1589.2802 2943.9216 -1025.8315 1080.0371 8777.5591 -1589.2802 0 543400 -1589.3249 -1589.3249 87.49576 -389.53035 186.14494 465.87269 -1589.3249 0 543500 -1589.3254 -1589.3254 3.2585321 5.5270528 4.461091 -0.21254757 -1589.3254 0 543600 -1589.3254 -1589.3254 11.370217 10.374522 17.664844 6.0712851 -1589.3254 0 543700 -1589.3254 -1589.3254 1.7945005 -1.9393184 6.2745057 1.0483141 -1589.3254 0 543800 -1589.3254 -1589.3254 0.037548887 -0.045252164 0.024254114 0.13364471 -1589.3254 0 543900 -1589.3254 -1589.3254 -0.00023819167 0.0085335328 -0.0031500713 -0.0060980364 -1589.3254 0 544000 -1589.3254 -1589.3254 -0.00042986724 -0.00094437257 -0.00057462501 0.00022939588 -1589.3254 0 544100 -1589.3254 -1589.3254 1.8025723e-06 5.9584701e-06 -3.8006903e-07 -1.706842e-07 -1589.3254 0 544102 -1589.3254 -1589.3254 2.6215148e-08 -2.782279e-08 7.4946947e-08 3.1521286e-08 -1589.3254 0 Loop time of 1.52362 on 1 procs for 786 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.28020973 -1589.32540128 -1589.32540128 Force two-norm initial, final = 10.6642 6.84383e-10 Force max component initial, final = 10.0927 1.51405e-10 Final line search alpha, max atom move = 1 1.51405e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1023 | 1.1023 | 1.1023 | 0.0 | 72.35 Neigh | 0.21224 | 0.21224 | 0.21224 | 0.0 | 13.93 Comm | 0.060429 | 0.060429 | 0.060429 | 0.0 | 3.97 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.02 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.07 Other | | 0.1473 | | | 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: 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 = 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 : 544102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544102 -1588.4299 -1588.4299 3893.7949 -1082.8939 1300.0507 11464.228 -1588.4299 0 544200 -1588.5017 -1588.5017 -273.8142 40.560705 -547.94973 -314.05357 -1588.5017 0 544300 -1588.5026 -1588.5026 -4.8797616 1.3202955 -2.7341969 -13.225383 -1588.5026 0 544400 -1588.5026 -1588.5026 -1.1569822 -2.5920902 -1.6666038 0.78774748 -1588.5026 0 544500 -1588.5026 -1588.5026 -3.0260997 -3.9852819 -4.9693702 -0.12364692 -1588.5026 0 544600 -1588.5026 -1588.5026 -0.75432409 -1.1056294 -0.24811238 -0.90923053 -1588.5026 0 544700 -1588.5026 -1588.5026 -0.0021538725 0.060799623 -0.074348414 0.0070871733 -1588.5026 0 544800 -1588.5026 -1588.5026 0.011518046 0.00041741925 0.019510844 0.014625874 -1588.5026 0 544900 -1588.5026 -1588.5026 -3.6005551e-06 7.5805758e-05 -0.00012104296 3.4435538e-05 -1588.5026 0 545000 -1588.5026 -1588.5026 -2.9015171e-07 9.6711046e-07 9.8245934e-07 -2.8200249e-06 -1588.5026 0 545100 -1588.5026 -1588.5026 5.1324204e-08 5.0000606e-08 4.95494e-08 5.4422605e-08 -1588.5026 0 545140 -1588.5026 -1588.5026 -1.7290553e-08 -9.2237009e-09 -4.3869578e-08 1.2216196e-09 -1588.5026 0 Loop time of 1.87922 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 = -1588.42991142 -1588.50259172 -1588.50259172 Force two-norm initial, final = 13.8679 5.34359e-11 Force max component initial, final = 13.1857 5.04723e-11 Final line search alpha, max atom move = 1 5.04723e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4094 | 1.4094 | 1.4094 | 0.0 | 75.00 Neigh | 0.21444 | 0.21444 | 0.21444 | 0.0 | 11.41 Comm | 0.073536 | 0.073536 | 0.073536 | 0.0 | 3.91 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.02 Modify | 0.0012834 | 0.0012834 | 0.0012834 | 0.0 | 0.07 Other | | 0.1803 | | | 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: 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 = 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 : 545140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545140 -1587.5548 -1587.5548 4095.1787 -1295.9672 1288.915 12292.588 -1587.5548 0 545200 -1587.634 -1587.634 41.548625 43.322087 74.452705 6.8710823 -1587.634 0 545300 -1587.6367 -1587.6367 1.5110005 11.634032 -14.99899 7.8979595 -1587.6367 0 545400 -1587.6367 -1587.6367 -8.2667139 17.442073 -25.342443 -16.899772 -1587.6367 0 545500 -1587.6367 -1587.6367 1.3426756 1.0363841 1.442781 1.5488617 -1587.6367 0 545600 -1587.6367 -1587.6367 -0.82467847 -0.72974136 -0.22378488 -1.5205092 -1587.6367 0 545700 -1587.6367 -1587.6367 0.26010146 0.10303327 0.32291253 0.35435859 -1587.6367 0 545800 -1587.6367 -1587.6367 -0.47488504 -1.3707229 -0.032949935 -0.020982285 -1587.6367 0 545900 -1587.6367 -1587.6367 0.0058599844 0.01244014 -0.0041842751 0.0093240886 -1587.6367 0 546000 -1587.6367 -1587.6367 4.1628353e-05 0.00013320401 1.0723388e-05 -1.9042341e-05 -1587.6367 0 546100 -1587.6367 -1587.6367 5.5202338e-09 -2.375702e-08 4.5672623e-09 3.5750459e-08 -1587.6367 0 546142 -1587.6367 -1587.6367 -7.2595702e-08 -1.1042923e-07 1.3674717e-08 -1.2103259e-07 -1587.6367 0 Loop time of 2.1315 on 1 procs for 1002 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 = -1587.55481974 -1587.63671231 -1587.63671231 Force two-norm initial, final = 14.8702 1.97801e-10 Force max component initial, final = 14.1438 1.39251e-10 Final line search alpha, max atom move = 1 1.39251e-10 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5039 | 1.5039 | 1.5039 | 0.0 | 70.55 Neigh | 0.29331 | 0.29331 | 0.29331 | 0.0 | 13.76 Comm | 0.10445 | 0.10445 | 0.10445 | 0.0 | 4.90 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.0013118 | 0.0013118 | 0.0013118 | 0.0 | 0.06 Other | | 0.2283 | | | 10.71 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: 59663 ave 59663 max 59663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59663 Ave neighs/atom = 514.336 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 : 546142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546142 -1586.7345 -1586.7345 3988.08 -1238.9727 1198.2689 12004.944 -1586.7345 0 546200 -1586.8088 -1586.8088 193.90159 -284.57207 529.16528 337.11157 -1586.8088 0 546300 -1586.811 -1586.811 -77.780124 -45.696658 -84.65437 -102.98934 -1586.811 0 546400 -1586.8111 -1586.8111 1.0897219 -9.2512676 5.8981078 6.6223255 -1586.8111 0 546500 -1586.8111 -1586.8111 -1.9809996 -2.3979429 -1.9093372 -1.6357188 -1586.8111 0 546600 -1586.8111 -1586.8111 0.70236343 0.97878778 0.67715443 0.4511481 -1586.8111 0 546625 -1586.8111 -1586.8111 0.27262238 -0.10525631 0.79919013 0.12393333 -1586.8111 0 Loop time of 1.00679 on 1 procs for 483 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1586.73447573 -1586.81106219 -1586.81106219 Force two-norm initial, final = 14.4998 0.00120547 Force max component initial, final = 13.8185 0.000920247 Final line search alpha, max atom move = 1 0.000920247 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6726 | 0.6726 | 0.6726 | 0.0 | 66.81 Neigh | 0.20262 | 0.20262 | 0.20262 | 0.0 | 20.12 Comm | 0.04188 | 0.04188 | 0.04188 | 0.0 | 4.16 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.07 Other | | 0.08891 | | | 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: 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 = 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 : 546625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546625 -1586.0121 -1586.0121 3555.968 -1177.5734 1049.9407 10795.537 -1586.0121 0 546700 -1586.0732 -1586.0732 327.54023 -93.358067 449.57853 626.40023 -1586.0732 0 546800 -1586.0741 -1586.0741 7.7643279 7.6952311 -9.3777 24.975453 -1586.0741 0 546900 -1586.0741 -1586.0741 -2.2712952 -2.0097861 -1.6597597 -3.1443397 -1586.0741 0 547000 -1586.0741 -1586.0741 12.452783 2.7702466 14.647746 19.940356 -1586.0741 0 547100 -1586.0741 -1586.0741 1.7265504 2.4478344 1.6211847 1.1106322 -1586.0741 0 547200 -1586.0741 -1586.0741 -1.8759299 -2.3172317 -2.203471 -1.1070869 -1586.0741 0 547300 -1586.0741 -1586.0741 -0.69381238 -1.0223765 -0.90484738 -0.15421323 -1586.0741 0 547400 -1586.0741 -1586.0741 0.14981402 0.14916269 0.13968271 0.16059666 -1586.0741 0 547500 -1586.0741 -1586.0741 0.12861253 0.11980917 0.15451475 0.11151369 -1586.0741 0 547514 -1586.0741 -1586.0741 0.13492243 0.11484112 0.15042115 0.13950502 -1586.0741 0 Loop time of 1.73977 on 1 procs for 889 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1586.01209596 -1586.07410765 -1586.07410765 Force two-norm initial, final = 13.0429 0.000399107 Force max component initial, final = 12.4315 0.000173273 Final line search alpha, max atom move = 1 0.000173273 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2424 | 1.2424 | 1.2424 | 0.0 | 71.41 Neigh | 0.26224 | 0.26224 | 0.26224 | 0.0 | 15.07 Comm | 0.07062 | 0.07062 | 0.07062 | 0.0 | 4.06 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.02 Modify | 0.0013032 | 0.0013032 | 0.0013032 | 0.0 | 0.07 Other | | 0.1628 | | | 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: 59559 ave 59559 max 59559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59559 Ave neighs/atom = 513.44 Neighbor list builds = 217 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547514 -1585.4037 -1585.4037 3027.8114 -1014.6759 866.31511 9231.7949 -1585.4037 0 547600 -1585.4488 -1585.4488 31.249502 21.41956 -4.009779 76.338726 -1585.4488 0 547700 -1585.4491 -1585.4491 -9.5143508 13.46587 -19.523588 -22.485334 -1585.4491 0 547800 -1585.4491 -1585.4491 18.504585 3.6927536 28.112536 23.708466 -1585.4491 0 547900 -1585.4491 -1585.4491 -1.5972219 1.9013809 -4.6059647 -2.087082 -1585.4491 0 548000 -1585.4491 -1585.4491 -1.9207682 0.2034914 -2.5270574 -3.4387385 -1585.4491 0 548100 -1585.4491 -1585.4491 1.1772827 1.9188271 -0.31431666 1.9273378 -1585.4491 0 548200 -1585.4491 -1585.4491 -0.36493402 -1.2434594 0.058320544 0.090336752 -1585.4491 0 548300 -1585.4491 -1585.4491 -0.00032937552 -0.00034093711 -0.0031507708 0.0025035813 -1585.4491 0 548400 -1585.4491 -1585.4491 0.0015125732 0.0013232403 0.00070764364 0.0025068358 -1585.4491 0 548500 -1585.4491 -1585.4491 1.2297935e-07 -2.3410078e-06 3.9354169e-06 -1.2254711e-06 -1585.4491 0 548591 -1585.4491 -1585.4491 -1.5382334e-07 -2.9872589e-07 -2.1112994e-07 4.8385811e-08 -1585.4491 0 Loop time of 2.07496 on 1 procs for 1077 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1585.40374808 -1585.44914467 -1585.44914467 Force two-norm initial, final = 11.1463 4.55969e-10 Force max component initial, final = 10.6348 3.44257e-10 Final line search alpha, max atom move = 1 3.44257e-10 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5089 | 1.5089 | 1.5089 | 0.0 | 72.72 Neigh | 0.28357 | 0.28357 | 0.28357 | 0.0 | 13.67 Comm | 0.082892 | 0.082892 | 0.082892 | 0.0 | 3.99 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.01 Modify | 0.0015173 | 0.0015173 | 0.0015173 | 0.0 | 0.07 Other | | 0.1978 | | | 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: 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 = 234 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548591 -1584.9171 -1584.9171 2429.7651 -835.49417 690.03861 7434.7508 -1584.9171 0 548600 -1584.9383 -1584.9383 -232.22605 2846.4959 -5020.7015 1477.5274 -1584.9383 0 548700 -1584.9465 -1584.9465 198.66191 323.32598 265.06732 7.5924251 -1584.9465 0 548800 -1584.9468 -1584.9468 -12.247321 -30.000764 -6.5025628 -0.23863618 -1584.9468 0 548900 -1584.9468 -1584.9468 9.7136343 7.1177794 1.5770164 20.446107 -1584.9468 0 549000 -1584.9468 -1584.9468 -5.7473046 -21.111771 7.9823831 -4.1125254 -1584.9468 0 549100 -1584.9468 -1584.9468 -0.38611545 0.87011704 -1.6597464 -0.36871699 -1584.9468 0 549200 -1584.9468 -1584.9468 -0.033117821 0.10563124 -0.16355803 -0.041426669 -1584.9468 0 549300 -1584.9468 -1584.9468 -0.010397367 -0.0097740328 -0.012211219 -0.0092068484 -1584.9468 0 549400 -1584.9468 -1584.9468 4.6563769e-07 1.8346959e-05 -1.1297319e-05 -5.6527266e-06 -1584.9468 0 549500 -1584.9468 -1584.9468 -3.4752732e-07 1.6390211e-05 2.8024272e-06 -2.023522e-05 -1584.9468 0 549550 -1584.9468 -1584.9468 8.540354e-07 1.0983148e-06 3.2784467e-06 -1.8146553e-06 -1584.9468 0 Loop time of 1.83756 on 1 procs for 959 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1584.91710959 -1584.94682713 -1584.94682713 Force two-norm initial, final = 8.97628 4.50773e-09 Force max component initial, final = 8.56748 3.77886e-09 Final line search alpha, max atom move = 1 3.77886e-09 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3112 | 1.3112 | 1.3112 | 0.0 | 71.36 Neigh | 0.28039 | 0.28039 | 0.28039 | 0.0 | 15.26 Comm | 0.074955 | 0.074955 | 0.074955 | 0.0 | 4.08 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.02 Modify | 0.001389 | 0.001389 | 0.001389 | 0.0 | 0.08 Other | | 0.1693 | | | 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: 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 = 236 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 : 549550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549550 -1584.5531 -1584.5531 1849.2763 -652.82347 520.41138 5680.2411 -1584.5531 0 549600 -1584.5693 -1584.5693 -279.15578 -628.90161 -338.77651 130.21078 -1584.5693 0 549700 -1584.5701 -1584.5701 -27.843607 -78.077572 20.514844 -25.968092 -1584.5701 0 549800 -1584.5701 -1584.5701 11.655486 -1.2667727 21.625173 14.608058 -1584.5701 0 549900 -1584.5701 -1584.5701 -0.39191316 0.96196813 -2.2682538 0.13054619 -1584.5701 0 550000 -1584.5701 -1584.5701 -0.43153823 0.50162346 -0.8939292 -0.90230895 -1584.5701 0 550100 -1584.5701 -1584.5701 -0.052716533 -0.057925863 -0.076475137 -0.023748599 -1584.5701 0 550200 -1584.5701 -1584.5701 -3.5378999e-05 -0.0004058734 -0.00062881276 0.00092854917 -1584.5701 0 550300 -1584.5701 -1584.5701 1.345901e-05 1.3769641e-05 1.7831788e-05 8.7756016e-06 -1584.5701 0 550379 -1584.5701 -1584.5701 1.2577034e-08 1.4132017e-08 1.4551156e-09 2.214397e-08 -1584.5701 0 Loop time of 2.53619 on 1 procs for 829 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 = -1584.55310119 -1584.57014764 -1584.57014764 Force two-norm initial, final = 6.849 3.61433e-11 Force max component initial, final = 6.54745 2.55245e-11 Final line search alpha, max atom move = 1 2.55245e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9428 | 1.9428 | 1.9428 | 0.0 | 76.60 Neigh | 0.22562 | 0.22562 | 0.22562 | 0.0 | 8.90 Comm | 0.077784 | 0.077784 | 0.077784 | 0.0 | 3.07 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0011435 | 0.0011435 | 0.0011435 | 0.0 | 0.05 Other | | 0.2886 | | | 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 550379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550379 -1584.3121 -1584.3121 1192.1968 -489.40113 345.57666 3720.4149 -1584.3121 0 550400 -1584.3188 -1584.3188 -218.26378 182.0599 -786.05902 -50.792208 -1584.3188 0 550500 -1584.3196 -1584.3196 8.4905839 21.983639 -5.4567189 8.9448315 -1584.3196 0 550600 -1584.3197 -1584.3197 -3.0634369 -10.703117 8.2022922 -6.6894862 -1584.3197 0 550700 -1584.3197 -1584.3197 -0.24693762 -0.57729366 -0.24972773 0.08620852 -1584.3197 0 550753 -1584.3197 -1584.3197 0.57983668 0.44796736 0.62978539 0.66175731 -1584.3197 0 Loop time of 1.09681 on 1 procs for 374 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 = -1584.3121107 -1584.31965192 -1584.31965192 Force two-norm initial, final = 4.49733 0.00134252 Force max component initial, final = 4.28932 0.000762947 Final line search alpha, max atom move = 1 0.000762947 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64401 | 0.64401 | 0.64401 | 0.0 | 58.72 Neigh | 0.32059 | 0.32059 | 0.32059 | 0.0 | 29.23 Comm | 0.054149 | 0.054149 | 0.054149 | 0.0 | 4.94 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.05 Other | | 0.07739 | | | 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: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 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 : 550753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550753 -1584.1921 -1584.1921 616.35537 -172.97196 167.40557 1854.6325 -1584.1921 0 550800 -1584.1939 -1584.1939 -34.718868 -34.356798 5.4227715 -75.222577 -1584.1939 0 550900 -1584.194 -1584.194 -16.142258 -9.3766714 -26.975664 -12.07444 -1584.194 0 551000 -1584.194 -1584.194 9.1407443 11.34206 10.0694 6.0107728 -1584.194 0 551100 -1584.194 -1584.194 0.060973943 -0.059805092 -0.13286143 0.37558835 -1584.194 0 551200 -1584.194 -1584.194 0.0093547218 -0.045150832 0.020068321 0.053146676 -1584.194 0 551300 -1584.194 -1584.194 0.00021480805 0.00068547069 7.7951274e-05 -0.00011899782 -1584.194 0 551313 -1584.194 -1584.194 -0.00075231528 -0.0056096637 -0.00060453885 0.0039572567 -1584.194 0 Loop time of 2.12893 on 1 procs for 560 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 = -1584.19210191 -1584.19401729 -1584.19401729 Force two-norm initial, final = 2.23296 8.22726e-06 Force max component initial, final = 2.13854 6.46888e-06 Final line search alpha, max atom move = 1 6.46888e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5464 | 1.5464 | 1.5464 | 0.0 | 72.64 Neigh | 0.23263 | 0.23263 | 0.23263 | 0.0 | 10.93 Comm | 0.13093 | 0.13093 | 0.13093 | 0.0 | 6.15 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.04 Other | | 0.2179 | | | 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: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 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 : 551313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551313 -1584.1926 -1584.1926 -1.6143558 -17.900363 16.759223 -3.7019273 -1584.1926 0 551400 -1584.1926 -1584.1926 -0.015541056 -0.0084843365 -0.017104416 -0.021034417 -1584.1926 0 551500 -1584.1926 -1584.1926 0.00038271968 0.00085779438 -0.0002750993 0.00056546395 -1584.1926 0 551600 -1584.1926 -1584.1926 -1.0822629e-06 7.9892495e-06 -3.1691223e-06 -8.0669159e-06 -1584.1926 0 551681 -1584.1926 -1584.1926 9.0355768e-08 6.5989178e-08 1.8821792e-07 1.6860209e-08 -1584.1926 0 Loop time of 1.3337 on 1 procs for 368 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 = -1584.19257625 -1584.19257668 -1584.19257668 Force two-norm initial, final = 0.0303109 2.4025e-10 Force max component initial, final = 0.020642 2.17046e-10 Final line search alpha, max atom move = 1 2.17046e-10 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1084 | 1.1084 | 1.1084 | 0.0 | 83.11 Neigh | 0.0055099 | 0.0055099 | 0.0055099 | 0.0 | 0.41 Comm | 0.081887 | 0.081887 | 0.081887 | 0.0 | 6.14 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.04 Other | | 0.1372 | | | 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: 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 = 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 : 551681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551681 -1584.3137 -1584.3137 -537.16071 257.27922 -151.83531 -1716.9261 -1584.3137 0 551700 -1584.3152 -1584.3152 59.695062 67.05243 -5.0675203 117.10028 -1584.3152 0 551800 -1584.3154 -1584.3154 -7.0153935 -11.85654 1.0998561 -10.289496 -1584.3154 0 551900 -1584.3154 -1584.3154 -23.850059 -28.150619 -31.173015 -12.226544 -1584.3154 0 552000 -1584.3154 -1584.3154 -0.29491263 0.78817098 -2.5040381 0.83112922 -1584.3154 0 552100 -1584.3154 -1584.3154 0.087954394 0.22018694 0.29610909 -0.25243285 -1584.3154 0 552200 -1584.3154 -1584.3154 0.023710044 0.053448514 0.023198549 -0.0055169315 -1584.3154 0 552300 -1584.3154 -1584.3154 0.0015114952 0.0036422806 0.0017840323 -0.00089182736 -1584.3154 0 552400 -1584.3154 -1584.3154 -6.6360094e-05 -8.7082458e-05 -0.00017178544 5.9787613e-05 -1584.3154 0 552424 -1584.3154 -1584.3154 -5.5247046e-05 3.6181102e-05 -0.00015064958 -5.127266e-05 -1584.3154 0 Loop time of 2.84837 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 = -1584.31372503 -1584.31544373 -1584.31544373 Force two-norm initial, final = 2.08093 1.88713e-07 Force max component initial, final = 1.97989 1.73713e-07 Final line search alpha, max atom move = 1 1.73713e-07 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1667 | 2.1667 | 2.1667 | 0.0 | 76.07 Neigh | 0.28009 | 0.28009 | 0.28009 | 0.0 | 9.83 Comm | 0.085253 | 0.085253 | 0.085253 | 0.0 | 2.99 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.01 Modify | 0.0010853 | 0.0010853 | 0.0010853 | 0.0 | 0.04 Other | | 0.315 | | | 11.06 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: 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 = 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 : 552424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552424 -1584.556 -1584.556 -1135.3245 422.17386 -341.23027 -3486.9172 -1584.556 0 552500 -1584.5629 -1584.5629 51.643021 -1.0951979 154.80087 1.2233896 -1584.5629 0 552600 -1584.5631 -1584.5631 2.7404334 2.8907999 4.4417734 0.88872702 -1584.5631 0 552700 -1584.5631 -1584.5631 10.900279 7.7100999 13.477724 11.513014 -1584.5631 0 552800 -1584.5631 -1584.5631 -0.50223274 -0.12138735 1.3285064 -2.7138173 -1584.5631 0 552900 -1584.5631 -1584.5631 0.46669029 0.3374859 0.11127039 0.95131458 -1584.5631 0 553000 -1584.5631 -1584.5631 0.022164208 -0.030087513 0.14849679 -0.051916654 -1584.5631 0 553100 -1584.5631 -1584.5631 -0.017834581 0.0071994203 -0.050921606 -0.0097815566 -1584.5631 0 553200 -1584.5631 -1584.5631 -2.084934e-05 -1.8288162e-07 3.2791469e-05 -9.5156608e-05 -1584.5631 0 553269 -1584.5631 -1584.5631 2.8428324e-07 -8.5919636e-07 8.9393538e-07 8.1811069e-07 -1584.5631 0 Loop time of 2.92911 on 1 procs for 845 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 = -1584.5560016 -1584.5630525 -1584.5630525 Force two-norm initial, final = 4.20983 1.72463e-09 Force max component initial, final = 4.02071 1.03065e-09 Final line search alpha, max atom move = 1 1.03065e-09 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0766 | 2.0766 | 2.0766 | 0.0 | 70.90 Neigh | 0.46935 | 0.46935 | 0.46935 | 0.0 | 16.02 Comm | 0.14185 | 0.14185 | 0.14185 | 0.0 | 4.84 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 0.04 Other | | 0.2399 | | | 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: 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 = 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 : 553269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553269 -1584.9204 -1584.9204 -1649.82 589.6145 -453.86913 -5085.2055 -1584.9204 0 553300 -1584.9346 -1584.9346 -55.477175 -187.12311 -338.42485 359.11644 -1584.9346 0 553400 -1584.9361 -1584.9361 -44.172753 -53.130858 3.5644751 -82.951878 -1584.9361 0 553500 -1584.9361 -1584.9361 -5.5894005 -8.9161028 -2.6605898 -5.1915088 -1584.9361 0 553600 -1584.9361 -1584.9361 0.44868868 0.51617128 0.72043281 0.10946194 -1584.9361 0 553700 -1584.9361 -1584.9361 -1.6158579 -1.8217223 0.33601263 -3.361864 -1584.9361 0 553800 -1584.9361 -1584.9361 -0.15626673 -0.18515142 -0.15180053 -0.13184823 -1584.9361 0 553900 -1584.9361 -1584.9361 0.011906826 0.025772338 0.081048215 -0.071100076 -1584.9361 0 554000 -1584.9361 -1584.9361 0.023125038 0.025396756 0.019150597 0.024827762 -1584.9361 0 554100 -1584.9361 -1584.9361 -0.0024473512 -0.001599694 -0.0026334089 -0.0031089506 -1584.9361 0 554200 -1584.9361 -1584.9361 -2.5603041e-05 1.050578e-05 -9.7345916e-06 -7.7580312e-05 -1584.9361 0 554205 -1584.9361 -1584.9361 1.3629008e-06 3.4597864e-05 3.6923039e-06 -3.4201466e-05 -1584.9361 0 Loop time of 2.01878 on 1 procs for 936 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 = -1584.92038303 -1584.93606461 -1584.93606461 Force two-norm initial, final = 6.13746 5.6935e-08 Force max component initial, final = 5.86285 3.98793e-08 Final line search alpha, max atom move = 1 3.98793e-08 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4413 | 1.4413 | 1.4413 | 0.0 | 71.39 Neigh | 0.29443 | 0.29443 | 0.29443 | 0.0 | 14.58 Comm | 0.073683 | 0.073683 | 0.073683 | 0.0 | 3.65 Output | 0.00031853 | 0.00031853 | 0.00031853 | 0.0 | 0.02 Modify | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 0.06 Other | | 0.2078 | | | 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: 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 = 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 : 554205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554205 -1585.4075 -1585.4075 -2176.5136 726.35823 -605.87686 -6650.0221 -1585.4075 0 554300 -1585.4346 -1585.4346 251.28856 224.69432 180.63973 348.53163 -1585.4346 0 554400 -1585.4347 -1585.4347 21.153005 18.727771 27.34858 17.382665 -1585.4347 0 554500 -1585.4347 -1585.4347 -9.1632989 -3.1830894 -17.767159 -6.5396484 -1585.4347 0 554600 -1585.4347 -1585.4347 -0.49651071 0.94195037 -0.1380723 -2.2934102 -1585.4347 0 554700 -1585.4347 -1585.4347 0.73433244 1.4561256 0.93784674 -0.190975 -1585.4347 0 554800 -1585.4347 -1585.4347 -0.043986601 -0.016312442 -0.3363812 0.22073384 -1585.4347 0 554900 -1585.4347 -1585.4347 0.27928307 0.33767468 -0.25753727 0.75771179 -1585.4347 0 555000 -1585.4347 -1585.4347 0.0013023416 -0.00018981036 0.032113632 -0.028016797 -1585.4347 0 555100 -1585.4347 -1585.4347 1.1829272e-05 4.8005386e-05 -4.3940701e-05 3.142313e-05 -1585.4347 0 555117 -1585.4347 -1585.4347 4.3154563e-05 -1.3283197e-05 0.00012782963 1.4917252e-05 -1585.4347 0 Loop time of 1.87176 on 1 procs for 912 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 = -1585.40751035 -1585.43473039 -1585.43473039 Force two-norm initial, final = 8.02304 1.50258e-07 Force max component initial, final = 7.66535 1.47311e-07 Final line search alpha, max atom move = 1 1.47311e-07 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2951 | 1.2951 | 1.2951 | 0.0 | 69.19 Neigh | 0.35492 | 0.35492 | 0.35492 | 0.0 | 18.96 Comm | 0.068228 | 0.068228 | 0.068228 | 0.0 | 3.65 Output | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.03 Modify | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 0.06 Other | | 0.1519 | | | 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: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 238 Dangerous builds = 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 : 555117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555117 -1586.0156 -1586.0156 -2634.9046 906.36252 -734.85142 -8076.2249 -1586.0156 0 555200 -1586.0557 -1586.0557 -25.128059 144.48126 -270.07045 50.205016 -1586.0557 0 555300 -1586.0566 -1586.0566 -50.323044 -28.088825 -120.27636 -2.6039525 -1586.0566 0 555400 -1586.0567 -1586.0567 24.07144 24.278866 5.3191326 42.616322 -1586.0567 0 555500 -1586.0567 -1586.0567 1.2106763 2.6813122 0.91266531 0.038051371 -1586.0567 0 555600 -1586.0567 -1586.0567 0.28728832 0.098446491 1.1699459 -0.40652739 -1586.0567 0 555653 -1586.0567 -1586.0567 -0.06761824 -0.2441308 0.18112835 -0.13985228 -1586.0567 0 Loop time of 1.28284 on 1 procs for 536 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 = -1586.01561251 -1586.05665849 -1586.05665849 Force two-norm initial, final = 9.74877 0.000489305 Force max component initial, final = 9.30677 0.00028122 Final line search alpha, max atom move = 1 0.00028122 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78086 | 0.78086 | 0.78086 | 0.0 | 60.87 Neigh | 0.31312 | 0.31312 | 0.31312 | 0.0 | 24.41 Comm | 0.048727 | 0.048727 | 0.048727 | 0.0 | 3.80 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.05 Other | | 0.1393 | | | 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: 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 = 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 : 555653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555653 -1586.7354 -1586.7354 -3030.093 1001.7382 -843.83172 -9248.1856 -1586.7354 0 555700 -1586.7875 -1586.7875 -57.340642 -84.765338 -84.626112 -2.6304773 -1586.7875 0 555800 -1586.7907 -1586.7907 -18.98669 -57.07576 50.434267 -50.318579 -1586.7907 0 555900 -1586.7908 -1586.7908 1.5275355 -3.8874569 -0.71121694 9.1812802 -1586.7908 0 556000 -1586.7908 -1586.7908 4.4026533 4.6270823 5.6471048 2.9337728 -1586.7908 0 556100 -1586.7908 -1586.7908 0.84645672 0.20499673 2.3958254 -0.061452002 -1586.7908 0 556200 -1586.7908 -1586.7908 0.82629741 1.4056543 1.0081431 0.065094807 -1586.7908 0 556300 -1586.7908 -1586.7908 0.41804873 0.39074835 -0.014802953 0.8782008 -1586.7908 0 556400 -1586.7908 -1586.7908 0.03990321 -0.1634092 -0.15335057 0.4364694 -1586.7908 0 556500 -1586.7908 -1586.7908 -0.15270534 -0.053683327 -0.040353655 -0.36407902 -1586.7908 0 556600 -1586.7908 -1586.7908 0.47457741 0.30608553 0.35264653 0.76500018 -1586.7908 0 556700 -1586.7908 -1586.7908 -0.10874993 -0.078658163 -0.074790214 -0.17280141 -1586.7908 0 556765 -1586.7908 -1586.7908 -0.015813943 -0.040121959 -0.15991902 0.15259915 -1586.7908 0 Loop time of 2.9911 on 1 procs for 1112 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 = -1586.73540452 -1586.79077055 -1586.79077055 Force two-norm initial, final = 11.1662 0.000264772 Force max component initial, final = 10.6538 0.000184164 Final line search alpha, max atom move = 1 0.000184164 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.153 | 2.153 | 2.153 | 0.0 | 71.98 Neigh | 0.45113 | 0.45113 | 0.45113 | 0.0 | 15.08 Comm | 0.096394 | 0.096394 | 0.096394 | 0.0 | 3.22 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.01 Modify | 0.0013521 | 0.0013521 | 0.0013521 | 0.0 | 0.05 Other | | 0.2889 | | | 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 228 Dangerous builds = 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 : 556765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556765 -1587.5461 -1587.5461 -3360.9271 1050.2263 -921.49352 -10211.514 -1587.5461 0 556800 -1587.6092 -1587.6092 1281.5598 1369.9101 -1509.8792 3984.6485 -1587.6092 0 556900 -1587.6138 -1587.6138 -102.832 -36.785519 -216.80862 -54.901865 -1587.6138 0 557000 -1587.614 -1587.614 -12.655945 4.98483 -28.558138 -14.394528 -1587.614 0 557100 -1587.614 -1587.614 -50.776441 -18.508504 -61.178929 -72.641891 -1587.614 0 557200 -1587.614 -1587.614 -0.4623167 0.27731027 -1.0316974 -0.63256295 -1587.614 0 557300 -1587.614 -1587.614 -0.76756573 -0.10108743 -1.4207186 -0.7808911 -1587.614 0 557400 -1587.614 -1587.614 0.33465091 0.67785666 0.070927724 0.25516835 -1587.614 0 557500 -1587.614 -1587.614 0.0037054392 0.013807783 0.012193477 -0.014884942 -1587.614 0 557600 -1587.614 -1587.614 0.0044658856 0.0017721085 0.0074593304 0.004166218 -1587.614 0 557700 -1587.614 -1587.614 0.0028548307 0.0035674267 0.001210918 0.0037861474 -1587.614 0 557800 -1587.614 -1587.614 0.0060351403 0.013417415 0.0088563976 -0.0041683918 -1587.614 0 557900 -1587.614 -1587.614 -4.5036097e-05 -2.1430914e-05 -2.4447669e-05 -8.922971e-05 -1587.614 0 557968 -1587.614 -1587.614 -4.7067365e-08 2.8902931e-07 1.6569543e-07 -5.9592684e-07 -1587.614 0 Loop time of 2.91564 on 1 procs for 1203 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 = -1587.54606491 -1587.61396397 -1587.61396397 Force two-norm initial, final = 12.3177 9.57219e-10 Force max component initial, final = 11.7591 6.86274e-10 Final line search alpha, max atom move = 1 6.86274e-10 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0135 | 2.0135 | 2.0135 | 0.0 | 69.06 Neigh | 0.47669 | 0.47669 | 0.47669 | 0.0 | 16.35 Comm | 0.13049 | 0.13049 | 0.13049 | 0.0 | 4.48 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.01 Modify | 0.0015104 | 0.0015104 | 0.0015104 | 0.0 | 0.05 Other | | 0.293 | | | 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: 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 = 224 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 : 557968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557968 -1588.4061 -1588.4061 -3527.8578 1011.6393 -1093.4527 -10501.76 -1588.4061 0 558000 -1588.4732 -1588.4732 89.479406 -624.03774 781.36005 111.11591 -1588.4732 0 558100 -1588.4793 -1588.4793 41.678451 32.369509 41.437109 51.228735 -1588.4793 0 558200 -1588.4794 -1588.4794 -2.5050257 -1.2977139 -2.378606 -3.8387573 -1588.4794 0 558300 -1588.4794 -1588.4794 -1.6966019 -2.9982882 -0.77554758 -1.31597 -1588.4794 0 558400 -1588.4794 -1588.4794 -0.55145907 -0.66653682 -0.58686412 -0.40097626 -1588.4794 0 558500 -1588.4794 -1588.4794 0.60839104 1.3312043 0.10999083 0.38397799 -1588.4794 0 558600 -1588.4794 -1588.4794 -0.27535948 -0.14758251 -0.44329751 -0.23519844 -1588.4794 0 558700 -1588.4794 -1588.4794 0.14583273 0.16199767 0.40634868 -0.13084817 -1588.4794 0 558800 -1588.4794 -1588.4794 0.00012751122 0.00074191499 -0.0015696196 0.0012102383 -1588.4794 0 558862 -1588.4794 -1588.4794 1.4709583e-06 9.4739009e-06 1.1668909e-05 -1.6729935e-05 -1588.4794 0 Loop time of 1.83402 on 1 procs for 894 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 = -1588.4060943 -1588.47943595 -1588.47943595 Force two-norm initial, final = 12.682 4.47602e-08 Force max component initial, final = 12.0885 1.92587e-08 Final line search alpha, max atom move = 1 1.92587e-08 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3082 | 1.3082 | 1.3082 | 0.0 | 71.33 Neigh | 0.30866 | 0.30866 | 0.30866 | 0.0 | 16.83 Comm | 0.066727 | 0.066727 | 0.066727 | 0.0 | 3.64 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.06 Other | | 0.1491 | | | 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 226 Dangerous builds = 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 : 558862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558862 -1589.2396 -1589.2396 -3346.8615 953.53948 -1135.6639 -9858.4601 -1589.2396 0 558900 -1589.3015 -1589.3015 -7.0429264 -211.43296 392.10396 -201.79978 -1589.3015 0 559000 -1589.3053 -1589.3053 -70.320395 -173.55708 -8.1196674 -29.284441 -1589.3053 0 559100 -1589.3053 -1589.3053 12.294207 37.76141 17.21502 -18.093807 -1589.3053 0 559200 -1589.3053 -1589.3053 12.45783 4.764488 12.318343 20.290659 -1589.3053 0 559300 -1589.3053 -1589.3053 0.026885277 -0.46646939 -0.1194379 0.66656312 -1589.3053 0 559400 -1589.3053 -1589.3053 0.21905131 0.3568614 0.13191673 0.16837581 -1589.3053 0 559500 -1589.3053 -1589.3053 0.19260028 0.15474794 0.55795244 -0.13489954 -1589.3053 0 559600 -1589.3053 -1589.3053 0.005520491 -0.010882531 0.0072006439 0.02024336 -1589.3053 0 559700 -1589.3053 -1589.3053 -0.0079545804 -0.0060266189 -0.0089114453 -0.0089256771 -1589.3053 0 559800 -1589.3053 -1589.3053 -0.00072298152 -0.0038351022 0.0032855377 -0.00161938 -1589.3053 0 559900 -1589.3053 -1589.3053 -0.00066672904 -0.0010309608 -0.00048277934 -0.00048644695 -1589.3053 0 560000 -1589.3053 -1589.3053 2.0697227e-07 5.2976958e-06 -4.1431143e-06 -5.3366476e-07 -1589.3053 0 560053 -1589.3053 -1589.3053 2.0993952e-07 2.7040268e-07 5.8778984e-08 3.0063688e-07 -1589.3053 0 Loop time of 2.8497 on 1 procs for 1191 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 = -1589.23962331 -1589.30533889 -1589.30533889 Force two-norm initial, final = 11.9269 5.34288e-10 Force max component initial, final = 11.3433 3.4594e-10 Final line search alpha, max atom move = 1 3.4594e-10 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1845 | 2.1845 | 2.1845 | 0.0 | 76.66 Neigh | 0.31498 | 0.31498 | 0.31498 | 0.0 | 11.05 Comm | 0.094888 | 0.094888 | 0.094888 | 0.0 | 3.33 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.01 Modify | 0.0014243 | 0.0014243 | 0.0014243 | 0.0 | 0.05 Other | | 0.2535 | | | 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 224 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560053 -1589.9289 -1589.9289 -2720.3287 813.37386 -971.09385 -8003.2661 -1589.9289 0 560100 -1589.9695 -1589.9695 -163.73329 -140.4702 -145.63955 -205.09011 -1589.9695 0 560200 -1589.9716 -1589.9716 -31.98571 -68.169322 -1.5962469 -26.191561 -1589.9716 0 560300 -1589.9717 -1589.9717 3.3576315 -5.9261471 7.5944898 8.4045518 -1589.9717 0 560400 -1589.9717 -1589.9717 2.1733195 0.37950751 3.797418 2.3430329 -1589.9717 0 560500 -1589.9717 -1589.9717 11.023692 3.0613829 13.548437 16.461257 -1589.9717 0 560600 -1589.9717 -1589.9717 0.0387035 0.24857214 0.48798922 -0.62045087 -1589.9717 0 560700 -1589.9717 -1589.9717 -0.00086069617 0.072586376 -0.057896718 -0.017271747 -1589.9717 0 560800 -1589.9717 -1589.9717 -0.002912452 -0.0035529338 -0.0022877869 -0.0028966351 -1589.9717 0 560900 -1589.9717 -1589.9717 -1.1168234e-06 -3.9970072e-06 4.4847875e-08 6.0168915e-07 -1589.9717 0 561000 -1589.9717 -1589.9717 -1.3495048e-08 -3.1206212e-08 -1.0195164e-08 9.1623285e-10 -1589.9717 0 561100 -1589.9717 -1589.9717 5.8089842e-08 6.9364274e-08 5.2901387e-08 5.2003865e-08 -1589.9717 0 561101 -1589.9717 -1589.9717 1.1912195e-08 4.7921589e-08 2.8511983e-09 -1.5036204e-08 -1589.9717 0 Loop time of 2.87941 on 1 procs for 1048 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 = -1589.92888313 -1589.97171885 -1589.97171885 Force two-norm initial, final = 9.69288 5.92101e-11 Force max component initial, final = 9.20517 5.50941e-11 Final line search alpha, max atom move = 1 5.50941e-11 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2319 | 2.2319 | 2.2319 | 0.0 | 77.51 Neigh | 0.27618 | 0.27618 | 0.27618 | 0.0 | 9.59 Comm | 0.10442 | 0.10442 | 0.10442 | 0.0 | 3.63 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.01 Modify | 0.0013154 | 0.0013154 | 0.0013154 | 0.0 | 0.05 Other | | 0.2653 | | | 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: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 196 Dangerous builds = 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 : 561101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561101 -1590.3268 -1590.3268 -1491.3825 628.90286 -665.46147 -4437.5889 -1590.3268 0 561200 -1590.34 -1590.34 -39.298356 -73.202624 -13.302442 -31.390003 -1590.34 0 561300 -1590.34 -1590.34 51.615701 79.165779 36.318005 39.363321 -1590.34 0 561400 -1590.34 -1590.34 -8.3086141 -4.2879973 -25.267324 4.6294787 -1590.34 0 561500 -1590.34 -1590.34 0.31274967 0.047626307 0.2578329 0.6327898 -1590.34 0 561600 -1590.34 -1590.34 0.15220922 0.11321665 0.21721562 0.12619537 -1590.34 0 561700 -1590.34 -1590.34 0.13391391 -0.024092565 0.25480184 0.17103247 -1590.34 0 561800 -1590.34 -1590.34 0.1395536 0.048219878 0.045336976 0.32510394 -1590.34 0 561900 -1590.34 -1590.34 0.016566644 0.015541524 0.016276695 0.017881714 -1590.34 0 562000 -1590.34 -1590.34 -0.0016641225 -0.0025675726 -0.0011101997 -0.001314595 -1590.34 0 562100 -1590.34 -1590.34 0.00032290023 0.00027789167 0.00027077684 0.00042003219 -1590.34 0 562106 -1590.34 -1590.34 6.5531517e-05 1.1016063e-05 0.00012685398 5.8724512e-05 -1590.34 0 Loop time of 2.71953 on 1 procs for 1005 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 = -1590.32681578 -1590.34004606 -1590.34004606 Force two-norm initial, final = 5.42457 1.63352e-07 Force max component initial, final = 5.10249 1.45846e-07 Final line search alpha, max atom move = 1 1.45846e-07 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1011 | 2.1011 | 2.1011 | 0.0 | 77.26 Neigh | 0.29942 | 0.29942 | 0.29942 | 0.0 | 11.01 Comm | 0.07891 | 0.07891 | 0.07891 | 0.0 | 2.90 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.01 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.04 Other | | 0.2386 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 194 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562106 -1590.3094 -1590.3094 134.62601 300.72715 -247.17371 350.32459 -1590.3094 0 562200 -1590.3095 -1590.3095 -2.1000639 -0.17591991 -3.4849506 -2.6393212 -1590.3095 0 562300 -1590.3095 -1590.3095 0.14282236 0.50768182 -0.18386255 0.10464782 -1590.3095 0 562400 -1590.3095 -1590.3095 -0.32112526 0.81662713 -0.38384673 -1.3961562 -1590.3095 0 562500 -1590.3095 -1590.3095 -0.0069223082 -0.0076984939 -0.0068736423 -0.0061947883 -1590.3095 0 562550 -1590.3095 -1590.3095 -0.00068201878 -8.3257141e-05 -0.0010683736 -0.00089442559 -1590.3095 0 Loop time of 0.990877 on 1 procs for 444 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 = -1590.30943252 -1590.30951328 -1590.30951328 Force two-norm initial, final = 0.61338 4.33863e-06 Force max component initial, final = 0.402753 1.2283e-06 Final line search alpha, max atom move = 1 1.2283e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76543 | 0.76543 | 0.76543 | 0.0 | 77.25 Neigh | 0.11076 | 0.11076 | 0.11076 | 0.0 | 11.18 Comm | 0.042475 | 0.042475 | 0.042475 | 0.0 | 4.29 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.05 Other | | 0.07163 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562550 -1589.8609 -1589.8609 1935.0101 -15.024537 248.94609 5571.1086 -1589.8609 0 562600 -1589.8786 -1589.8786 16.076687 -88.615651 51.795172 85.050541 -1589.8786 0 562700 -1589.8795 -1589.8795 15.363408 12.524971 3.5900047 29.975249 -1589.8795 0 562800 -1589.8795 -1589.8795 -4.8788406 -6.4786705 -17.490019 9.3321678 -1589.8795 0 562900 -1589.8795 -1589.8795 -1.1871546 -2.4321274 -0.71504903 -0.41428737 -1589.8795 0 563000 -1589.8795 -1589.8795 3.0363884 1.613195 3.3187533 4.1772169 -1589.8795 0 563100 -1589.8795 -1589.8795 0.41757529 0.4562157 0.46304154 0.33346865 -1589.8795 0 563200 -1589.8795 -1589.8795 1.2427232 2.3100086 1.1561782 0.26198286 -1589.8795 0 563300 -1589.8795 -1589.8795 0.1932329 0.35277161 0.075812532 0.15111456 -1589.8795 0 563400 -1589.8795 -1589.8795 0.0032616994 -0.0013397148 0.0080856006 0.0030392124 -1589.8795 0 563500 -1589.8795 -1589.8795 0.00010072009 0.00018047038 -1.2566482e-05 0.00013425637 -1589.8795 0 563600 -1589.8795 -1589.8795 1.4367065e-05 6.9765612e-06 1.8572531e-05 1.7552103e-05 -1589.8795 0 563626 -1589.8795 -1589.8795 5.0779676e-06 5.1859571e-06 4.7376047e-06 5.3103409e-06 -1589.8795 0 Loop time of 2.64142 on 1 procs for 1076 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 = -1589.86085147 -1589.8794826 -1589.8794826 Force two-norm initial, final = 6.6833 1.58796e-08 Force max component initial, final = 6.40495 6.10487e-09 Final line search alpha, max atom move = 1 6.10487e-09 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9767 | 1.9767 | 1.9767 | 0.0 | 74.83 Neigh | 0.26161 | 0.26161 | 0.26161 | 0.0 | 9.90 Comm | 0.12698 | 0.12698 | 0.12698 | 0.0 | 4.81 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.01 Modify | 0.0013731 | 0.0013731 | 0.0013731 | 0.0 | 0.05 Other | | 0.2745 | | | 10.39 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: 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 = 224 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563626 -1589.0938 -1589.0938 3315.2605 -502.41743 645.16123 9803.0376 -1589.0938 0 563700 -1589.1473 -1589.1473 -327.40939 -396.841 -455.42176 -129.96542 -1589.1473 0 563800 -1589.1493 -1589.1493 -20.765113 -25.23202 -20.59504 -16.468278 -1589.1493 0 563900 -1589.1494 -1589.1494 -2.3411102 -4.418519 -6.4316363 3.8268248 -1589.1494 0 564000 -1589.1494 -1589.1494 -5.8722779 -10.953507 4.7633255 -11.426652 -1589.1494 0 564100 -1589.1494 -1589.1494 -0.64472605 -2.2466052 7.740758 -7.4283309 -1589.1494 0 564200 -1589.1494 -1589.1494 0.11496373 -0.19646738 -0.12688939 0.66824796 -1589.1494 0 564300 -1589.1494 -1589.1494 0.064886534 0.11917529 0.013721479 0.061762832 -1589.1494 0 564400 -1589.1494 -1589.1494 -0.00057459907 0.0013858715 -0.0017620674 -0.0013476013 -1589.1494 0 564500 -1589.1494 -1589.1494 4.4759701e-06 2.6890953e-06 2.9688678e-06 7.7699471e-06 -1589.1494 0 564600 -1589.1494 -1589.1494 3.1545904e-08 -3.3565127e-08 9.7123834e-08 3.1079006e-08 -1589.1494 0 564605 -1589.1494 -1589.1494 -2.2110058e-08 -1.9506981e-08 -1.0458317e-08 -3.6364876e-08 -1589.1494 0 Loop time of 2.762 on 1 procs for 979 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 = -1589.09384932 -1589.14940978 -1589.14940978 Force two-norm initial, final = 11.7906 1.3238e-10 Force max component initial, final = 11.2724 4.18123e-11 Final line search alpha, max atom move = 1 4.18123e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9438 | 1.9438 | 1.9438 | 0.0 | 70.38 Neigh | 0.50011 | 0.50011 | 0.50011 | 0.0 | 18.11 Comm | 0.086899 | 0.086899 | 0.086899 | 0.0 | 3.15 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.01 Modify | 0.0012274 | 0.0012274 | 0.0012274 | 0.0 | 0.04 Other | | 0.2297 | | | 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: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 259 Dangerous builds = 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 : 564605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564605 -1588.1742 -1588.1742 4181.8474 -763.59379 857.08191 12452.054 -1588.1742 0 564700 -1588.2584 -1588.2584 -924.09666 -811.916 -239.5978 -1720.7762 -1588.2584 0 564800 -1588.2596 -1588.2596 -7.4158429 -11.488954 -7.4295054 -3.3290695 -1588.2596 0 564900 -1588.2596 -1588.2596 -10.438208 -4.7112103 8.6541352 -35.257549 -1588.2596 0 565000 -1588.2596 -1588.2596 1.845838 2.5733456 3.1755756 -0.21140733 -1588.2596 0 565100 -1588.2596 -1588.2596 0.88243756 0.8478192 0.23308301 1.5664105 -1588.2596 0 565200 -1588.2596 -1588.2596 0.034233629 -0.025022888 0.051340717 0.076383059 -1588.2596 0 565300 -1588.2596 -1588.2596 -0.071095644 -0.069340691 -0.027810837 -0.1161354 -1588.2596 0 565400 -1588.2596 -1588.2596 0.01557622 0.01211388 0.013528854 0.021085927 -1588.2596 0 565500 -1588.2596 -1588.2596 -0.00065647121 0.001466774 0.0025921823 -0.0060283699 -1588.2596 0 565600 -1588.2596 -1588.2596 0.0037643681 0.0036397979 0.0029074882 0.0047458182 -1588.2596 0 565700 -1588.2596 -1588.2596 3.1141102e-05 0.00059312357 -0.00048574065 -1.3959616e-05 -1588.2596 0 565800 -1588.2596 -1588.2596 8.6701759e-07 1.5066003e-06 2.6682781e-07 8.2762462e-07 -1588.2596 0 565869 -1588.2596 -1588.2596 -1.2540285e-08 -1.6302888e-08 -1.1665076e-08 -9.6528922e-09 -1588.2596 0 Loop time of 4.27792 on 1 procs for 1264 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 = -1588.17417445 -1588.25959514 -1588.25959514 Force two-norm initial, final = 14.9757 3.75506e-11 Force max component initial, final = 14.3231 1.87628e-11 Final line search alpha, max atom move = 1 1.87628e-11 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1508 | 3.1508 | 3.1508 | 0.0 | 73.65 Neigh | 0.52273 | 0.52273 | 0.52273 | 0.0 | 12.22 Comm | 0.20248 | 0.20248 | 0.20248 | 0.0 | 4.73 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.01 Modify | 0.0016196 | 0.0016196 | 0.0016196 | 0.0 | 0.04 Other | | 0.4 | | | 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: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 245 Dangerous builds = 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 : 565869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565869 -1587.2359 -1587.2359 4448.3029 -969.01246 959.93732 13353.984 -1587.2359 0 565900 -1587.3243 -1587.3243 -729.66236 -2546.2011 546.77339 -189.55935 -1587.3243 0 566000 -1587.331 -1587.331 -78.560593 -215.93709 -8.9696493 -10.775043 -1587.331 0 566100 -1587.3312 -1587.3312 -6.8639886 -4.2252211 -13.572829 -2.7939156 -1587.3312 0 566200 -1587.3312 -1587.3312 1.5668316 3.9102214 1.9892462 -1.1989727 -1587.3312 0 566300 -1587.3312 -1587.3312 -1.5404587 1.3459193 -2.5045726 -3.462723 -1587.3312 0 566400 -1587.3312 -1587.3312 -0.54692772 -0.067759723 -0.16897993 -1.4040435 -1587.3312 0 566500 -1587.3312 -1587.3312 0.76214815 3.7738281 -1.8043875 0.31700382 -1587.3312 0 566586 -1587.3312 -1587.3312 -0.092213406 -0.033137017 -0.14903169 -0.094471509 -1587.3312 0 Loop time of 1.49399 on 1 procs for 717 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 = -1587.23587702 -1587.33122518 -1587.33122518 Force two-norm initial, final = 16.0663 0.000297467 Force max component initial, final = 15.3668 0.00017156 Final line search alpha, max atom move = 1 0.00017156 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0388 | 1.0388 | 1.0388 | 0.0 | 69.53 Neigh | 0.26811 | 0.26811 | 0.26811 | 0.0 | 17.95 Comm | 0.068863 | 0.068863 | 0.068863 | 0.0 | 4.61 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.06 Other | | 0.1171 | | | 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: 59599 ave 59599 max 59599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59599 Ave neighs/atom = 513.784 Neighbor list builds = 240 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 : 566586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566586 -1586.8679 -1586.8679 2038.4086 470.54871 -504.51276 6149.1899 -1586.8679 0 566600 -1586.885 -1586.885 -538.13865 -551.25826 -330.57389 -732.5838 -1586.885 0 566700 -1586.8891 -1586.8891 74.187396 3.0888862 119.61804 99.855267 -1586.8891 0 566800 -1586.8891 -1586.8891 -5.4375279 -33.066428 29.519041 -12.765196 -1586.8891 0 566900 -1586.8891 -1586.8891 -1.9521098 -2.4100464 -1.8959645 -1.5503187 -1586.8891 0 567000 -1586.8891 -1586.8891 2.185138 1.6432378 1.8229341 3.0892422 -1586.8891 0 567100 -1586.8891 -1586.8891 -0.23811595 0.17631982 -0.6666547 -0.22401297 -1586.8891 0 567200 -1586.8891 -1586.8891 -0.82540187 -2.4392976 -0.049269451 0.012361454 -1586.8891 0 567300 -1586.8891 -1586.8891 0.092725008 -0.25122525 0.84681705 -0.31741678 -1586.8891 0 567400 -1586.8891 -1586.8891 -0.19570793 -0.035281087 -0.19448754 -0.35735517 -1586.8891 0 567500 -1586.8891 -1586.8891 -0.15587704 -0.092263817 -0.22918124 -0.14618605 -1586.8891 0 567600 -1586.8891 -1586.8891 -0.074068606 -0.072942916 -0.20684305 0.057580146 -1586.8891 0 567700 -1586.8891 -1586.8891 -0.00093459848 0.0017647026 0.0061873596 -0.010755858 -1586.8891 0 567800 -1586.8891 -1586.8891 0.00064449643 0.00049635106 0.00022118724 0.001215951 -1586.8891 0 567900 -1586.8891 -1586.8891 -9.2305307e-07 -6.7804106e-06 5.4071627e-06 -1.3959114e-06 -1586.8891 0 568000 -1586.8891 -1586.8891 -4.4628873e-09 2.0483255e-08 8.3475584e-08 -1.173475e-07 -1586.8891 0 568072 -1586.8891 -1586.8891 -1.563055e-07 6.467841e-08 -3.1269084e-07 -2.2090407e-07 -1586.8891 0 Loop time of 4.25041 on 1 procs for 1486 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 = -1586.86785364 -1586.88912398 -1586.88912398 Force two-norm initial, final = 7.40273 4.5054e-10 Force max component initial, final = 7.07921 3.60073e-10 Final line search alpha, max atom move = 1 3.60073e-10 Iterations, force evaluations = 1486 2972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3892 | 3.3892 | 3.3892 | 0.0 | 79.74 Neigh | 0.28076 | 0.28076 | 0.28076 | 0.0 | 6.61 Comm | 0.15951 | 0.15951 | 0.15951 | 0.0 | 3.75 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.01 Modify | 0.0019059 | 0.0019059 | 0.0019059 | 0.0 | 0.04 Other | | 0.4186 | | | 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: 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 = 195 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 : 568072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568072 -1585.8968 -1585.8968 4350.6238 -1029.3672 728.79234 13352.446 -1585.8968 0 568100 -1585.9837 -1585.9837 406.53997 2351.3833 1632.0917 -2763.8551 -1585.9837 0 568200 -1585.99 -1585.99 -32.253291 -36.14894 -31.101453 -29.509481 -1585.99 0 568300 -1585.9902 -1585.9902 -16.414731 -40.324191 -10.526872 1.6068701 -1585.9902 0 568400 -1585.9902 -1585.9902 -1.8880062 -1.3702977 -1.4501656 -2.8435554 -1585.9902 0 568500 -1585.9902 -1585.9902 1.4809383 0.85286741 3.8282866 -0.23833898 -1585.9902 0 568600 -1585.9902 -1585.9902 -0.1570756 0.35472186 0.30173142 -1.1276801 -1585.9902 0 568700 -1585.9902 -1585.9902 1.0986666 1.2232875 1.4737269 0.59898543 -1585.9902 0 568800 -1585.9902 -1585.9902 0.028137697 0.07211918 0.038637021 -0.026343111 -1585.9902 0 568900 -1585.9902 -1585.9902 0.00020409556 0.00039689575 0.0003870165 -0.00017162558 -1585.9902 0 569000 -1585.9902 -1585.9902 5.1944729e-06 3.6289064e-06 1.5254181e-05 -3.2996686e-06 -1585.9902 0 569100 -1585.9902 -1585.9902 1.4045172e-06 5.4587824e-07 1.1515373e-06 2.5161362e-06 -1585.9902 0 569200 -1585.9902 -1585.9902 -3.4727383e-08 -1.4584561e-08 -5.0190121e-08 -3.9407468e-08 -1585.9902 0 569204 -1585.9902 -1585.9902 -4.182697e-09 -3.6209909e-08 -4.9026868e-08 7.2688686e-08 -1585.9902 0 Loop time of 2.74795 on 1 procs for 1132 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 = -1585.89684683 -1585.9902295 -1585.9902295 Force two-norm initial, final = 16.0425 1.33485e-10 Force max component initial, final = 15.3753 8.36974e-11 Final line search alpha, max atom move = 1 8.36974e-11 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0455 | 2.0455 | 2.0455 | 0.0 | 74.44 Neigh | 0.32772 | 0.32772 | 0.32772 | 0.0 | 11.93 Comm | 0.12227 | 0.12227 | 0.12227 | 0.0 | 4.45 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.01 Modify | 0.0014038 | 0.0014038 | 0.0014038 | 0.0 | 0.05 Other | | 0.2508 | | | 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: 59576 ave 59576 max 59576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59576 Ave neighs/atom = 513.586 Neighbor list builds = 220 Dangerous builds = 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 : 569204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569204 -1585.1206 -1585.1206 3880.0134 -1024.4033 707.63492 11956.808 -1585.1206 0 569300 -1585.1947 -1585.1947 -34.282746 51.157485 -160.46665 6.46093 -1585.1947 0 569400 -1585.1954 -1585.1954 16.822334 12.848083 14.819092 22.799828 -1585.1954 0 569500 -1585.1955 -1585.1955 25.885575 53.993157 -2.7204848 26.384051 -1585.1955 0 569600 -1585.1955 -1585.1955 -0.60873903 -1.0993971 -1.0760029 0.34918289 -1585.1955 0 569700 -1585.1955 -1585.1955 -0.19680332 0.50722131 -1.2507439 0.15311263 -1585.1955 0 569757 -1585.1955 -1585.1955 -0.022688326 -0.18581569 0.04777827 0.069972448 -1585.1955 0 Loop time of 1.39904 on 1 procs for 553 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 = -1585.12062146 -1585.19550461 -1585.19550461 Force two-norm initial, final = 14.3744 0.000256625 Force max component initial, final = 13.7746 0.000214171 Final line search alpha, max atom move = 1 0.000214171 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91579 | 0.91579 | 0.91579 | 0.0 | 65.46 Neigh | 0.31615 | 0.31615 | 0.31615 | 0.0 | 22.60 Comm | 0.0527 | 0.0527 | 0.0527 | 0.0 | 3.77 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.05 Other | | 0.1136 | | | 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: 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 = 271 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 : 569757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569757 -1584.4662 -1584.4662 3346.9458 -926.86319 606.3136 10361.387 -1584.4662 0 569800 -1584.5188 -1584.5188 -187.99317 -190.29262 -232.17928 -141.5076 -1584.5188 0 569900 -1584.5216 -1584.5216 4.2481148 65.438934 1.8836776 -54.578267 -1584.5216 0 570000 -1584.5216 -1584.5216 -1.0395686 7.5286118 3.742675 -14.389993 -1584.5216 0 570100 -1584.5216 -1584.5216 0.18484847 0.33633073 0.37599837 -0.15778368 -1584.5216 0 570200 -1584.5216 -1584.5216 0.14687259 0.20402645 0.14631512 0.090276217 -1584.5216 0 570300 -1584.5216 -1584.5216 0.0007557859 0.0044460706 -0.0028378066 0.00065909372 -1584.5216 0 570400 -1584.5216 -1584.5216 -0.00057341257 -0.00077660359 -0.00054819046 -0.00039544367 -1584.5216 0 570500 -1584.5216 -1584.5216 2.7130355e-06 2.0434879e-07 4.470647e-06 3.4641109e-06 -1584.5216 0 570510 -1584.5216 -1584.5216 -3.6115644e-06 -2.530299e-06 -1.9940397e-06 -6.3103545e-06 -1584.5216 0 Loop time of 1.82156 on 1 procs for 753 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 = -1584.4661818 -1584.52162112 -1584.52162112 Force two-norm initial, final = 12.4461 8.22601e-09 Force max component initial, final = 11.9417 7.27269e-09 Final line search alpha, max atom move = 1 7.27269e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3474 | 1.3474 | 1.3474 | 0.0 | 73.97 Neigh | 0.24517 | 0.24517 | 0.24517 | 0.0 | 13.46 Comm | 0.065174 | 0.065174 | 0.065174 | 0.0 | 3.58 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.05 Other | | 0.1626 | | | 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: 59404 ave 59404 max 59404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59404 Ave neighs/atom = 512.103 Neighbor list builds = 166 Dangerous builds = 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 : 570510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570510 -1583.9356 -1583.9356 2690.6936 -811.66724 476.70318 8407.0448 -1583.9356 0 570600 -1583.9721 -1583.9721 209.16636 336.01261 132.7631 158.72339 -1583.9721 0 570700 -1583.9729 -1583.9729 18.913145 -11.822721 61.955814 6.6063442 -1583.9729 0 570800 -1583.9729 -1583.9729 4.4983287 14.491121 -2.7335163 1.737381 -1583.9729 0 570900 -1583.9729 -1583.9729 0.53331748 -0.92461174 -0.33995496 2.8645191 -1583.9729 0 571000 -1583.9729 -1583.9729 1.7647946 0.71371325 1.7587117 2.8219588 -1583.9729 0 571100 -1583.9729 -1583.9729 -0.053460966 0.11586079 -0.11690945 -0.15933424 -1583.9729 0 571200 -1583.9729 -1583.9729 -0.005179537 -0.0039138558 0.00057072871 -0.012195484 -1583.9729 0 571300 -1583.9729 -1583.9729 -1.2333813e-07 9.5553453e-06 -7.7064872e-06 -2.2188725e-06 -1583.9729 0 571400 -1583.9729 -1583.9729 -2.3850447e-07 7.8374414e-07 -7.7440384e-07 -7.2485371e-07 -1583.9729 0 571406 -1583.9729 -1583.9729 1.9758222e-09 3.3667432e-08 3.1537541e-08 -5.9277506e-08 -1583.9729 0 Loop time of 2.22865 on 1 procs for 896 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 = -1583.93564003 -1583.97287826 -1583.97287826 Force two-norm initial, final = 10.1059 2.19983e-10 Force max component initial, final = 9.69287 6.83434e-11 Final line search alpha, max atom move = 1 6.83434e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5887 | 1.5887 | 1.5887 | 0.0 | 71.28 Neigh | 0.34829 | 0.34829 | 0.34829 | 0.0 | 15.63 Comm | 0.089725 | 0.089725 | 0.089725 | 0.0 | 4.03 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.05 Other | | 0.2006 | | | 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: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 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 : 571406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571406 -1583.5267 -1583.5267 2067.0767 -648.23634 356.43538 6493.0311 -1583.5267 0 571500 -1583.5488 -1583.5488 1.1794483 -111.26424 182.3242 -67.521612 -1583.5488 0 571600 -1583.5492 -1583.5492 -3.9553371 42.447905 26.599381 -80.913297 -1583.5492 0 571700 -1583.5492 -1583.5492 -0.27839037 1.299305 -0.23968199 -1.8947942 -1583.5492 0 571800 -1583.5492 -1583.5492 -0.56117171 -1.2579912 -2.9651019 2.539578 -1583.5492 0 571900 -1583.5492 -1583.5492 0.76367246 2.5234412 0.27722453 -0.50964831 -1583.5492 0 572000 -1583.5492 -1583.5492 0.38935469 -0.27475678 1.1989121 0.24390875 -1583.5492 0 572100 -1583.5492 -1583.5492 0.0013892303 0.011993881 -0.0074792431 -0.000346947 -1583.5492 0 572200 -1583.5492 -1583.5492 -1.3120844e-06 -1.477804e-06 -1.375955e-06 -1.0824942e-06 -1583.5492 0 572289 -1583.5492 -1583.5492 -2.5714331e-07 -5.4044166e-07 -3.9983151e-08 -1.9100511e-07 -1583.5492 0 Loop time of 1.75316 on 1 procs for 883 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 = -1583.52674639 -1583.54921548 -1583.54921548 Force two-norm initial, final = 7.80496 6.82699e-10 Force max component initial, final = 7.48844 6.23462e-10 Final line search alpha, max atom move = 1 6.23462e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2755 | 1.2755 | 1.2755 | 0.0 | 72.76 Neigh | 0.2537 | 0.2537 | 0.2537 | 0.0 | 14.47 Comm | 0.064568 | 0.064568 | 0.064568 | 0.0 | 3.68 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.07 Other | | 0.158 | | | 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 572289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572289 -1583.2375 -1583.2375 1422.2902 -556.19559 249.23999 4573.8263 -1583.2375 0 572300 -1583.2466 -1583.2466 -288.64831 -100.80785 -178.53572 -586.60135 -1583.2466 0 572400 -1583.2488 -1583.2488 -106.39497 127.93262 -27.994564 -419.12296 -1583.2488 0 572500 -1583.2488 -1583.2488 -1.4893391 -1.5950889 -0.89411266 -1.9788156 -1583.2488 0 572600 -1583.2488 -1583.2488 1.1475323 0.59355321 1.3206911 1.5283525 -1583.2488 0 572700 -1583.2488 -1583.2488 -0.90354198 -0.74102747 -0.50604002 -1.4635584 -1583.2488 0 572800 -1583.2488 -1583.2488 -0.031788105 -0.10688541 0.049096187 -0.037575093 -1583.2488 0 572861 -1583.2488 -1583.2488 0.4542489 0.3884152 0.22391704 0.75041447 -1583.2488 0 Loop time of 1.73903 on 1 procs for 572 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 = -1583.23749747 -1583.24883756 -1583.24883756 Force two-norm initial, final = 5.51007 0.00113056 Force max component initial, final = 5.2763 0.000865665 Final line search alpha, max atom move = 1 0.000865665 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2251 | 1.2251 | 1.2251 | 0.0 | 70.45 Neigh | 0.29124 | 0.29124 | 0.29124 | 0.0 | 16.75 Comm | 0.042971 | 0.042971 | 0.042971 | 0.0 | 2.47 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.04 Other | | 0.1788 | | | 10.28 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 572861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572861 -1583.0652 -1583.0652 919.29894 -212.89408 176.74557 2794.0453 -1583.0652 0 572900 -1583.0691 -1583.0691 124.18902 40.639645 -52.715568 384.643 -1583.0691 0 573000 -1583.0694 -1583.0694 -86.303449 -251.45393 89.505117 -96.961536 -1583.0694 0 573100 -1583.0694 -1583.0694 1.6765151 -0.87847603 2.3862055 3.5218158 -1583.0694 0 573200 -1583.0694 -1583.0694 0.32352419 -0.08471032 -0.88776284 1.9430457 -1583.0694 0 573300 -1583.0694 -1583.0694 -0.088945097 0.10330126 -0.16423793 -0.20589862 -1583.0694 0 573400 -1583.0694 -1583.0694 -0.050028968 -0.077580632 -0.11023062 0.037724347 -1583.0694 0 573500 -1583.0694 -1583.0694 -0.040672867 0.10762068 -0.044694356 -0.18494493 -1583.0694 0 573574 -1583.0694 -1583.0694 0.32407722 0.31990095 0.46523946 0.18709126 -1583.0694 0 Loop time of 1.44249 on 1 procs for 713 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 = -1583.06522302 -1583.06939177 -1583.06939177 Force two-norm initial, final = 3.34845 0.000690368 Force max component initial, final = 3.22373 0.000536842 Final line search alpha, max atom move = 1 0.000536842 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0971 | 1.0971 | 1.0971 | 0.0 | 76.06 Neigh | 0.16367 | 0.16367 | 0.16367 | 0.0 | 11.35 Comm | 0.052735 | 0.052735 | 0.052735 | 0.0 | 3.66 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.07 Other | | 0.1278 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 573574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573574 -1583.0086 -1583.0086 299.58816 -68.50788 53.108138 914.16421 -1583.0086 0 573600 -1583.009 -1583.009 -76.744685 -74.701544 -120.88633 -34.646183 -1583.009 0 573700 -1583.0091 -1583.0091 3.9778451 9.028989 1.2570416 1.6475046 -1583.0091 0 573800 -1583.0091 -1583.0091 -0.11275489 -0.061139104 0.066947335 -0.34407291 -1583.0091 0 573900 -1583.0091 -1583.0091 0.04064763 0.075134677 0.028164509 0.018643702 -1583.0091 0 574000 -1583.0091 -1583.0091 9.9648502e-05 0.00055124059 -8.5785942e-05 -0.00016650915 -1583.0091 0 574096 -1583.0091 -1583.0091 2.0050235e-05 9.1284218e-05 -1.4281035e-05 -1.6852477e-05 -1583.0091 0 Loop time of 1.78827 on 1 procs for 522 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 = -1583.0085971 -1583.00906434 -1583.00906434 Force two-norm initial, final = 1.0966 1.12261e-07 Force max component initial, final = 1.05487 1.05338e-07 Final line search alpha, max atom move = 1 1.05338e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4421 | 1.4421 | 1.4421 | 0.0 | 80.64 Neigh | 0.10968 | 0.10968 | 0.10968 | 0.0 | 6.13 Comm | 0.084516 | 0.084516 | 0.084516 | 0.0 | 4.73 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.04 Other | | 0.1512 | | | 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: 59416 ave 59416 max 59416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59416 Ave neighs/atom = 512.207 Neighbor list builds = 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 : 574096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574096 -1583.0672 -1583.0672 -270.98862 98.240323 -34.455782 -876.75041 -1583.0672 0 574100 -1583.0674 -1583.0674 290.54432 460.01709 728.88464 -317.26876 -1583.0674 0 574200 -1583.0676 -1583.0676 1.0725543 3.8757066 -8.6140416 7.955998 -1583.0676 0 574300 -1583.0676 -1583.0676 0.64657227 0.54925136 -0.019770877 1.4102363 -1583.0676 0 574400 -1583.0676 -1583.0676 0.057185192 -0.17045551 0.072710856 0.26930023 -1583.0676 0 574500 -1583.0676 -1583.0676 0.00058024023 -0.0016294641 -0.0018471896 0.0052173744 -1583.0676 0 574600 -1583.0676 -1583.0676 5.8747e-05 0.00021274484 -0.00010102278 6.4518938e-05 -1583.0676 0 574700 -1583.0676 -1583.0676 1.4893759e-07 -3.5187511e-07 6.1031969e-07 1.883682e-07 -1583.0676 0 574756 -1583.0676 -1583.0676 3.5736714e-09 1.8099165e-07 -2.5221108e-07 8.194045e-08 -1583.0676 0 Loop time of 1.74345 on 1 procs for 660 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 = -1583.0671767 -1583.0675945 -1583.0675945 Force two-norm initial, final = 1.05216 3.88109e-10 Force max component initial, final = 1.01173 2.91032e-10 Final line search alpha, max atom move = 1 2.91032e-10 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3293 | 1.3293 | 1.3293 | 0.0 | 76.25 Neigh | 0.20036 | 0.20036 | 0.20036 | 0.0 | 11.49 Comm | 0.056961 | 0.056961 | 0.056961 | 0.0 | 3.27 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.05 Other | | 0.1558 | | | 8.93 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: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 Neighbor list builds = 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 : 574756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574756 -1583.2413 -1583.2413 -816.09257 269.08498 -141.84819 -2575.5145 -1583.2413 0 574800 -1583.2449 -1583.2449 -32.478064 -116.0495 -63.220059 81.835365 -1583.2449 0 574900 -1583.2452 -1583.2452 1.57386 5.0470517 0.73913646 -1.0646081 -1583.2452 0 575000 -1583.2452 -1583.2452 -0.70855246 -0.82128029 -2.0322726 0.72789549 -1583.2452 0 575100 -1583.2452 -1583.2452 0.53627392 1.476355 -0.39046263 0.52292935 -1583.2452 0 575200 -1583.2452 -1583.2452 0.6535057 1.1231103 -0.63965473 1.4770615 -1583.2452 0 575300 -1583.2452 -1583.2452 0.23064647 -0.2757678 0.031708392 0.93599881 -1583.2452 0 575400 -1583.2452 -1583.2452 0.0021670625 -0.019110148 0.011585945 0.01402539 -1583.2452 0 575422 -1583.2452 -1583.2452 0.12987844 0.092124127 0.17554448 0.12196672 -1583.2452 0 Loop time of 1.6368 on 1 procs for 666 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 = -1583.24132347 -1583.24515616 -1583.24515616 Force two-norm initial, final = 3.09593 0.000342896 Force max component initial, final = 2.97193 0.000202545 Final line search alpha, max atom move = 1 0.000202545 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2424 | 1.2424 | 1.2424 | 0.0 | 75.91 Neigh | 0.14817 | 0.14817 | 0.14817 | 0.0 | 9.05 Comm | 0.04472 | 0.04472 | 0.04472 | 0.0 | 2.73 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.05 Other | | 0.2005 | | | 12.25 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: 59424 ave 59424 max 59424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59424 Ave neighs/atom = 512.276 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 : 575422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575422 -1583.5323 -1583.5323 -1337.8618 465.87922 -233.84033 -4245.6243 -1583.5323 0 575500 -1583.5427 -1583.5427 -52.221 -108.84584 -28.17849 -19.638671 -1583.5427 0 575600 -1583.5429 -1583.5429 2.68757 0.5474573 11.821207 -4.3059539 -1583.5429 0 575700 -1583.5429 -1583.5429 13.829008 17.617591 19.621055 4.2483784 -1583.5429 0 575800 -1583.5429 -1583.5429 0.09894609 0.9328103 -2.6500972 2.0141251 -1583.5429 0 575900 -1583.5429 -1583.5429 -0.05230784 -0.039773627 6.2800361e-05 -0.11721269 -1583.5429 0 576000 -1583.5429 -1583.5429 -0.0001305193 -0.00022692206 -5.2724001e-05 -0.00011191185 -1583.5429 0 576100 -1583.5429 -1583.5429 -2.8369701e-07 -7.5639217e-07 -6.8934237e-07 5.946435e-07 -1583.5429 0 576148 -1583.5429 -1583.5429 6.541921e-07 1.0289605e-06 3.1682717e-07 6.1678859e-07 -1583.5429 0 Loop time of 2.17149 on 1 procs for 726 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 = -1583.5322528 -1583.54288706 -1583.54288706 Force two-norm initial, final = 5.10674 1.49104e-09 Force max component initial, final = 4.89859 1.18698e-09 Final line search alpha, max atom move = 1 1.18698e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5988 | 1.5988 | 1.5988 | 0.0 | 73.63 Neigh | 0.26776 | 0.26776 | 0.26776 | 0.0 | 12.33 Comm | 0.0925 | 0.0925 | 0.0925 | 0.0 | 4.26 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.04 Other | | 0.2113 | | | 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: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 Neighbor list builds = 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 : 576148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576148 -1583.9426 -1583.9426 -1871.7398 569.92294 -315.85851 -5869.2838 -1583.9426 0 576200 -1583.9625 -1583.9625 -35.713771 -344.19322 -14.674008 251.72592 -1583.9625 0 576300 -1583.9633 -1583.9633 36.238432 -73.164209 178.69445 3.1850532 -1583.9633 0 576400 -1583.9633 -1583.9633 -6.5713095 -6.6945202 -8.4022192 -4.617189 -1583.9633 0 576500 -1583.9633 -1583.9633 -3.2440945 -5.2915494 -1.2371932 -3.2035409 -1583.9633 0 576600 -1583.9633 -1583.9633 -0.056959033 0.0713068 -0.04699097 -0.19519293 -1583.9633 0 576700 -1583.9633 -1583.9633 0.42072471 -0.026031858 0.89230894 0.39589703 -1583.9633 0 576800 -1583.9633 -1583.9633 0.089677042 -0.060971032 0.11648111 0.21352104 -1583.9633 0 576900 -1583.9633 -1583.9633 6.2752264e-05 0.00010220803 -0.00091740285 0.0010034516 -1583.9633 0 577000 -1583.9633 -1583.9633 6.9285877e-07 9.3185977e-06 1.469702e-06 -8.7097234e-06 -1583.9633 0 577100 -1583.9633 -1583.9633 2.4290296e-08 2.2227046e-08 -1.2227407e-08 6.287125e-08 -1583.9633 0 577169 -1583.9633 -1583.9633 -4.9633038e-08 -2.5632671e-08 -9.3889477e-08 -2.9376966e-08 -1583.9633 0 Loop time of 3.19848 on 1 procs for 1021 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 = -1583.94258915 -1583.96334006 -1583.96334006 Force two-norm initial, final = 7.05176 1.22554e-10 Force max component initial, final = 6.77079 1.08287e-10 Final line search alpha, max atom move = 1 1.08287e-10 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.34 | 2.34 | 2.34 | 0.0 | 73.16 Neigh | 0.42953 | 0.42953 | 0.42953 | 0.0 | 13.43 Comm | 0.14757 | 0.14757 | 0.14757 | 0.0 | 4.61 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.01 Modify | 0.0012925 | 0.0012925 | 0.0012925 | 0.0 | 0.04 Other | | 0.2798 | | | 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: 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 = 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 : 577169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577169 -1584.475 -1584.475 -2414.3393 683.01489 -452.65381 -7473.3789 -1584.475 0 577200 -1584.5062 -1584.5062 100.6636 136.75529 20.562208 144.67331 -1584.5062 0 577300 -1584.5089 -1584.5089 -15.708311 -7.6034624 -69.618174 30.096705 -1584.5089 0 577400 -1584.5091 -1584.5091 -5.9456159 0.54358338 -14.91418 -3.4662511 -1584.5091 0 577500 -1584.5091 -1584.5091 0.53515853 0.57102744 0.96319431 0.071253835 -1584.5091 0 577600 -1584.5091 -1584.5091 -0.62971439 1.1171811 -4.2315394 1.2252151 -1584.5091 0 577700 -1584.5091 -1584.5091 -0.027344958 -0.091826006 -0.025381905 0.035173036 -1584.5091 0 577800 -1584.5091 -1584.5091 0.066580891 -0.021891132 0.14170748 0.07992633 -1584.5091 0 577900 -1584.5091 -1584.5091 0.035429348 0.066921561 0.012430248 0.026936235 -1584.5091 0 577949 -1584.5091 -1584.5091 -5.5265646e-06 5.1248774e-06 -2.299422e-05 1.2896489e-06 -1584.5091 0 Loop time of 2.173 on 1 procs for 780 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 = -1584.47497038 -1584.50906037 -1584.50906037 Force two-norm initial, final = 8.97583 6.56859e-07 Force max component initial, final = 8.61918 1.20552e-07 Final line search alpha, max atom move = 1 1.20552e-07 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6365 | 1.6365 | 1.6365 | 0.0 | 75.31 Neigh | 0.22478 | 0.22478 | 0.22478 | 0.0 | 10.34 Comm | 0.08534 | 0.08534 | 0.08534 | 0.0 | 3.93 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.05 Other | | 0.2251 | | | 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: 59495 ave 59495 max 59495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59495 Ave neighs/atom = 512.888 Neighbor list builds = 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 : 577949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577949 -1585.1304 -1585.1304 -2889.4517 738.99316 -512.69481 -8894.6535 -1585.1304 0 578000 -1585.1778 -1585.1778 -81.707949 -62.418437 -93.199305 -89.506105 -1585.1778 0 578100 -1585.1802 -1585.1802 6.4764306 -9.0185464 11.716893 16.730945 -1585.1802 0 578200 -1585.1803 -1585.1803 -23.805242 -6.887591 -55.478633 -9.0495029 -1585.1803 0 578300 -1585.1803 -1585.1803 1.6779198 0.71525979 1.8264514 2.4920481 -1585.1803 0 578400 -1585.1803 -1585.1803 0.17989292 0.42952899 0.12793411 -0.01778435 -1585.1803 0 578500 -1585.1803 -1585.1803 0.042355176 0.15077222 0.018992285 -0.042698978 -1585.1803 0 578600 -1585.1803 -1585.1803 3.7007516e-05 -9.8070294e-05 -0.00049567525 0.0007047681 -1585.1803 0 578700 -1585.1803 -1585.1803 6.0441759e-07 2.153312e-06 1.7449534e-06 -2.0850126e-06 -1585.1803 0 578782 -1585.1803 -1585.1803 -1.8154703e-07 -1.6181667e-07 -2.8302653e-07 -9.9797888e-08 -1585.1803 0 Loop time of 2.4822 on 1 procs for 833 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 = -1585.13038315 -1585.18026958 -1585.18026958 Force two-norm initial, final = 10.6796 4.86424e-10 Force max component initial, final = 10.2552 3.26208e-10 Final line search alpha, max atom move = 1 3.26208e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.757 | 1.757 | 1.757 | 0.0 | 70.78 Neigh | 0.33107 | 0.33107 | 0.33107 | 0.0 | 13.34 Comm | 0.16048 | 0.16048 | 0.16048 | 0.0 | 6.47 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.05 Other | | 0.2323 | | | 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: 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 = 210 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 : 578782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578782 -1585.9052 -1585.9052 -3321.9022 801.13517 -594.96537 -10171.876 -1585.9052 0 578800 -1585.963 -1585.963 -1597.5763 -2202.8832 -2089.7527 -500.09289 -1585.963 0 578900 -1585.9713 -1585.9713 -406.91047 -423.6884 -314.28256 -482.76044 -1585.9713 0 579000 -1585.9717 -1585.9717 -11.532392 -9.7433061 19.057948 -43.911819 -1585.9717 0 579100 -1585.9717 -1585.9717 2.1898346 -3.7070888 0.89676909 9.3798235 -1585.9717 0 579200 -1585.9717 -1585.9717 0.25829483 -0.061744738 0.12138829 0.71524094 -1585.9717 0 579300 -1585.9717 -1585.9717 0.59673646 0.96716026 1.0253939 -0.20234476 -1585.9717 0 579400 -1585.9717 -1585.9717 0.016079083 0.046860401 -0.080080031 0.081456879 -1585.9717 0 579500 -1585.9717 -1585.9717 0.0028881339 -0.0011616242 0.0030973337 0.0067286922 -1585.9717 0 579600 -1585.9717 -1585.9717 -0.0015038057 -0.001795665 -0.00088073298 -0.0018350192 -1585.9717 0 579686 -1585.9717 -1585.9717 3.9670786e-06 2.4002806e-07 3.9208135e-06 7.7403943e-06 -1585.9717 0 Loop time of 3.02466 on 1 procs for 904 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 = -1585.90519644 -1585.97172145 -1585.97172145 Force two-norm initial, final = 12.2143 1.81043e-08 Force max component initial, final = 11.7234 8.9212e-09 Final line search alpha, max atom move = 1 8.9212e-09 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9944 | 1.9944 | 1.9944 | 0.0 | 65.94 Neigh | 0.5019 | 0.5019 | 0.5019 | 0.0 | 16.59 Comm | 0.17632 | 0.17632 | 0.17632 | 0.0 | 5.83 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0012672 | 0.0012672 | 0.0012672 | 0.0 | 0.04 Other | | 0.3505 | | | 11.59 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: 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 = 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 : 579686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579686 -1586.7843 -1586.7843 -3736.2403 740.04728 -655.93902 -11292.829 -1586.7843 0 579700 -1586.852 -1586.852 612.52816 -927.59586 539.9408 2225.2396 -1586.852 0 579800 -1586.8665 -1586.8665 -93.276555 -155.04548 -81.381169 -43.403012 -1586.8665 0 579900 -1586.8668 -1586.8668 -26.170627 11.78501 -20.816325 -69.480566 -1586.8668 0 580000 -1586.8668 -1586.8668 -1.73737 -1.1697548 -0.64497642 -3.3973787 -1586.8668 0 580100 -1586.8668 -1586.8668 -0.38380612 -0.76615996 -0.26688433 -0.11837406 -1586.8668 0 580200 -1586.8668 -1586.8668 -0.067590408 0.29247998 -0.33805759 -0.15719361 -1586.8668 0 580300 -1586.8668 -1586.8668 -0.054121931 -0.056848734 0.077116687 -0.18263375 -1586.8668 0 580400 -1586.8668 -1586.8668 -0.037146662 -0.063184394 -0.030996013 -0.01725958 -1586.8668 0 580500 -1586.8668 -1586.8668 -0.00040686909 -0.0010006207 0.00077744254 -0.00099742909 -1586.8668 0 580567 -1586.8668 -1586.8668 0.00065187807 0.0034328026 0.001534582 -0.0030117503 -1586.8668 0 Loop time of 2.58132 on 1 procs for 881 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 = -1586.7842892 -1586.86679476 -1586.86679476 Force two-norm initial, final = 13.5432 5.7271e-06 Force max component initial, final = 13.0098 3.95253e-06 Final line search alpha, max atom move = 1 3.95253e-06 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9327 | 1.9327 | 1.9327 | 0.0 | 74.87 Neigh | 0.29901 | 0.29901 | 0.29901 | 0.0 | 11.58 Comm | 0.12287 | 0.12287 | 0.12287 | 0.0 | 4.76 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.01 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.05 Other | | 0.2253 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 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 : 580567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580567 -1587.7368 -1587.7368 -3824.5063 714.72692 -596.21247 -11592.033 -1587.7368 0 580600 -1587.8227 -1587.8227 367.96026 117.82794 2551.2306 -1565.1777 -1587.8227 0 580700 -1587.8279 -1587.8279 -64.268286 -1.8507332 65.700188 -256.65431 -1587.8279 0 580800 -1587.828 -1587.828 -0.092458128 7.2841474 -12.309721 4.7481996 -1587.828 0 580900 -1587.828 -1587.828 -5.7994088 -8.2730858 -3.4473431 -5.6777977 -1587.828 0 581000 -1587.828 -1587.828 4.3436094 0.88523644 29.159201 -17.013609 -1587.828 0 581100 -1587.828 -1587.828 1.3051911 4.1543951 -1.6177034 1.3788816 -1587.828 0 581200 -1587.828 -1587.828 0.30891868 0.1625731 -0.60875687 1.3729398 -1587.828 0 581300 -1587.828 -1587.828 0.0015804946 0.009045363 0.0028660343 -0.0071699133 -1587.828 0 581400 -1587.828 -1587.828 0.0050133326 0.0041541541 0.0049621226 0.0059237209 -1587.828 0 581500 -1587.828 -1587.828 -0.00011872688 -0.00068391366 6.1463508e-05 0.00026626951 -1587.828 0 581600 -1587.828 -1587.828 -2.2878357e-05 -1.5171783e-05 -3.1612566e-05 -2.1850721e-05 -1587.828 0 581700 -1587.828 -1587.828 -1.4769138e-07 -4.9209097e-07 2.0611664e-07 -1.5709982e-07 -1587.828 0 581780 -1587.828 -1587.828 -9.288939e-09 -6.6354977e-09 -2.0700648e-08 -5.3067079e-10 -1587.828 0 Loop time of 3.57946 on 1 procs for 1213 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 = -1587.73679305 -1587.82802595 -1587.82802595 Force two-norm initial, final = 13.9177 4.51251e-11 Force max component initial, final = 13.3483 2.38273e-11 Final line search alpha, max atom move = 1 2.38273e-11 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5827 | 2.5827 | 2.5827 | 0.0 | 72.15 Neigh | 0.57837 | 0.57837 | 0.57837 | 0.0 | 16.16 Comm | 0.14838 | 0.14838 | 0.14838 | 0.0 | 4.15 Output | 0.016102 | 0.016102 | 0.016102 | 0.0 | 0.45 Modify | 0.0018218 | 0.0018218 | 0.0018218 | 0.0 | 0.05 Other | | 0.2521 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 258 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 : 581780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581780 -1588.6986 -1588.6986 -3813.2404 479.33528 -515.01292 -11404.044 -1588.6986 0 581800 -1588.7755 -1588.7755 -244.69904 -314.34724 -168.07365 -251.67624 -1588.7755 0 581900 -1588.7859 -1588.7859 4.2881006 25.196053 -95.387552 83.055801 -1588.7859 0 582000 -1588.7872 -1588.7872 1.1498512 -16.665726 12.323633 7.7916471 -1588.7872 0 582100 -1588.7872 -1588.7872 -2.514847 -4.3435702 -2.2695528 -0.93141785 -1588.7872 0 582200 -1588.7872 -1588.7872 -1.0032996 -0.69041484 -12.468348 10.148864 -1588.7872 0 582300 -1588.7872 -1588.7872 -0.22264853 2.0327947 -2.9570959 0.25635555 -1588.7872 0 582400 -1588.7872 -1588.7872 -0.154449 0.19804013 -0.16229447 -0.49909267 -1588.7872 0 582500 -1588.7872 -1588.7872 0.00054161554 0.0019391021 -5.1285796e-06 -0.00030912692 -1588.7872 0 582600 -1588.7872 -1588.7872 -2.9345016e-06 5.3690832e-05 2.3151075e-05 -8.5645412e-05 -1588.7872 0 582700 -1588.7872 -1588.7872 5.6010883e-07 1.8220026e-06 -1.1161504e-06 9.7447421e-07 -1588.7872 0 582721 -1588.7872 -1588.7872 -7.0788144e-08 -8.7004443e-08 -3.3227971e-08 -9.2132018e-08 -1588.7872 0 Loop time of 2.44222 on 1 procs for 941 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 = -1588.69858595 -1588.7872029 -1588.7872029 Force two-norm initial, final = 13.676 2.22781e-10 Force max component initial, final = 13.1257 1.06048e-10 Final line search alpha, max atom move = 1 1.06048e-10 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6803 | 1.6803 | 1.6803 | 0.0 | 68.80 Neigh | 0.40269 | 0.40269 | 0.40269 | 0.0 | 16.49 Comm | 0.11313 | 0.11313 | 0.11313 | 0.0 | 4.63 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0011384 | 0.0011384 | 0.0011384 | 0.0 | 0.05 Other | | 0.2447 | | | 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: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 272 Dangerous builds = 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 : 582721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582721 -1589.5668 -1589.5668 -3387.9867 186.25406 -341.7572 -10008.457 -1589.5668 0 582800 -1589.6344 -1589.6344 -124.24561 -34.987665 -166.7798 -170.96936 -1589.6344 0 582900 -1589.6353 -1589.6353 -23.203695 -145.18325 -23.336921 98.909086 -1589.6353 0 583000 -1589.6353 -1589.6353 -5.2295298 -1.5834796 -5.3473789 -8.757731 -1589.6353 0 583100 -1589.6353 -1589.6353 1.1400014 13.15431 -7.3841266 -2.3501792 -1589.6353 0 583200 -1589.6353 -1589.6353 -1.0195118 2.5512682 -7.2403588 1.6305554 -1589.6353 0 583300 -1589.6353 -1589.6353 -0.11433099 0.24053654 0.41250989 -0.99603939 -1589.6353 0 583400 -1589.6353 -1589.6353 0.78669783 -0.3633914 1.4307575 1.2927274 -1589.6353 0 583500 -1589.6353 -1589.6353 0.006577215 0.068889368 -0.022407202 -0.026750521 -1589.6353 0 583600 -1589.6353 -1589.6353 0.075437547 0.15460741 0.090369181 -0.018663956 -1589.6353 0 583700 -1589.6353 -1589.6353 0.00061118172 0.043557548 -0.019224701 -0.022499302 -1589.6353 0 583800 -1589.6353 -1589.6353 -0.0074725496 -0.0093642576 -0.014601609 0.0015482178 -1589.6353 0 583900 -1589.6353 -1589.6353 -0.0001462463 -0.0010818221 -0.0015166274 0.0021597105 -1589.6353 0 584000 -1589.6353 -1589.6353 -2.928366e-07 6.3608203e-07 -1.5242786e-06 9.6867598e-09 -1589.6353 0 584100 -1589.6353 -1589.6353 1.0860715e-06 9.7086462e-07 1.2952499e-06 9.9209996e-07 -1589.6353 0 584129 -1589.6353 -1589.6353 4.750782e-07 4.4110284e-07 3.7347779e-07 6.1065396e-07 -1589.6353 0 Loop time of 4.90446 on 1 procs for 1408 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 = -1589.56681358 -1589.63528555 -1589.63528555 Force two-norm initial, final = 11.9946 9.73016e-10 Force max component initial, final = 11.5142 7.02581e-10 Final line search alpha, max atom move = 1 7.02581e-10 Iterations, force evaluations = 1408 2816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7886 | 3.7886 | 3.7886 | 0.0 | 77.25 Neigh | 0.51192 | 0.51192 | 0.51192 | 0.0 | 10.44 Comm | 0.18927 | 0.18927 | 0.18927 | 0.0 | 3.86 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.01 Modify | 0.0018091 | 0.0018091 | 0.0018091 | 0.0 | 0.04 Other | | 0.4125 | | | 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: 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 = 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 : 584129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584129 -1590.1994 -1590.1994 -2420.2112 -128.78422 -58.928996 -7072.9204 -1590.1994 0 584200 -1590.2324 -1590.2324 324.21993 301.45113 202.3617 468.84695 -1590.2324 0 584300 -1590.2332 -1590.2332 19.581151 11.992366 31.418305 15.332783 -1590.2332 0 584400 -1590.2333 -1590.2333 2.9797448 1.1037523 1.258627 6.5768552 -1590.2333 0 584500 -1590.2333 -1590.2333 -2.654819 -9.9513692 -3.5899813 5.5768935 -1590.2333 0 584594 -1590.2333 -1590.2333 0.34966789 0.98116856 -0.21112391 0.278959 -1590.2333 0 Loop time of 2.06353 on 1 procs for 465 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 = -1590.19942935 -1590.23326745 -1590.23326745 Force two-norm initial, final = 8.47842 0.00123315 Force max component initial, final = 8.13392 0.00112797 Final line search alpha, max atom move = 1 0.00112797 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2414 | 1.2414 | 1.2414 | 0.0 | 60.16 Neigh | 0.54981 | 0.54981 | 0.54981 | 0.0 | 26.64 Comm | 0.12865 | 0.12865 | 0.12865 | 0.0 | 6.23 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.03 Other | | 0.143 | | | 6.93 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: 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 = 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 : 584594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584594 -1590.4533 -1590.4533 -960.66098 -550.52555 377.43808 -2708.8955 -1590.4533 0 584600 -1590.4566 -1590.4566 -204.8784 -275.42167 -201.46139 -137.75213 -1590.4566 0 584700 -1590.4581 -1590.4581 -39.733171 9.7726079 -54.884642 -74.08748 -1590.4581 0 584800 -1590.4581 -1590.4581 0.73096814 0.46758495 1.2920165 0.43330296 -1590.4581 0 584900 -1590.4581 -1590.4581 -1.1218541 0.76410808 -3.9227623 -0.20690806 -1590.4581 0 585000 -1590.4581 -1590.4581 -0.59204053 -0.68787174 -0.90374776 -0.18450207 -1590.4581 0 585100 -1590.4581 -1590.4581 0.056588692 0.18594996 -0.22912975 0.21294587 -1590.4581 0 585200 -1590.4581 -1590.4581 -0.0012674346 -0.12355265 0.089003557 0.030746793 -1590.4581 0 585300 -1590.4581 -1590.4581 -0.14969055 -0.11944748 -0.090820279 -0.2388039 -1590.4581 0 585400 -1590.4581 -1590.4581 -0.0026776458 0.0086157891 -0.014254454 -0.0023942727 -1590.4581 0 585500 -1590.4581 -1590.4581 -5.5038676e-05 -0.0004857593 -0.00027815417 0.00059879744 -1590.4581 0 585600 -1590.4581 -1590.4581 -1.725237e-05 -0.00012137347 8.9333258e-06 6.0683037e-05 -1590.4581 0 585700 -1590.4581 -1590.4581 -6.0583334e-07 -4.7339371e-07 -5.8146016e-07 -7.6264616e-07 -1590.4581 0 585768 -1590.4581 -1590.4581 -7.870595e-08 -9.8488728e-08 -9.4179535e-08 -4.3449586e-08 -1590.4581 0 Loop time of 3.46586 on 1 procs for 1174 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 = -1590.45334178 -1590.45814867 -1590.45814867 Force two-norm initial, final = 3.33736 2.17338e-10 Force max component initial, final = 3.11445 1.13223e-10 Final line search alpha, max atom move = 1 1.13223e-10 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6781 | 2.6781 | 2.6781 | 0.0 | 77.27 Neigh | 0.32526 | 0.32526 | 0.32526 | 0.0 | 9.38 Comm | 0.12302 | 0.12302 | 0.12302 | 0.0 | 3.55 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.01 Modify | 0.0014391 | 0.0014391 | 0.0014391 | 0.0 | 0.04 Other | | 0.3377 | | | 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: 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 = 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 : 585768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585768 -1590.2662 -1590.2662 759.61441 -958.1992 873.20177 2363.8407 -1590.2662 0 585800 -1590.2696 -1590.2696 -71.576525 173.55585 -205.29305 -182.99237 -1590.2696 0 585900 -1590.2699 -1590.2699 -7.5612073 -12.970325 -4.8063415 -4.9069555 -1590.2699 0 586000 -1590.2699 -1590.2699 1.729867 3.4526256 1.5765684 0.16040693 -1590.2699 0 586100 -1590.2699 -1590.2699 -0.8883733 -0.65378681 0.71883777 -2.7301709 -1590.2699 0 586200 -1590.2699 -1590.2699 -0.014127747 1.5290207 1.4860735 -3.0574775 -1590.2699 0 586300 -1590.2699 -1590.2699 0.026751226 0.026684314 0.069748392 -0.016179027 -1590.2699 0 586400 -1590.2699 -1590.2699 0.0037456505 -0.025553166 0.050766066 -0.013975948 -1590.2699 0 586423 -1590.2699 -1590.2699 -0.0099990298 0.0056120028 -0.013574421 -0.022034671 -1590.2699 0 Loop time of 2.30149 on 1 procs for 655 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 = -1590.26622434 -1590.26989259 -1590.26989259 Force two-norm initial, final = 3.20454 3.26574e-05 Force max component initial, final = 2.71747 2.53304e-05 Final line search alpha, max atom move = 1 2.53304e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6474 | 1.6474 | 1.6474 | 0.0 | 71.58 Neigh | 0.36149 | 0.36149 | 0.36149 | 0.0 | 15.71 Comm | 0.066535 | 0.066535 | 0.066535 | 0.0 | 2.89 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.04 Other | | 0.225 | | | 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: 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 = 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 : 586423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586423 -1589.7099 -1589.7099 2336.6341 -1263.8809 1319.9481 6953.835 -1589.7099 0 586500 -1589.7383 -1589.7383 -16.107435 -191.11281 105.07931 37.711194 -1589.7383 0 586600 -1589.739 -1589.739 -3.8307279 -4.460128 -1.1124231 -5.9196325 -1589.739 0 586700 -1589.739 -1589.739 -45.033448 -8.8584577 -91.210926 -35.03096 -1589.739 0 586800 -1589.739 -1589.739 -1.7767778 -2.6731839 0.10861866 -2.7657681 -1589.739 0 586900 -1589.739 -1589.739 0.83827257 2.4730222 -0.26547857 0.30727404 -1589.739 0 587000 -1589.739 -1589.739 -0.13602214 -1.2939007 1.1430628 -0.25722843 -1589.739 0 587032 -1589.739 -1589.739 -0.0022969221 -0.0049671478 -0.13344568 0.13152206 -1589.739 0 Loop time of 2.14062 on 1 procs for 609 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 = -1589.70988213 -1589.73896813 -1589.73896813 Force two-norm initial, final = 8.60118 0.000351463 Force max component initial, final = 7.99475 0.000153442 Final line search alpha, max atom move = 1 0.000153442 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5152 | 1.5152 | 1.5152 | 0.0 | 70.78 Neigh | 0.34782 | 0.34782 | 0.34782 | 0.0 | 16.25 Comm | 0.078418 | 0.078418 | 0.078418 | 0.0 | 3.66 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.03 Other | | 0.1983 | | | 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: 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 = 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 : 587032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587032 -1588.9383 -1588.9383 3466.5834 -1341.5497 1513.1152 10228.185 -1588.9383 0 587100 -1588.9953 -1588.9953 50.42599 307.97026 537.4161 -694.10839 -1588.9953 0 587200 -1588.9968 -1588.9968 2.3128478 16.196254 -2.8383112 -6.4193991 -1588.9968 0 587300 -1588.9968 -1588.9968 -2.9958674 30.062227 -40.883887 1.8340576 -1588.9968 0 587400 -1588.9968 -1588.9968 0.25920654 -2.6362011 2.0283625 1.3854583 -1588.9968 0 587500 -1588.9968 -1588.9968 -0.39025315 -0.3989802 -0.71472753 -0.057051729 -1588.9968 0 587541 -1588.9968 -1588.9968 0.072458609 0.107938 0.13696869 -0.027530867 -1588.9968 0 Loop time of 2.11207 on 1 procs for 509 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 = -1588.93830993 -1588.99683663 -1588.99683663 Force two-norm initial, final = 12.4658 0.000346079 Force max component initial, final = 11.7619 0.000157546 Final line search alpha, max atom move = 1 0.000157546 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4796 | 1.4796 | 1.4796 | 0.0 | 70.05 Neigh | 0.39266 | 0.39266 | 0.39266 | 0.0 | 18.59 Comm | 0.051928 | 0.051928 | 0.051928 | 0.0 | 2.46 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.03 Other | | 0.1871 | | | 8.86 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: 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 = 183 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 : 587541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587541 -1588.1021 -1588.1021 3810.6666 -1529.4587 1531.9678 11429.491 -1588.1021 0 587600 -1588.1727 -1588.1727 6.7017076 30.053658 61.758502 -71.707037 -1588.1727 0 587700 -1588.1745 -1588.1745 -16.262573 -17.499584 -31.441973 0.15383887 -1588.1745 0 587800 -1588.1745 -1588.1745 -6.7185703 -34.004227 56.339661 -42.491145 -1588.1745 0 587900 -1588.1745 -1588.1745 0.021859946 -1.355019 1.2616907 0.15890809 -1588.1745 0 588000 -1588.1745 -1588.1745 2.0705687 3.9248922 0.66890531 1.6179087 -1588.1745 0 588100 -1588.1745 -1588.1745 -1.347081 -3.202237 0.77459565 -1.6136016 -1588.1745 0 588200 -1588.1745 -1588.1745 -0.12024266 -0.14248667 -0.48062122 0.26237991 -1588.1745 0 588242 -1588.1745 -1588.1745 -0.036006257 0.10653575 -0.2185719 0.0040173811 -1588.1745 0 Loop time of 2.85735 on 1 procs for 701 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 = -1588.10207536 -1588.17453218 -1588.17453218 Force two-norm initial, final = 13.9196 0.000301096 Force max component initial, final = 13.1477 0.000251506 Final line search alpha, max atom move = 1 0.000251506 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9402 | 1.9402 | 1.9402 | 0.0 | 67.90 Neigh | 0.48021 | 0.48021 | 0.48021 | 0.0 | 16.81 Comm | 0.16974 | 0.16974 | 0.16974 | 0.0 | 5.94 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.03 Other | | 0.2661 | | | 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: 59623 ave 59623 max 59623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59623 Ave neighs/atom = 513.991 Neighbor list builds = 241 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588242 -1587.2962 -1587.2962 3816.9019 -1430.723 1430.2272 11451.202 -1587.2962 0 588300 -1587.3654 -1587.3654 -829.01996 -1113.0818 -1348.0086 -25.969468 -1587.3654 0 588400 -1587.3675 -1587.3675 -115.83628 -39.022166 -75.828917 -232.65776 -1587.3675 0 588500 -1587.3677 -1587.3677 -4.5199745 -1.7621464 -8.6946336 -3.1031435 -1587.3677 0 588600 -1587.3677 -1587.3677 4.4511456 2.0478825 3.2258059 8.0797485 -1587.3677 0 588700 -1587.3677 -1587.3677 9.3329451 11.869089 8.6061504 7.523596 -1587.3677 0 588800 -1587.3677 -1587.3677 -0.017607572 -0.044739107 -0.037536051 0.029452442 -1587.3677 0 588900 -1587.3677 -1587.3677 0.00028901844 0.0022221379 -0.0018683662 0.00051328366 -1587.3677 0 588979 -1587.3677 -1587.3677 3.9753738e-06 -0.00019282168 0.00024454129 -3.9793487e-05 -1587.3677 0 Loop time of 2.83501 on 1 procs for 737 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 = -1587.29616799 -1587.36771536 -1587.36771536 Force two-norm initial, final = 13.9083 3.62347e-07 Force max component initial, final = 13.1777 2.81503e-07 Final line search alpha, max atom move = 1 2.81503e-07 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9638 | 1.9638 | 1.9638 | 0.0 | 69.27 Neigh | 0.5184 | 0.5184 | 0.5184 | 0.0 | 18.29 Comm | 0.11802 | 0.11802 | 0.11802 | 0.0 | 4.16 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.04 Other | | 0.2336 | | | 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: 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 = 205 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 : 588979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588979 -1586.5757 -1586.5757 3504.2404 -1289.5724 1253.69 10548.604 -1586.5757 0 589000 -1586.6301 -1586.6301 256.89242 -252.59976 563.89498 459.38205 -1586.6301 0 589100 -1586.6355 -1586.6355 -191.66258 -120.46592 -209.88767 -244.63414 -1586.6355 0 589200 -1586.6356 -1586.6356 15.425649 -1.4391551 26.194198 21.521904 -1586.6356 0 589300 -1586.6356 -1586.6356 -10.832722 -9.6503483 -7.8921434 -14.955674 -1586.6356 0 589400 -1586.6356 -1586.6356 1.4464683 1.6832318 1.9499381 0.70623489 -1586.6356 0 589500 -1586.6356 -1586.6356 -0.017311171 0.023545888 0.038187803 -0.1136672 -1586.6356 0 589600 -1586.6356 -1586.6356 -0.0001104011 -0.00023366966 -0.0001841753 8.6641657e-05 -1586.6356 0 589700 -1586.6356 -1586.6356 1.2306927e-07 -2.3962234e-06 2.8401712e-06 -7.4739993e-08 -1586.6356 0 589717 -1586.6356 -1586.6356 -7.3213167e-07 4.1628037e-07 -7.5385659e-08 -2.5372897e-06 -1586.6356 0 Loop time of 2.89664 on 1 procs for 738 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 = -1586.57574553 -1586.63562176 -1586.63562176 Force two-norm initial, final = 12.7926 4.37576e-09 Force max component initial, final = 12.1438 2.92088e-09 Final line search alpha, max atom move = 1 2.92088e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9746 | 1.9746 | 1.9746 | 0.0 | 68.17 Neigh | 0.50528 | 0.50528 | 0.50528 | 0.0 | 17.44 Comm | 0.16888 | 0.16888 | 0.16888 | 0.0 | 5.83 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.04 Other | | 0.2466 | | | 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: 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 = 207 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 : 589717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589717 -1585.964 -1585.964 3015.8054 -1099.225 1035.8979 9110.7435 -1585.964 0 589800 -1586.0081 -1586.0081 -24.149073 81.776272 -68.281511 -85.941981 -1586.0081 0 589900 -1586.0086 -1586.0086 6.6819103 7.4152334 17.787686 -5.1571887 -1586.0086 0 590000 -1586.0086 -1586.0086 -1.9573114 -2.1202223 -0.75943699 -2.9922751 -1586.0086 0 590100 -1586.0086 -1586.0086 -0.92475326 0.4101218 1.258064 -4.4424456 -1586.0086 0 590200 -1586.0086 -1586.0086 -0.14537952 -0.13612357 0.84561378 -1.1456288 -1586.0086 0 590300 -1586.0086 -1586.0086 0.0017341476 -0.065033642 0.020134613 0.050101473 -1586.0086 0 590308 -1586.0086 -1586.0086 0.0028431725 0.0020093216 0.0032848181 0.0032353779 -1586.0086 0 Loop time of 2.48229 on 1 procs for 591 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 = -1585.96396512 -1586.00860387 -1586.00860387 Force two-norm initial, final = 11.036 1.27508e-05 Force max component initial, final = 10.4923 3.78402e-06 Final line search alpha, max atom move = 1 3.78402e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6326 | 1.6326 | 1.6326 | 0.0 | 65.77 Neigh | 0.43233 | 0.43233 | 0.43233 | 0.0 | 17.42 Comm | 0.13569 | 0.13569 | 0.13569 | 0.0 | 5.47 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.03 Other | | 0.2808 | | | 11.31 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: 59575 ave 59575 max 59575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59575 Ave neighs/atom = 513.578 Neighbor list builds = 227 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590308 -1585.4723 -1585.4723 2435.1974 -897.81127 823.67645 7379.7269 -1585.4723 0 590400 -1585.5015 -1585.5015 -45.138117 116.58706 -44.012067 -207.98935 -1585.5015 0 590500 -1585.5018 -1585.5018 9.1809677 -35.288474 -1.4008366 64.232213 -1585.5018 0 590600 -1585.5018 -1585.5018 2.7739965 10.947297 -0.30685317 -2.3184548 -1585.5018 0 590700 -1585.5018 -1585.5018 -0.56262332 -0.64880857 -0.54845115 -0.49061024 -1585.5018 0 590800 -1585.5018 -1585.5018 -0.47129848 -0.58272034 -0.67110129 -0.1600738 -1585.5018 0 590900 -1585.5018 -1585.5018 0.020744661 0.013721562 0.069050498 -0.020538077 -1585.5018 0 591000 -1585.5018 -1585.5018 0.0027867273 0.022358449 -0.015792427 0.0017941591 -1585.5018 0 591100 -1585.5018 -1585.5018 5.8222313e-07 -7.3568427e-05 0.00013850349 -6.3188393e-05 -1585.5018 0 591200 -1585.5018 -1585.5018 5.1140378e-07 -9.1931735e-07 2.2020668e-06 2.5146191e-07 -1585.5018 0 591202 -1585.5018 -1585.5018 3.6200767e-08 1.8187571e-07 8.2568369e-08 -1.5584177e-07 -1585.5018 0 Loop time of 2.74541 on 1 procs for 894 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 = -1585.47229541 -1585.50181958 -1585.50181958 Force two-norm initial, final = 8.93647 4.35667e-10 Force max component initial, final = 8.50155 2.09588e-10 Final line search alpha, max atom move = 1 2.09588e-10 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0522 | 2.0522 | 2.0522 | 0.0 | 74.75 Neigh | 0.36097 | 0.36097 | 0.36097 | 0.0 | 13.15 Comm | 0.10113 | 0.10113 | 0.10113 | 0.0 | 3.68 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.01 Modify | 0.016387 | 0.016387 | 0.016387 | 0.0 | 0.60 Other | | 0.2145 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 591202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591202 -1585.1034 -1585.1034 1815.1552 -701.50713 603.03442 5543.9383 -1585.1034 0 591300 -1585.1198 -1585.1198 -274.15894 -231.60591 -58.988135 -531.88276 -1585.1198 0 591400 -1585.1202 -1585.1202 -5.1714848 3.0764652 5.385423 -23.976343 -1585.1202 0 591500 -1585.1202 -1585.1202 0.021310561 -0.52254907 -0.5239043 1.1103851 -1585.1202 0 591600 -1585.1202 -1585.1202 -0.091964066 -0.20482581 0.34967039 -0.42073677 -1585.1202 0 591700 -1585.1202 -1585.1202 0.070352794 0.12518449 0.34382536 -0.25795147 -1585.1202 0 591800 -1585.1202 -1585.1202 0.060882455 -0.06721291 -0.17680621 0.42666648 -1585.1202 0 591866 -1585.1202 -1585.1202 0.11098269 0.055454968 0.25644917 0.021043946 -1585.1202 0 Loop time of 2.50073 on 1 procs for 664 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 = -1585.10335768 -1585.12019168 -1585.12019168 Force two-norm initial, final = 6.71367 0.000340613 Force max component initial, final = 6.38841 0.000295568 Final line search alpha, max atom move = 1 0.000295568 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8506 | 1.8506 | 1.8506 | 0.0 | 74.00 Neigh | 0.37871 | 0.37871 | 0.37871 | 0.0 | 15.14 Comm | 0.063334 | 0.063334 | 0.063334 | 0.0 | 2.53 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.04 Other | | 0.207 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 591866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591866 -1584.8587 -1584.8587 1245.6002 -509.65574 424.21997 3822.2364 -1584.8587 0 591900 -1584.8658 -1584.8658 -181.05131 -169.2005 -365.97034 -7.9831048 -1584.8658 0 592000 -1584.8664 -1584.8664 8.7698075 35.179958 -47.927347 39.056812 -1584.8664 0 592100 -1584.8664 -1584.8664 0.7960377 13.116214 2.4462112 -13.174312 -1584.8664 0 592200 -1584.8664 -1584.8664 -1.9406897 -4.0199677 -2.5150809 0.71297943 -1584.8664 0 592300 -1584.8664 -1584.8664 -0.1751992 -0.11026777 0.022141916 -0.43747175 -1584.8664 0 592400 -1584.8664 -1584.8664 -0.21402526 -0.44689755 -0.1476039 -0.047574334 -1584.8664 0 592459 -1584.8664 -1584.8664 0.32812304 0.60812572 0.13302301 0.2432204 -1584.8664 0 Loop time of 1.89487 on 1 procs for 593 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 = -1584.85871415 -1584.86639106 -1584.86639106 Force two-norm initial, final = 4.62164 0.000943477 Force max component initial, final = 4.40536 0.000701017 Final line search alpha, max atom move = 1 0.000701017 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2891 | 1.2891 | 1.2891 | 0.0 | 68.03 Neigh | 0.36299 | 0.36299 | 0.36299 | 0.0 | 19.16 Comm | 0.09263 | 0.09263 | 0.09263 | 0.0 | 4.89 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.04 Other | | 0.1493 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 592459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592459 -1584.7379 -1584.7379 617.70116 -158.91746 171.64009 1840.3808 -1584.7379 0 592500 -1584.7396 -1584.7396 -199.3802 -33.219834 -217.20073 -347.72004 -1584.7396 0 592600 -1584.7398 -1584.7398 1.1861766 -0.93044224 3.2696687 1.2193035 -1584.7398 0 592700 -1584.7398 -1584.7398 1.1269223 1.236086 2.5249651 -0.38028413 -1584.7398 0 592800 -1584.7398 -1584.7398 0.46821199 0.39595888 1.0156409 -0.0069638554 -1584.7398 0 592900 -1584.7398 -1584.7398 0.097055922 0.39736499 0.47959897 -0.58579619 -1584.7398 0 593000 -1584.7398 -1584.7398 -0.02836029 -0.059398796 0.015018845 -0.040700919 -1584.7398 0 593011 -1584.7398 -1584.7398 0.017982513 0.049657809 0.022933544 -0.018643814 -1584.7398 0 Loop time of 1.81764 on 1 procs for 552 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 = -1584.73785243 -1584.73976567 -1584.73976567 Force two-norm initial, final = 2.21558 7.59421e-05 Force max component initial, final = 2.12146 5.72464e-05 Final line search alpha, max atom move = 1 5.72464e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3937 | 1.3937 | 1.3937 | 0.0 | 76.68 Neigh | 0.18847 | 0.18847 | 0.18847 | 0.0 | 10.37 Comm | 0.042054 | 0.042054 | 0.042054 | 0.0 | 2.31 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.04 Other | | 0.1925 | | | 10.59 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: 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 = 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 : 593011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593011 -1584.7396 -1584.7396 -51.971083 -42.2316 -62.169193 -51.512456 -1584.7396 0 593100 -1584.7396 -1584.7396 -0.34605212 -0.74255046 0.03735286 -0.33295876 -1584.7396 0 593200 -1584.7396 -1584.7396 -0.020022333 -0.17939376 0.31211415 -0.1927874 -1584.7396 0 593257 -1584.7396 -1584.7396 -0.028989326 0.0069625063 -0.052399163 -0.04153132 -1584.7396 0 Loop time of 0.784835 on 1 procs for 246 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 = -1584.73958952 -1584.73959005 -1584.73959005 Force two-norm initial, final = 0.10513 8.67786e-05 Force max component initial, final = 0.0716695 6.04063e-05 Final line search alpha, max atom move = 1 6.04063e-05 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65709 | 0.65709 | 0.65709 | 0.0 | 83.72 Neigh | 0.016027 | 0.016027 | 0.016027 | 0.0 | 2.04 Comm | 0.014959 | 0.014959 | 0.014959 | 0.0 | 1.91 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.04 Other | | 0.09637 | | | 12.28 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: 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 = 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 : 593257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593257 -1584.8646 -1584.8646 -584.24166 258.47572 -221.42557 -1789.7751 -1584.8646 0 593300 -1584.8663 -1584.8663 -30.67004 -180.16782 -104.09053 192.24824 -1584.8663 0 593400 -1584.8664 -1584.8664 4.7248093 -0.34181898 3.4275255 11.088721 -1584.8664 0 593500 -1584.8664 -1584.8664 -0.38404568 -1.4010607 -0.99153588 1.2404596 -1584.8664 0 593600 -1584.8664 -1584.8664 -0.037039836 0.30451594 -0.93901954 0.52338409 -1584.8664 0 593675 -1584.8664 -1584.8664 -0.029408956 0.02081872 -0.10525397 -0.0037916163 -1584.8664 0 Loop time of 1.15557 on 1 procs for 418 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 = -1584.86461122 -1584.86642427 -1584.86642427 Force two-norm initial, final = 2.17184 0.00012676 Force max component initial, final = 2.06327 0.00012133 Final line search alpha, max atom move = 1 0.00012133 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72503 | 0.72503 | 0.72503 | 0.0 | 62.74 Neigh | 0.25727 | 0.25727 | 0.25727 | 0.0 | 22.26 Comm | 0.06542 | 0.06542 | 0.06542 | 0.0 | 5.66 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.05 Other | | 0.1071 | | | 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: 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 = 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 : 593675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593675 -1585.1129 -1585.1129 -1166.1878 459.62042 -381.19106 -3576.9928 -1585.1129 0 593700 -1585.1194 -1585.1194 -341.17642 -574.27102 -353.17201 -96.086222 -1585.1194 0 593800 -1585.1202 -1585.1202 -10.353953 -27.455985 -45.136792 41.53092 -1585.1202 0 593900 -1585.1202 -1585.1202 -0.54477127 -1.7995478 -0.10401429 0.26924833 -1585.1202 0 594000 -1585.1202 -1585.1202 -0.04684322 -0.01714861 -0.06543867 -0.05794238 -1585.1202 0 594100 -1585.1202 -1585.1202 -3.0094374e-05 -0.00043377466 0.00046069576 -0.00011720422 -1585.1202 0 594136 -1585.1202 -1585.1202 -7.028304e-06 -0.00042792039 0.0004251931 -1.8357619e-05 -1585.1202 0 Loop time of 1.10421 on 1 procs for 461 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 = -1585.11293871 -1585.12019115 -1585.12019115 Force two-norm initial, final = 4.32157 7.70741e-07 Force max component initial, final = 4.12329 4.93196e-07 Final line search alpha, max atom move = 1 4.93196e-07 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70557 | 0.70557 | 0.70557 | 0.0 | 63.90 Neigh | 0.24477 | 0.24477 | 0.24477 | 0.0 | 22.17 Comm | 0.039448 | 0.039448 | 0.039448 | 0.0 | 3.57 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.06 Other | | 0.1136 | | | 10.28 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: 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 = 148 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 : 594136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594136 -1585.485 -1585.485 -1672.6155 634.10969 -546.22857 -5105.7277 -1585.485 0 594200 -1585.5004 -1585.5004 -22.972574 -18.84594 -32.597906 -17.473877 -1585.5004 0 594300 -1585.5008 -1585.5008 -35.448891 -48.537806 -58.481552 0.67268526 -1585.5008 0 594400 -1585.5008 -1585.5008 -1.3769748 -1.1586887 -1.1982552 -1.7739804 -1585.5008 0 594500 -1585.5008 -1585.5008 -0.035301929 -0.033363916 0.021634557 -0.094176428 -1585.5008 0 594600 -1585.5008 -1585.5008 0.0044850048 -0.0015641507 -0.01844447 0.033463636 -1585.5008 0 594700 -1585.5008 -1585.5008 0.0014077977 0.0055344471 0.0031523443 -0.0044633984 -1585.5008 0 594800 -1585.5008 -1585.5008 -0.0002556664 -0.0001595351 -0.00029381679 -0.00031364731 -1585.5008 0 594863 -1585.5008 -1585.5008 2.0838289e-05 3.2965493e-06 5.3306201e-06 5.3887699e-05 -1585.5008 0 Loop time of 2.22937 on 1 procs for 727 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 = -1585.48502617 -1585.50081769 -1585.50081769 Force two-norm initial, final = 6.17879 6.92009e-08 Force max component initial, final = 5.88467 6.21094e-08 Final line search alpha, max atom move = 1 6.21094e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6537 | 1.6537 | 1.6537 | 0.0 | 74.18 Neigh | 0.25193 | 0.25193 | 0.25193 | 0.0 | 11.30 Comm | 0.080558 | 0.080558 | 0.080558 | 0.0 | 3.61 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.04 Other | | 0.242 | | | 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: 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 = 188 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 : 594863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594863 -1585.9795 -1585.9795 -2217.2716 748.92888 -742.70436 -6658.0393 -1585.9795 0 594900 -1586.005 -1586.005 113.92134 -364.41657 -107.38275 813.56334 -1586.005 0 595000 -1586.0069 -1586.0069 50.951352 23.868192 82.907712 46.078153 -1586.0069 0 595100 -1586.0069 -1586.0069 -2.4327059 3.1466963 -3.5436183 -6.9011955 -1586.0069 0 595200 -1586.0069 -1586.0069 -0.74985722 -1.630883 -1.7249817 1.106293 -1586.0069 0 595300 -1586.0069 -1586.0069 -0.095021844 -0.20040663 0.30375843 -0.38841733 -1586.0069 0 595400 -1586.0069 -1586.0069 0.020045058 0.0067798557 -0.038286666 0.091641985 -1586.0069 0 595500 -1586.0069 -1586.0069 0.039988656 -0.018275721 0.026980939 0.11126075 -1586.0069 0 595600 -1586.0069 -1586.0069 0.0014406309 0.010118471 0.01745847 -0.023255048 -1586.0069 0 595700 -1586.0069 -1586.0069 2.7819155e-05 -5.3044418e-05 -1.5906748e-05 0.00015240863 -1586.0069 0 595768 -1586.0069 -1586.0069 1.0680906e-06 3.3469313e-07 2.3859302e-06 4.8364836e-07 -1586.0069 0 Loop time of 2.91937 on 1 procs for 905 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 = -1585.9795412 -1586.00692331 -1586.00692331 Force two-norm initial, final = 8.05148 4.03213e-09 Force max component initial, final = 7.67224 2.7487e-09 Final line search alpha, max atom move = 1 2.7487e-09 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1823 | 2.1823 | 2.1823 | 0.0 | 74.75 Neigh | 0.35525 | 0.35525 | 0.35525 | 0.0 | 12.17 Comm | 0.091856 | 0.091856 | 0.091856 | 0.0 | 3.15 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.04 Other | | 0.2886 | | | 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: 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 = 184 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595768 -1586.5928 -1586.5928 -2606.067 1000.1905 -847.29623 -7971.0951 -1586.5928 0 595800 -1586.6303 -1586.6303 -586.35453 -244.75306 -896.44605 -617.86448 -1586.6303 0 595900 -1586.6333 -1586.6333 12.070562 231.79367 -103.39837 -92.18361 -1586.6333 0 596000 -1586.6333 -1586.6333 6.854436 -12.824048 2.5501485 30.837208 -1586.6333 0 596100 -1586.6333 -1586.6333 2.1068025 0.70901962 7.2321015 -1.6207137 -1586.6333 0 596200 -1586.6333 -1586.6333 0.15279198 0.72602137 -0.29262569 0.024980265 -1586.6333 0 596300 -1586.6333 -1586.6333 0.094225875 0.15630795 0.025057594 0.10131208 -1586.6333 0 596400 -1586.6333 -1586.6333 -0.016989997 -0.12381105 -0.0037073378 0.076548394 -1586.6333 0 596500 -1586.6333 -1586.6333 -0.0011814811 0.02908094 -0.035858335 0.0032329523 -1586.6333 0 596600 -1586.6333 -1586.6333 -0.000435044 0.0022331086 -0.0010161288 -0.0025221117 -1586.6333 0 596700 -1586.6333 -1586.6333 4.881429e-07 -1.7854622e-06 1.5943687e-05 -1.2693796e-05 -1586.6333 0 596800 -1586.6333 -1586.6333 -1.2432139e-08 4.3834773e-07 -5.7799307e-07 1.0234893e-07 -1586.6333 0 596900 -1586.6333 -1586.6333 -8.5785749e-08 -8.3894862e-08 -1.073121e-07 -6.6150289e-08 -1586.6333 0 596933 -1586.6333 -1586.6333 -6.7877486e-09 1.1603343e-08 8.5587204e-09 -4.0525309e-08 -1586.6333 0 Loop time of 3.1985 on 1 procs for 1165 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 = -1586.59282317 -1586.63334088 -1586.63334088 Force two-norm initial, final = 9.65485 7.83652e-11 Force max component initial, final = 9.18282 4.66869e-11 Final line search alpha, max atom move = 1 4.66869e-11 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2976 | 2.2976 | 2.2976 | 0.0 | 71.83 Neigh | 0.43163 | 0.43163 | 0.43163 | 0.0 | 13.49 Comm | 0.15084 | 0.15084 | 0.15084 | 0.0 | 4.72 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.01 Modify | 0.0014429 | 0.0014429 | 0.0014429 | 0.0 | 0.05 Other | | 0.3167 | | | 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: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 198 Dangerous builds = 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 : 596933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596933 -1587.3112 -1587.3112 -3015.3152 1104.7017 -1023.7507 -9126.8965 -1587.3112 0 597000 -1587.3637 -1587.3637 -129.81445 -287.38733 -9.0115839 -93.044427 -1587.3637 0 597100 -1587.3651 -1587.3651 239.89688 395.15388 -17.769495 342.30624 -1587.3651 0 597200 -1587.3652 -1587.3652 -0.62912012 6.7409561 3.0350963 -11.663413 -1587.3652 0 597300 -1587.3652 -1587.3652 11.045773 1.3372745 16.474378 15.325668 -1587.3652 0 597400 -1587.3652 -1587.3652 -0.48995241 -1.5338144 2.11403 -2.0500728 -1587.3652 0 597500 -1587.3652 -1587.3652 -0.072810405 -0.11933967 -0.1132798 0.014188258 -1587.3652 0 597588 -1587.3652 -1587.3652 -0.084408846 -0.12457276 0.050475293 -0.17912907 -1587.3652 0 Loop time of 1.32265 on 1 procs for 655 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 = -1587.31123035 -1587.36520808 -1587.36520808 Force two-norm initial, final = 11.0559 0.000285646 Force max component initial, final = 10.511 0.000206301 Final line search alpha, max atom move = 1 0.000206301 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96649 | 0.96649 | 0.96649 | 0.0 | 73.07 Neigh | 0.20388 | 0.20388 | 0.20388 | 0.0 | 15.41 Comm | 0.048246 | 0.048246 | 0.048246 | 0.0 | 3.65 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.05 Other | | 0.1032 | | | 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: 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 = 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 : 597588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597588 -1588.1075 -1588.1075 -3334.4157 1152.6465 -1202.0748 -9953.819 -1588.1075 0 597600 -1588.1595 -1588.1595 -370.45263 -458.07902 -528.23057 -125.0483 -1588.1595 0 597700 -1588.1717 -1588.1717 16.400851 -205.04598 7.098101 247.15043 -1588.1717 0 597800 -1588.1719 -1588.1719 -9.7652349 -21.387064 -5.3838566 -2.5247843 -1588.1719 0 597900 -1588.1719 -1588.1719 -2.0447007 -1.5929469 -1.9501646 -2.5909906 -1588.1719 0 598000 -1588.1719 -1588.1719 -1.1634231 0.70313722 -1.1770719 -3.0163345 -1588.1719 0 598100 -1588.1719 -1588.1719 -0.17366542 0.66666495 -0.93479835 -0.25286286 -1588.1719 0 598200 -1588.1719 -1588.1719 1.119575 1.5979726 0.14248975 1.6182628 -1588.1719 0 598300 -1588.1719 -1588.1719 -0.41258396 -0.72000137 -0.20755183 -0.31019869 -1588.1719 0 598400 -1588.1719 -1588.1719 -0.0074251745 -0.061684282 -0.22491752 0.26432627 -1588.1719 0 598433 -1588.1719 -1588.1719 -0.13559864 -0.062262553 -0.24914134 -0.095392035 -1588.1719 0 Loop time of 3.11435 on 1 procs for 845 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 = -1588.10746127 -1588.17191727 -1588.17191727 Force two-norm initial, final = 12.056 0.00032862 Force max component initial, final = 11.4591 0.000286724 Final line search alpha, max atom move = 1 0.000286724 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2739 | 2.2739 | 2.2739 | 0.0 | 73.02 Neigh | 0.42043 | 0.42043 | 0.42043 | 0.0 | 13.50 Comm | 0.10563 | 0.10563 | 0.10563 | 0.0 | 3.39 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0011516 | 0.0011516 | 0.0011516 | 0.0 | 0.04 Other | | 0.3129 | | | 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: 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 = 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 : 598433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598433 -1588.9297 -1588.9297 -3318.087 1209.1281 -1292.551 -9870.838 -1588.9297 0 598500 -1588.994 -1588.994 -130.52627 232.2408 -323.25056 -300.56906 -1588.994 0 598600 -1588.9951 -1588.9951 -0.53288491 -2.6967321 -1.585233 2.6833104 -1588.9951 0 598700 -1588.9951 -1588.9951 -10.613701 -3.1492838 -14.200964 -14.490856 -1588.9951 0 598800 -1588.9951 -1588.9951 2.0767261 7.6147036 -3.2245328 1.8400075 -1588.9951 0 598900 -1588.9951 -1588.9951 -0.24137939 -0.30637858 -0.38300289 -0.034756714 -1588.9951 0 599000 -1588.9951 -1588.9951 -0.030701996 -0.053984487 0.00077268375 -0.038894184 -1588.9951 0 599092 -1588.9951 -1588.9951 -0.0044651497 -0.002569473 -0.0049653639 -0.0058606123 -1588.9951 0 Loop time of 2.67569 on 1 procs for 659 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 = -1588.92973517 -1588.99514081 -1588.99514081 Force two-norm initial, final = 11.9918 9.5612e-06 Force max component initial, final = 11.3591 6.74468e-06 Final line search alpha, max atom move = 1 6.74468e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.816 | 1.816 | 1.816 | 0.0 | 67.87 Neigh | 0.51325 | 0.51325 | 0.51325 | 0.0 | 19.18 Comm | 0.16749 | 0.16749 | 0.16749 | 0.0 | 6.26 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.03 Other | | 0.1779 | | | 6.65 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: 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 = 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 : 599092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599092 -1589.6855 -1589.6855 -3009.7956 1165.8799 -1331.9617 -8863.305 -1589.6855 0 599100 -1589.7222 -1589.7222 -403.25609 -2336.78 2503.1122 -1376.1005 -1589.7222 0 599200 -1589.7386 -1589.7386 -92.147992 7.0412466 -160.57037 -122.91485 -1589.7386 0 599300 -1589.7388 -1589.7388 -19.926283 -61.999417 -54.257812 56.47838 -1589.7388 0 599400 -1589.7388 -1589.7388 -3.5625735 -2.2600353 -3.9711496 -4.4565354 -1589.7388 0 599500 -1589.7388 -1589.7388 -1.8205749 -0.70989491 -2.1356086 -2.6162212 -1589.7388 0 599600 -1589.7388 -1589.7388 0.019697235 -1.1125289 -3.0707028 4.2423234 -1589.7388 0 599700 -1589.7388 -1589.7388 -0.050449839 0.10695847 -0.052625269 -0.20568272 -1589.7388 0 599800 -1589.7388 -1589.7388 -0.00085837042 0.013101508 0.0015411184 -0.017217737 -1589.7388 0 599900 -1589.7388 -1589.7388 -1.8357351e-07 -2.2829171e-07 -1.436998e-07 -1.7872902e-07 -1589.7388 0 600000 -1589.7388 -1589.7388 1.6169986e-09 1.2112185e-08 -3.0811193e-08 2.3550005e-08 -1589.7388 0 600049 -1589.7388 -1589.7388 -9.4677287e-09 2.4763036e-08 -1.5189663e-09 -5.1647256e-08 -1589.7388 0 Loop time of 3.27793 on 1 procs for 957 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 = -1589.68545506 -1589.73882213 -1589.73882213 Force two-norm initial, final = 10.8093 7.02668e-11 Force max component initial, final = 10.1958 5.9416e-11 Final line search alpha, max atom move = 1 5.9416e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2354 | 2.2354 | 2.2354 | 0.0 | 68.20 Neigh | 0.54985 | 0.54985 | 0.54985 | 0.0 | 16.77 Comm | 0.16455 | 0.16455 | 0.16455 | 0.0 | 5.02 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.01 Modify | 0.0011563 | 0.0011563 | 0.0011563 | 0.0 | 0.04 Other | | 0.3266 | | | 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: 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 = 221 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 : 600049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600049 -1590.2458 -1590.2458 -2188.3173 1046.2714 -1194.2594 -6416.9638 -1590.2458 0 600100 -1590.2726 -1590.2726 135.83703 313.10325 -30.152703 124.56053 -1590.2726 0 600200 -1590.2735 -1590.2735 11.386997 -4.3011183 9.2068084 29.2553 -1590.2735 0 600300 -1590.2736 -1590.2736 -9.2564215 -2.2339501 -13.828144 -11.70717 -1590.2736 0 600400 -1590.2736 -1590.2736 1.4341094 1.0698565 1.597347 1.6351249 -1590.2736 0 600500 -1590.2736 -1590.2736 -0.1973598 -0.14351198 -0.31017779 -0.13838963 -1590.2736 0 600600 -1590.2736 -1590.2736 -0.24706764 -0.2526526 -0.30765772 -0.1808926 -1590.2736 0 600700 -1590.2736 -1590.2736 -0.025825387 -0.03022658 0.0021093259 -0.049358907 -1590.2736 0 600800 -1590.2736 -1590.2736 -0.00097823254 -0.0021067434 0.00061412153 -0.0014420757 -1590.2736 0 600900 -1590.2736 -1590.2736 4.0567431e-05 7.5135139e-05 -1.4875023e-05 6.1442176e-05 -1590.2736 0 600966 -1590.2736 -1590.2736 -2.6928333e-06 -2.0532973e-06 -2.4946077e-06 -3.5305948e-06 -1590.2736 0 Loop time of 2.73611 on 1 procs for 917 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 = -1590.24577502 -1590.27355319 -1590.27355319 Force two-norm initial, final = 7.90384 5.89967e-09 Force max component initial, final = 7.37919 4.06025e-09 Final line search alpha, max atom move = 1 4.06025e-09 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0175 | 2.0175 | 2.0175 | 0.0 | 73.73 Neigh | 0.36113 | 0.36113 | 0.36113 | 0.0 | 13.20 Comm | 0.10699 | 0.10699 | 0.10699 | 0.0 | 3.91 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.0011556 | 0.0011556 | 0.0011556 | 0.0 | 0.04 Other | | 0.2491 | | | 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: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 140 Dangerous builds = 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 : 600966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600966 -1590.4623 -1590.4623 -767.597 910.90219 -862.99978 -2350.6934 -1590.4623 0 601000 -1590.4657 -1590.4657 -24.738025 -5.8385496 -27.403839 -40.971685 -1590.4657 0 601100 -1590.466 -1590.466 -30.537929 -76.489128 -23.752961 8.6283016 -1590.466 0 601200 -1590.4661 -1590.4661 -6.2367024 -8.3155437 -0.31676637 -10.077797 -1590.4661 0 601300 -1590.4661 -1590.4661 -3.8352297 0.83981816 -1.9081975 -10.43731 -1590.4661 0 601400 -1590.4661 -1590.4661 -0.069974098 -0.1761293 0.15124857 -0.18504156 -1590.4661 0 601408 -1590.4661 -1590.4661 0.19854989 0.10509803 0.24819878 0.24235285 -1590.4661 0 Loop time of 1.58511 on 1 procs for 442 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 = -1590.46225135 -1590.46605119 -1590.46605119 Force two-norm initial, final = 3.16966 0.000478052 Force max component initial, final = 2.70256 0.000285346 Final line search alpha, max atom move = 1 0.000285346 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1501 | 1.1501 | 1.1501 | 0.0 | 72.55 Neigh | 0.23091 | 0.23091 | 0.23091 | 0.0 | 14.57 Comm | 0.064915 | 0.064915 | 0.064915 | 0.0 | 4.10 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.03 Other | | 0.1385 | | | 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: 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 = 138 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601408 -1590.241 -1590.241 972.32837 584.92968 -405.16919 2737.2246 -1590.241 0 601500 -1590.2456 -1590.2456 31.626656 52.06487 37.401189 5.4139088 -1590.2456 0 601600 -1590.2457 -1590.2457 -1.3491387 2.1457795 7.3799061 -13.573102 -1590.2457 0 601700 -1590.2457 -1590.2457 -1.5491121 -7.4353527 -1.5847083 4.3727248 -1590.2457 0 601800 -1590.2457 -1590.2457 -0.17294925 -0.91810755 0.74170888 -0.34244906 -1590.2457 0 601900 -1590.2457 -1590.2457 -0.0036794733 -0.1157684 -0.047144678 0.15187465 -1590.2457 0 602000 -1590.2457 -1590.2457 -1.0393176 -0.79866913 -1.6789782 -0.64030559 -1590.2457 0 602100 -1590.2457 -1590.2457 -0.09192459 -0.059736327 -0.19143061 -0.024606833 -1590.2457 0 602200 -1590.2457 -1590.2457 -1.3066619e-06 -2.9546705e-05 -9.5680457e-06 3.5194764e-05 -1590.2457 0 602300 -1590.2457 -1590.2457 5.7905993e-09 1.0675961e-07 -2.5844102e-07 1.690532e-07 -1590.2457 0 602367 -1590.2457 -1590.2457 -1.853652e-08 -4.1874889e-08 3.3297508e-08 -4.703218e-08 -1590.2457 0 Loop time of 3.23089 on 1 procs for 959 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 = -1590.24101764 -1590.24566225 -1590.24566225 Force two-norm initial, final = 3.38165 9.19219e-11 Force max component initial, final = 3.1467 5.40668e-11 Final line search alpha, max atom move = 1 5.40668e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5203 | 2.5203 | 2.5203 | 0.0 | 78.01 Neigh | 0.28189 | 0.28189 | 0.28189 | 0.0 | 8.72 Comm | 0.13056 | 0.13056 | 0.13056 | 0.0 | 4.04 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.001204 | 0.001204 | 0.001204 | 0.0 | 0.04 Other | | 0.2966 | | | 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: 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 = 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 : 602367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602367 -1589.6143 -1589.6143 2724.0545 243.36065 91.185035 7837.6179 -1589.6143 0 602400 -1589.6477 -1589.6477 19.571365 198.00948 -282.65161 143.35623 -1589.6477 0 602500 -1589.6503 -1589.6503 3.991199 2.8092003 5.1843415 3.9800551 -1589.6503 0 602600 -1589.6503 -1589.6503 1.4629661 2.6321866 0.65736802 1.0993438 -1589.6503 0 602700 -1589.6503 -1589.6503 -35.79217 -47.473035 -31.36198 -28.541494 -1589.6503 0 602800 -1589.6503 -1589.6503 0.068293997 -0.12698375 1.5621881 -1.2303224 -1589.6503 0 602900 -1589.6503 -1589.6503 0.1527191 0.29542612 0.15507999 0.0076511994 -1589.6503 0 602906 -1589.6503 -1589.6503 0.090774016 0.10406476 0.03523895 0.13301834 -1589.6503 0 Loop time of 1.81352 on 1 procs for 539 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 = -1589.61426157 -1589.65028517 -1589.65028517 Force two-norm initial, final = 9.39861 0.000231766 Force max component initial, final = 9.01093 0.000152922 Final line search alpha, max atom move = 1 0.000152922 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3234 | 1.3234 | 1.3234 | 0.0 | 72.97 Neigh | 0.29329 | 0.29329 | 0.29329 | 0.0 | 16.17 Comm | 0.054435 | 0.054435 | 0.054435 | 0.0 | 3.00 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.04 Other | | 0.1416 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 602906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602906 -1588.7272 -1588.7272 3965.5403 -270.70082 475.38449 11691.937 -1588.7272 0 603000 -1588.8026 -1588.8026 -550.62971 -809.60748 -697.53488 -144.74677 -1588.8026 0 603100 -1588.8031 -1588.8031 28.298106 12.142141 55.213128 17.539048 -1588.8031 0 603200 -1588.8031 -1588.8031 7.3861135 10.618359 6.4947061 5.0452752 -1588.8031 0 603300 -1588.8031 -1588.8031 -1.2832686 -0.39110213 -0.98132966 -2.477374 -1588.8031 0 603400 -1588.8031 -1588.8031 -0.94684634 -0.92564073 -0.71160078 -1.2032975 -1588.8031 0 603500 -1588.8031 -1588.8031 0.49894549 -0.20874794 1.1228639 0.58272049 -1588.8031 0 603600 -1588.8031 -1588.8031 -0.0031496622 0.12844743 0.036132296 -0.17402871 -1588.8031 0 603700 -1588.8031 -1588.8031 0.0033567389 0.006513286 0.0043753193 -0.00081838861 -1588.8031 0 603800 -1588.8031 -1588.8031 -4.7012191e-05 -5.5998519e-05 -3.4096214e-05 -5.0941841e-05 -1588.8031 0 603900 -1588.8031 -1588.8031 -3.7812561e-06 -1.295155e-05 -5.4784724e-06 7.086254e-06 -1588.8031 0 603999 -1588.8031 -1588.8031 8.9242534e-08 7.0878933e-08 5.2156868e-08 1.446918e-07 -1588.8031 0 Loop time of 2.89632 on 1 procs for 1093 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 = -1588.7271982 -1588.8030795 -1588.8030795 Force two-norm initial, final = 14.0193 1.9561e-10 Force max component initial, final = 13.4457 1.66383e-10 Final line search alpha, max atom move = 1 1.66383e-10 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0351 | 2.0351 | 2.0351 | 0.0 | 70.27 Neigh | 0.50103 | 0.50103 | 0.50103 | 0.0 | 17.30 Comm | 0.092206 | 0.092206 | 0.092206 | 0.0 | 3.18 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.0013366 | 0.0013366 | 0.0013366 | 0.0 | 0.05 Other | | 0.2663 | | | 9.20 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: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 247 Dangerous builds = 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 : 603999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603999 -1587.7426 -1587.7426 4627.7663 -517.94228 694.6345 13706.607 -1587.7426 0 604000 -1587.748 -1587.748 -2968.9248 -3673.5175 -3221.5709 -2011.6859 -1587.748 0 604100 -1587.8426 -1587.8426 -222.03653 -213.66744 -308.01605 -144.42611 -1587.8426 0 604200 -1587.8434 -1587.8434 3.3465682 -3.1428468 0.5371651 12.645386 -1587.8434 0 604300 -1587.8434 -1587.8434 4.8631923 11.918212 8.3917225 -5.720358 -1587.8434 0 604400 -1587.8434 -1587.8434 -0.95811924 0.96565055 -0.34539455 -3.4946137 -1587.8434 0 604500 -1587.8434 -1587.8434 -0.21376357 -0.11118552 -0.89527594 0.36517075 -1587.8434 0 604600 -1587.8434 -1587.8434 0.16559808 0.24727678 0.050366492 0.19915097 -1587.8434 0 604700 -1587.8434 -1587.8434 -0.00021997175 -0.00040707524 0.0002004948 -0.00045333481 -1587.8434 0 604800 -1587.8434 -1587.8434 -9.9910911e-08 -4.4958642e-07 -1.0573087e-06 1.2071624e-06 -1587.8434 0 604834 -1587.8434 -1587.8434 -2.4235423e-08 -3.7943861e-08 -2.4646645e-08 -1.0115762e-08 -1587.8434 0 Loop time of 2.87785 on 1 procs for 835 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 = -1587.74261486 -1587.84339047 -1587.84339047 Force two-norm initial, final = 16.4423 5.73686e-11 Force max component initial, final = 15.7686 4.36774e-11 Final line search alpha, max atom move = 1 4.36774e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9604 | 1.9604 | 1.9604 | 0.0 | 68.12 Neigh | 0.55212 | 0.55212 | 0.55212 | 0.0 | 19.19 Comm | 0.11272 | 0.11272 | 0.11272 | 0.0 | 3.92 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.04 Other | | 0.2513 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 269 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 : 604834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604834 -1586.7755 -1586.7755 4664.4112 -834.05119 765.86667 14061.418 -1586.7755 0 604900 -1586.8772 -1586.8772 -209.56858 -717.05737 132.69456 -44.342948 -1586.8772 0 605000 -1586.8797 -1586.8797 42.35617 81.775081 21.32761 23.965819 -1586.8797 0 605100 -1586.8797 -1586.8797 -0.026455827 -1.069245 4.7856234 -3.7957458 -1586.8797 0 605200 -1586.8797 -1586.8797 0.80348293 0.80722558 0.7874325 0.81579071 -1586.8797 0 605300 -1586.8797 -1586.8797 0.85579397 -0.080434858 1.2621548 1.3856619 -1586.8797 0 605400 -1586.8797 -1586.8797 0.0095958821 0.0098769915 -0.077569993 0.096480648 -1586.8797 0 605500 -1586.8797 -1586.8797 0.017268284 0.034374214 0.020325723 -0.0028950861 -1586.8797 0 605600 -1586.8797 -1586.8797 0.0001917402 0.00017894828 0.00020590084 0.00019037149 -1586.8797 0 605700 -1586.8797 -1586.8797 1.093924e-07 -6.439181e-07 7.3320061e-07 2.3889469e-07 -1586.8797 0 605740 -1586.8797 -1586.8797 1.4466734e-07 -3.0216834e-07 9.7208499e-09 7.2644952e-07 -1586.8797 0 Loop time of 2.64655 on 1 procs for 906 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 = -1586.77547263 -1586.87970257 -1586.87970257 Force two-norm initial, final = 16.8829 9.90754e-10 Force max component initial, final = 16.1841 8.36068e-10 Final line search alpha, max atom move = 1 8.36068e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9164 | 1.9164 | 1.9164 | 0.0 | 72.41 Neigh | 0.38571 | 0.38571 | 0.38571 | 0.0 | 14.57 Comm | 0.11112 | 0.11112 | 0.11112 | 0.0 | 4.20 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.04 Other | | 0.232 | | | 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: 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 = 199 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605740 -1586.4584 -1586.4584 1870.0979 420.68696 -481.87609 5671.4828 -1586.4584 0 605800 -1586.4758 -1586.4758 106.12671 212.23909 2.0636963 104.07735 -1586.4758 0 605900 -1586.4764 -1586.4764 -10.64937 -17.4398 2.1206318 -16.628942 -1586.4764 0 606000 -1586.4764 -1586.4764 1.2778927 -0.50606077 5.4326127 -1.0928739 -1586.4764 0 606100 -1586.4764 -1586.4764 -1.5215356 -2.0092472 -1.9190339 -0.63632568 -1586.4764 0 606200 -1586.4764 -1586.4764 -0.28588998 -0.020951843 -0.60604804 -0.23067007 -1586.4764 0 606300 -1586.4764 -1586.4764 0.03354977 -0.11425876 0.26969236 -0.054784289 -1586.4764 0 606400 -1586.4764 -1586.4764 0.018755919 0.021322024 0.0020694517 0.03287628 -1586.4764 0 606500 -1586.4764 -1586.4764 -9.4151925e-05 -0.00012235883 -6.9224482e-05 -9.0872463e-05 -1586.4764 0 606526 -1586.4764 -1586.4764 9.3073797e-07 1.2108746e-07 -1.7151773e-08 2.6882782e-06 -1586.4764 0 Loop time of 2.70332 on 1 procs for 786 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 = -1586.45842951 -1586.47639622 -1586.47639622 Force two-norm initial, final = 6.8256 4.76503e-09 Force max component initial, final = 6.53072 3.0955e-09 Final line search alpha, max atom move = 1 3.0955e-09 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9943 | 1.9943 | 1.9943 | 0.0 | 73.77 Neigh | 0.3693 | 0.3693 | 0.3693 | 0.0 | 13.66 Comm | 0.10315 | 0.10315 | 0.10315 | 0.0 | 3.82 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.03 Other | | 0.2355 | | | 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: 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 = 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 : 606526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606526 -1585.4719 -1585.4719 4483.586 -904.00604 588.306 13766.458 -1585.4719 0 606600 -1585.5658 -1585.5658 -269.49497 -1179.6632 344.44064 26.737672 -1585.5658 0 606700 -1585.5688 -1585.5688 32.967753 37.060311 27.076238 34.76671 -1585.5688 0 606800 -1585.5689 -1585.5689 -14.022566 -28.972202 12.912004 -26.007498 -1585.5689 0 606900 -1585.5689 -1585.5689 -0.61671626 -1.2628239 0.14982877 -0.73715369 -1585.5689 0 607000 -1585.5689 -1585.5689 0.39824271 0.36071883 -0.10919135 0.94320065 -1585.5689 0 607100 -1585.5689 -1585.5689 -0.64158169 -0.71732596 -0.66928682 -0.53813228 -1585.5689 0 607200 -1585.5689 -1585.5689 0.23037607 0.096832989 0.6593717 -0.065076465 -1585.5689 0 607300 -1585.5689 -1585.5689 -0.21705189 -0.23655549 -0.1234967 -0.29110349 -1585.5689 0 607400 -1585.5689 -1585.5689 -0.0039775567 -0.00042490978 -0.0021595134 -0.009348247 -1585.5689 0 607500 -1585.5689 -1585.5689 -0.0020676975 -0.002384727 -0.00362029 -0.00019807555 -1585.5689 0 607600 -1585.5689 -1585.5689 -0.00014719959 -0.0036769676 -0.0051028584 0.0083382273 -1585.5689 0 607700 -1585.5689 -1585.5689 2.839501e-06 3.0315601e-06 5.0106898e-06 4.7625297e-07 -1585.5689 0 607800 -1585.5689 -1585.5689 -8.1741375e-09 5.7606692e-08 -1.2809587e-07 4.5966764e-08 -1585.5689 0 607810 -1585.5689 -1585.5689 2.5979032e-08 -1.8641761e-09 4.2814997e-08 3.6986276e-08 -1585.5689 0 Loop time of 3.53047 on 1 procs for 1284 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 = -1585.47190232 -1585.56886703 -1585.56886703 Force two-norm initial, final = 16.5062 1.02821e-10 Force max component initial, final = 15.8553 4.93325e-11 Final line search alpha, max atom move = 1 4.93325e-11 Iterations, force evaluations = 1284 2568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6678 | 2.6678 | 2.6678 | 0.0 | 75.57 Neigh | 0.46511 | 0.46511 | 0.46511 | 0.0 | 13.17 Comm | 0.13592 | 0.13592 | 0.13592 | 0.0 | 3.85 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.01 Modify | 0.0014594 | 0.0014594 | 0.0014594 | 0.0 | 0.04 Other | | 0.2598 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 249 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 : 607810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607810 -1584.6997 -1584.6997 3899.6566 -942.45195 526.30762 12115.114 -1584.6997 0 607900 -1584.7752 -1584.7752 -8.5864968 -95.991153 27.373283 42.85838 -1584.7752 0 608000 -1584.7758 -1584.7758 9.0417389 -7.4108052 13.062787 21.473235 -1584.7758 0 608100 -1584.7758 -1584.7758 1.6549926 0.47716936 -0.285101 4.7729094 -1584.7758 0 608200 -1584.7758 -1584.7758 -0.10199498 -1.0624383 -0.26073637 1.0171897 -1584.7758 0 608300 -1584.7758 -1584.7758 0.09917551 0.51096023 -0.32177964 0.10834593 -1584.7758 0 608400 -1584.7758 -1584.7758 0.37353875 0.70331057 0.66528096 -0.24797529 -1584.7758 0 608500 -1584.7758 -1584.7758 0.18854127 -0.049453957 0.36009414 0.25498363 -1584.7758 0 608600 -1584.7758 -1584.7758 -0.0031033149 -0.0039357476 0.0057485 -0.011122697 -1584.7758 0 608700 -1584.7758 -1584.7758 1.146986e-08 -2.050301e-06 2.5844845e-06 -4.9977387e-07 -1584.7758 0 608800 -1584.7758 -1584.7758 3.2189158e-07 1.7191865e-07 3.2718524e-07 4.6657084e-07 -1584.7758 0 608819 -1584.7758 -1584.7758 -9.9065942e-09 -5.6006373e-09 -1.3943608e-08 -1.0175537e-08 -1584.7758 0 Loop time of 2.98692 on 1 procs for 1009 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 = -1584.69968658 -1584.77584914 -1584.77584914 Force two-norm initial, final = 14.5397 5.50084e-11 Force max component initial, final = 13.9601 1.60732e-11 Final line search alpha, max atom move = 1 1.60732e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1636 | 2.1636 | 2.1636 | 0.0 | 72.44 Neigh | 0.48879 | 0.48879 | 0.48879 | 0.0 | 16.36 Comm | 0.11342 | 0.11342 | 0.11342 | 0.0 | 3.80 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.0012672 | 0.0012672 | 0.0012672 | 0.0 | 0.04 Other | | 0.2195 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59483 ave 59483 max 59483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59483 Ave neighs/atom = 512.784 Neighbor list builds = 243 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608819 -1584.0525 -1584.0525 3282.2631 -912.06303 491.59347 10267.259 -1584.0525 0 608900 -1584.107 -1584.107 -8.6766568 104.80123 -55.879988 -74.951209 -1584.107 0 609000 -1584.1075 -1584.1075 -47.085075 -9.416159 -94.612807 -37.226259 -1584.1075 0 609100 -1584.1075 -1584.1075 5.0610672 -8.9242426 12.636636 11.470808 -1584.1075 0 609200 -1584.1075 -1584.1075 -0.82072334 -1.1727099 2.3316734 -3.6211335 -1584.1075 0 609300 -1584.1075 -1584.1075 10.498189 3.6157287 10.529305 17.349534 -1584.1075 0 609400 -1584.1075 -1584.1075 0.14504695 -0.43734938 0.35809613 0.5143941 -1584.1075 0 609500 -1584.1075 -1584.1075 0.021053433 0.1098631 0.0029337767 -0.049636577 -1584.1075 0 609504 -1584.1075 -1584.1075 -0.016578114 -0.016082859 -0.010900837 -0.022750647 -1584.1075 0 Loop time of 2.68906 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 = -1584.05245093 -1584.1075318 -1584.1075318 Force two-norm initial, final = 12.3335 4.25789e-05 Force max component initial, final = 11.8359 2.62263e-05 Final line search alpha, max atom move = 1 2.62263e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7132 | 1.7132 | 1.7132 | 0.0 | 63.71 Neigh | 0.64815 | 0.64815 | 0.64815 | 0.0 | 24.10 Comm | 0.10583 | 0.10583 | 0.10583 | 0.0 | 3.94 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.03 Other | | 0.2208 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 276 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609504 -1583.5289 -1583.5289 2671.5201 -768.65377 384.58831 8398.6259 -1583.5289 0 609600 -1583.5654 -1583.5654 204.14316 151.74717 260.87683 199.80548 -1583.5654 0 609700 -1583.566 -1583.566 -59.718734 -107.21581 -130.8105 58.870111 -1583.566 0 609800 -1583.566 -1583.566 -3.7223033 1.9452649 11.377759 -24.489934 -1583.566 0 609900 -1583.566 -1583.566 0.69489555 4.0131177 -1.9239416 -0.0044894953 -1583.566 0 610000 -1583.566 -1583.566 -0.0056214042 0.012130365 -0.0094062523 -0.019588325 -1583.566 0 610100 -1583.566 -1583.566 -0.0029824445 0.012270197 -0.01206821 -0.0091493207 -1583.566 0 610200 -1583.566 -1583.566 -0.00027850171 -0.00010584567 -0.00046703904 -0.00026262041 -1583.566 0 610292 -1583.566 -1583.566 -1.4769305e-08 -1.9712299e-08 -2.6889424e-08 2.2938067e-09 -1583.566 0 Loop time of 2.77113 on 1 procs for 788 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 = -1583.52893308 -1583.56597119 -1583.56597119 Force two-norm initial, final = 10.0845 5.60067e-11 Force max component initial, final = 9.68541 3.10179e-11 Final line search alpha, max atom move = 1 3.10179e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0199 | 2.0199 | 2.0199 | 0.0 | 72.89 Neigh | 0.3752 | 0.3752 | 0.3752 | 0.0 | 13.54 Comm | 0.11839 | 0.11839 | 0.11839 | 0.0 | 4.27 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.03 Other | | 0.2565 | | | 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 610292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610292 -1583.127 -1583.127 2056.1769 -597.11401 299.28182 6466.363 -1583.127 0 610300 -1583.1415 -1583.1415 -849.3632 -868.90163 -2180.2026 501.01464 -1583.1415 0 610400 -1583.1491 -1583.1491 -113.5887 -33.838333 -81.5079 -225.41986 -1583.1491 0 610500 -1583.1492 -1583.1492 0.069461311 8.2810969 -5.5344605 -2.5382524 -1583.1492 0 610600 -1583.1492 -1583.1492 1.2508743 1.9485434 2.9320831 -1.1280037 -1583.1492 0 610700 -1583.1492 -1583.1492 -0.76830257 -1.2028261 -0.69980658 -0.40227501 -1583.1492 0 610800 -1583.1492 -1583.1492 -0.46204176 -0.1686325 -1.3789013 0.16140855 -1583.1492 0 610900 -1583.1492 -1583.1492 0.30125661 0.11510742 0.78166085 0.0070015673 -1583.1492 0 611000 -1583.1492 -1583.1492 0.43083783 -0.091438479 0.78555992 0.59839203 -1583.1492 0 611100 -1583.1492 -1583.1492 -0.038433385 -0.070333769 -0.00081353806 -0.044152847 -1583.1492 0 611200 -1583.1492 -1583.1492 0.027491712 0.012962564 0.044630929 0.024881644 -1583.1492 0 611226 -1583.1492 -1583.1492 -1.6142997e-05 -0.009886736 -0.014072695 0.023911002 -1583.1492 0 Loop time of 2.85225 on 1 procs for 934 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 = -1583.12700645 -1583.14919676 -1583.14919676 Force two-norm initial, final = 7.76338 4.14486e-05 Force max component initial, final = 7.45944 2.75832e-05 Final line search alpha, max atom move = 1 2.75832e-05 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.218 | 2.218 | 2.218 | 0.0 | 77.76 Neigh | 0.25968 | 0.25968 | 0.25968 | 0.0 | 9.10 Comm | 0.063154 | 0.063154 | 0.063154 | 0.0 | 2.21 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.04 Other | | 0.31 | | | 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: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 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 : 611226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611226 -1582.8434 -1582.8434 1391.2899 -551.71166 187.33544 4538.2459 -1582.8434 0 611300 -1582.8544 -1582.8544 -28.051099 -42.159996 -16.563978 -25.429323 -1582.8544 0 611400 -1582.8545 -1582.8545 -43.904567 -36.801356 -102.70093 7.78858 -1582.8545 0 611500 -1582.8546 -1582.8546 0.48753965 0.43083785 1.1537683 -0.12198716 -1582.8546 0 611600 -1582.8546 -1582.8546 1.6634341 0.66516855 2.1930563 2.1320775 -1582.8546 0 611700 -1582.8546 -1582.8546 0.020349199 0.15880207 -0.10241061 0.0046561386 -1582.8546 0 611800 -1582.8546 -1582.8546 0.021951463 0.01276273 0.035214282 0.017877378 -1582.8546 0 611825 -1582.8546 -1582.8546 -0.02734312 -0.029200808 -0.033949722 -0.018878829 -1582.8546 0 Loop time of 2.11328 on 1 procs for 599 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 = -1582.84343025 -1582.85455246 -1582.85455246 Force two-norm initial, final = 5.46319 5.67448e-05 Force max component initial, final = 5.2365 3.91793e-05 Final line search alpha, max atom move = 1 3.91793e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5156 | 1.5156 | 1.5156 | 0.0 | 71.72 Neigh | 0.3566 | 0.3566 | 0.3566 | 0.0 | 16.87 Comm | 0.079746 | 0.079746 | 0.079746 | 0.0 | 3.77 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.03 Other | | 0.1605 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59404 ave 59404 max 59404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59404 Ave neighs/atom = 512.103 Neighbor list builds = 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 : 611825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611825 -1582.6749 -1582.6749 904.316 -198.9354 146.86881 2765.0146 -1582.6749 0 611900 -1582.6788 -1582.6788 -4.1473326 0.20646107 -20.668554 8.0200954 -1582.6788 0 612000 -1582.679 -1582.679 -3.5848152 -8.32713 -0.48042493 -1.9468908 -1582.679 0 612100 -1582.679 -1582.679 -0.26231978 -0.27176023 -0.32507861 -0.19012051 -1582.679 0 612200 -1582.679 -1582.679 -0.1473607 -0.47626139 0.45157752 -0.41739822 -1582.679 0 612300 -1582.679 -1582.679 -0.0054769982 -0.031983581 -0.052160263 0.06771285 -1582.679 0 612400 -1582.679 -1582.679 0.00099242004 0.0010648084 0.001376381 0.0005360707 -1582.679 0 612500 -1582.679 -1582.679 2.1921162e-05 -0.0005077858 0.00020364373 0.00036990556 -1582.679 0 612600 -1582.679 -1582.679 1.0108118e-06 4.1367853e-08 1.9183906e-06 1.0726769e-06 -1582.679 0 612649 -1582.679 -1582.679 -4.8686786e-08 -1.2842721e-07 2.8639325e-07 -3.0402639e-07 -1582.679 0 Loop time of 2.20097 on 1 procs for 824 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 = -1582.67489499 -1582.67896028 -1582.67896028 Force two-norm initial, final = 3.31034 5.12192e-10 Force max component initial, final = 3.19099 3.50865e-10 Final line search alpha, max atom move = 1 3.50865e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7312 | 1.7312 | 1.7312 | 0.0 | 78.65 Neigh | 0.19213 | 0.19213 | 0.19213 | 0.0 | 8.73 Comm | 0.068927 | 0.068927 | 0.068927 | 0.0 | 3.13 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.05 Other | | 0.2074 | | | 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 612649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612649 -1582.6204 -1582.6204 256.88319 -103.51856 31.694314 842.4738 -1582.6204 0 612700 -1582.6208 -1582.6208 -7.9896223 -3.8429816 -3.6998818 -16.426004 -1582.6208 0 612800 -1582.6209 -1582.6209 0.11268655 0.069103395 0.041476965 0.22747928 -1582.6209 0 612900 -1582.6209 -1582.6209 0.276974 1.1637277 0.74225588 -1.0750616 -1582.6209 0 613000 -1582.6209 -1582.6209 0.058782586 0.1171679 0.061410247 -0.0022303889 -1582.6209 0 613100 -1582.6209 -1582.6209 -0.040680027 0.013851641 0.064788858 -0.20068058 -1582.6209 0 613200 -1582.6209 -1582.6209 -0.00018382712 -0.00075648255 -0.00014954447 0.00035454567 -1582.6209 0 613300 -1582.6209 -1582.6209 3.9648649e-06 1.0253199e-05 6.2735539e-06 -4.632158e-06 -1582.6209 0 613400 -1582.6209 -1582.6209 1.0457629e-07 -5.0710393e-07 9.2603194e-08 7.2822959e-07 -1582.6209 0 613461 -1582.6209 -1582.6209 -3.6492101e-08 1.7639907e-08 3.6777659e-08 -1.6389387e-07 -1582.6209 0 Loop time of 2.28006 on 1 procs for 812 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 = -1582.62044392 -1582.62086981 -1582.62086981 Force two-norm initial, final = 1.01751 2.12534e-10 Force max component initial, final = 0.972372 1.89164e-10 Final line search alpha, max atom move = 1 1.89164e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7811 | 1.7811 | 1.7811 | 0.0 | 78.11 Neigh | 0.19647 | 0.19647 | 0.19647 | 0.0 | 8.62 Comm | 0.080703 | 0.080703 | 0.080703 | 0.0 | 3.54 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.05 Other | | 0.2205 | | | 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: 59394 ave 59394 max 59394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59394 Ave neighs/atom = 512.017 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 : 613461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613461 -1582.6791 -1582.6791 -262.10961 108.86303 -39.701456 -855.49042 -1582.6791 0 613500 -1582.6795 -1582.6795 -41.67153 -116.03881 27.90858 -36.884357 -1582.6795 0 613600 -1582.6795 -1582.6795 -4.4220385 -6.5972368 -2.0416266 -4.6272522 -1582.6795 0 613700 -1582.6795 -1582.6795 -0.16469499 -0.65506744 0.47080448 -0.30982202 -1582.6795 0 613800 -1582.6795 -1582.6795 -0.18792801 0.021892793 -0.23122226 -0.35445457 -1582.6795 0 613900 -1582.6795 -1582.6795 0.0007795106 0.0056754801 0.0028290499 -0.0061659982 -1582.6795 0 614000 -1582.6795 -1582.6795 6.280674e-05 4.879462e-05 -0.00018823209 0.00032785769 -1582.6795 0 614052 -1582.6795 -1582.6795 2.2742174e-07 1.6477373e-07 1.4488671e-06 -9.3137565e-07 -1582.6795 0 Loop time of 2.03315 on 1 procs for 591 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 = -1582.67907272 -1582.67949193 -1582.67949193 Force two-norm initial, final = 1.031 2.73233e-09 Force max component initial, final = 0.987428 1.67227e-09 Final line search alpha, max atom move = 1 1.67227e-09 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6475 | 1.6475 | 1.6475 | 0.0 | 81.03 Neigh | 0.10689 | 0.10689 | 0.10689 | 0.0 | 5.26 Comm | 0.049512 | 0.049512 | 0.049512 | 0.0 | 2.44 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.04 Other | | 0.2281 | | | 11.22 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: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 Neighbor list builds = 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 : 614052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614052 -1582.8514 -1582.8514 -790.28894 286.7471 -92.241417 -2565.3725 -1582.8514 0 614100 -1582.8551 -1582.8551 -121.82641 143.25739 -362.19974 -146.53687 -1582.8551 0 614200 -1582.8553 -1582.8553 -1.1067013 0.61267577 -2.4275715 -1.5052081 -1582.8553 0 614300 -1582.8553 -1582.8553 0.46787982 -0.75885952 2.3817419 -0.21924291 -1582.8553 0 614400 -1582.8553 -1582.8553 0.21031044 0.045441902 0.28910746 0.29638196 -1582.8553 0 614500 -1582.8553 -1582.8553 0.013171026 0.0087473963 -0.0035983649 0.034364047 -1582.8553 0 614600 -1582.8553 -1582.8553 0.0025228432 0.0080692722 0.0029342079 -0.0034349503 -1582.8553 0 614630 -1582.8553 -1582.8553 0.0021515317 0.01636172 -0.0061158284 -0.0037912964 -1582.8553 0 Loop time of 2.01256 on 1 procs for 578 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 = -1582.8514478 -1582.85525909 -1582.85525909 Force two-norm initial, final = 3.08399 2.10004e-05 Force max component initial, final = 2.96092 1.88823e-05 Final line search alpha, max atom move = 1 1.88823e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3947 | 1.3947 | 1.3947 | 0.0 | 69.30 Neigh | 0.32175 | 0.32175 | 0.32175 | 0.0 | 15.99 Comm | 0.082932 | 0.082932 | 0.082932 | 0.0 | 4.12 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.03 Other | | 0.2123 | | | 10.55 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: 59456 ave 59456 max 59456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59456 Ave neighs/atom = 512.552 Neighbor list builds = 122 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614630 -1583.1391 -1583.1391 -1318.9903 465.45005 -178.07606 -4244.3448 -1583.1391 0 614700 -1583.1493 -1583.1493 -88.931355 -160.2799 7.2644825 -113.77865 -1583.1493 0 614800 -1583.1497 -1583.1497 13.020818 2.1294802 6.8837317 30.049243 -1583.1497 0 614900 -1583.1497 -1583.1497 0.43057126 0.20057295 0.91180684 0.17933398 -1583.1497 0 615000 -1583.1497 -1583.1497 -0.25763872 0.0072328062 0.12595314 -0.90610211 -1583.1497 0 615100 -1583.1497 -1583.1497 -0.00051220621 -0.010020627 0.063213552 -0.054729544 -1583.1497 0 615198 -1583.1497 -1583.1497 -0.00087506837 -0.0040262642 -0.00024539986 0.0016464589 -1583.1497 0 Loop time of 1.82083 on 1 procs for 568 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 = -1583.13909494 -1583.14968777 -1583.14968777 Force two-norm initial, final = 5.10148 5.09509e-06 Force max component initial, final = 4.89825 4.64568e-06 Final line search alpha, max atom move = 1 4.64568e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2821 | 1.2821 | 1.2821 | 0.0 | 70.41 Neigh | 0.25686 | 0.25686 | 0.25686 | 0.0 | 14.11 Comm | 0.15396 | 0.15396 | 0.15396 | 0.0 | 8.46 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.04 Other | | 0.127 | | | 6.97 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: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 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 : 615198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615198 -1583.5449 -1583.5449 -1872.7208 524.20124 -268.33948 -5874.0243 -1583.5449 0 615200 -1583.5462 -1583.5462 -864.50386 -1299.0632 -1206.0534 -88.394955 -1583.5462 0 615300 -1583.5654 -1583.5654 -326.53556 -361.35681 -423.32597 -194.92392 -1583.5654 0 615400 -1583.5656 -1583.5656 -2.028778 -0.2723987 -5.7257585 -0.088176805 -1583.5656 0 615500 -1583.5656 -1583.5656 -7.9469244 -11.710955 -8.0099898 -4.1198285 -1583.5656 0 615600 -1583.5656 -1583.5656 -0.16477687 -0.35464373 -0.13691244 -0.0027744504 -1583.5656 0 615700 -1583.5656 -1583.5656 0.011225566 0.0084043905 0.013598784 0.011673523 -1583.5656 0 615800 -1583.5656 -1583.5656 0.0026081778 -0.00045486653 0.0067817937 0.0014976062 -1583.5656 0 615900 -1583.5656 -1583.5656 2.399207e-05 1.7461224e-05 1.5017625e-05 3.9497361e-05 -1583.5656 0 615972 -1583.5656 -1583.5656 -7.1695363e-08 -4.3996707e-06 3.4889405e-06 6.9564417e-07 -1583.5656 0 Loop time of 2.15388 on 1 procs for 774 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 = -1583.54492457 -1583.56564092 -1583.56564092 Force two-norm initial, final = 7.04903 6.56547e-09 Force max component initial, final = 6.77783 5.07527e-09 Final line search alpha, max atom move = 1 5.07527e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6054 | 1.6054 | 1.6054 | 0.0 | 74.54 Neigh | 0.2247 | 0.2247 | 0.2247 | 0.0 | 10.43 Comm | 0.083812 | 0.083812 | 0.083812 | 0.0 | 3.89 Output | 0.0085843 | 0.0085843 | 0.0085843 | 0.0 | 0.40 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.05 Other | | 0.2303 | | | 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: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 Neighbor list builds = 156 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615972 -1584.0722 -1584.0722 -2371.9168 658.20822 -334.84286 -7439.1158 -1584.0722 0 616000 -1584.1029 -1584.1029 366.86235 -694.94537 181.30831 1614.2241 -1584.1029 0 616100 -1584.1057 -1584.1057 -26.515441 -33.154784 -40.516435 -5.8751043 -1584.1057 0 616200 -1584.1062 -1584.1062 -26.767221 -44.897997 -16.750015 -18.653652 -1584.1062 0 616300 -1584.1062 -1584.1062 -1.4636452 -5.7986248 1.7030793 -0.29539023 -1584.1062 0 616400 -1584.1062 -1584.1062 -1.7291246 -2.0811012 -4.8165811 1.7103086 -1584.1062 0 616500 -1584.1062 -1584.1062 0.033211449 1.6482512 -1.3390017 -0.20961507 -1584.1062 0 616600 -1584.1062 -1584.1062 -0.083135801 -0.13298092 -0.16542735 0.049000873 -1584.1062 0 616601 -1584.1062 -1584.1062 0.034175103 -0.01836657 0.048270177 0.072621703 -1584.1062 0 Loop time of 2.35895 on 1 procs for 629 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 = -1584.07220695 -1584.10615741 -1584.10615741 Force two-norm initial, final = 8.9279 0.000115754 Force max component initial, final = 8.58163 8.37754e-05 Final line search alpha, max atom move = 1 8.37754e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6728 | 1.6728 | 1.6728 | 0.0 | 70.91 Neigh | 0.48343 | 0.48343 | 0.48343 | 0.0 | 20.49 Comm | 0.064445 | 0.064445 | 0.064445 | 0.0 | 2.73 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.03 Other | | 0.1373 | | | 5.82 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: 59456 ave 59456 max 59456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59456 Ave neighs/atom = 512.552 Neighbor list builds = 208 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616601 -1584.7231 -1584.7231 -2909.881 708.94859 -465.26766 -8973.3241 -1584.7231 0 616700 -1584.7728 -1584.7728 -72.016251 17.908706 6.2685878 -240.22605 -1584.7728 0 616800 -1584.7733 -1584.7733 -84.110973 -111.7837 -93.932692 -46.616526 -1584.7733 0 616900 -1584.7733 -1584.7733 -22.165582 -46.468049 -7.7040335 -12.324662 -1584.7733 0 617000 -1584.7733 -1584.7733 1.7027585 1.4730922 1.5074451 2.1277382 -1584.7733 0 617100 -1584.7733 -1584.7733 0.034830252 -1.2104343 1.4786159 -0.16369082 -1584.7733 0 617200 -1584.7733 -1584.7733 0.018660771 0.016423207 0.063060943 -0.023501837 -1584.7733 0 617300 -1584.7733 -1584.7733 0.028302703 0.027016872 0.04584561 0.012045627 -1584.7733 0 617400 -1584.7733 -1584.7733 -0.0014627974 0.0021472659 -0.003164908 -0.0033707502 -1584.7733 0 617500 -1584.7733 -1584.7733 -0.00011474986 -0.00035782031 -0.00011878216 0.00013235289 -1584.7733 0 617600 -1584.7733 -1584.7733 -2.3292789e-06 4.2889914e-05 -2.6189375e-05 -2.3688376e-05 -1584.7733 0 617700 -1584.7733 -1584.7733 3.6037345e-08 1.7281502e-07 -8.52971e-08 2.0594113e-08 -1584.7733 0 617784 -1584.7733 -1584.7733 5.8023524e-08 -1.0698313e-08 2.9068269e-08 1.5570062e-07 -1584.7733 0 Loop time of 4.26791 on 1 procs for 1183 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 = -1584.72308682 -1584.7732684 -1584.7732684 Force two-norm initial, final = 10.7634 2.11055e-10 Force max component initial, final = 10.3482 1.79558e-10 Final line search alpha, max atom move = 1 1.79558e-10 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2812 | 3.2812 | 3.2812 | 0.0 | 76.88 Neigh | 0.38983 | 0.38983 | 0.38983 | 0.0 | 9.13 Comm | 0.21976 | 0.21976 | 0.21976 | 0.0 | 5.15 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.01 Modify | 0.001615 | 0.001615 | 0.001615 | 0.0 | 0.04 Other | | 0.3752 | | | 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: 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 = 208 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617784 -1585.4972 -1585.4972 -3349.6554 727.9596 -491.67362 -10285.252 -1585.4972 0 617800 -1585.5554 -1585.5554 605.14682 1934.4289 1015.4094 -1134.3979 -1585.5554 0 617900 -1585.5648 -1585.5648 -33.023155 17.495776 -219.25735 102.69211 -1585.5648 0 618000 -1585.5653 -1585.5653 -4.1529832 3.5345148 -7.9457394 -8.0477251 -1585.5653 0 618100 -1585.5653 -1585.5653 -6.0766696 1.8367822 -12.833172 -7.2336188 -1585.5653 0 618200 -1585.5653 -1585.5653 -0.47614377 0.3684948 -1.0294077 -0.76751846 -1585.5653 0 618300 -1585.5653 -1585.5653 0.053275246 -0.73286889 0.27776898 0.61492566 -1585.5653 0 618400 -1585.5653 -1585.5653 -0.52621087 -0.095312749 -0.99527822 -0.48804165 -1585.5653 0 618500 -1585.5653 -1585.5653 0.65101444 0.86338905 0.67490108 0.41475318 -1585.5653 0 618600 -1585.5653 -1585.5653 0.5949101 0.98589983 0.3102572 0.48857327 -1585.5653 0 618700 -1585.5653 -1585.5653 0.31162587 0.029081317 0.30651627 0.59928002 -1585.5653 0 618722 -1585.5653 -1585.5653 0.079455111 0.017755233 0.25911469 -0.03850459 -1585.5653 0 Loop time of 3.14022 on 1 procs for 938 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 = -1585.49724241 -1585.56533954 -1585.56533954 Force two-norm initial, final = 12.3342 0.00046412 Force max component initial, final = 11.8567 0.000298589 Final line search alpha, max atom move = 1 0.000298589 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4022 | 2.4022 | 2.4022 | 0.0 | 76.50 Neigh | 0.33998 | 0.33998 | 0.33998 | 0.0 | 10.83 Comm | 0.10462 | 0.10462 | 0.10462 | 0.0 | 3.33 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.01 Modify | 0.0093689 | 0.0093689 | 0.0093689 | 0.0 | 0.30 Other | | 0.2837 | | | 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: 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 = 212 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618722 -1586.3852 -1586.3852 -3735.4564 716.04671 -476.56057 -11445.855 -1586.3852 0 618800 -1586.4684 -1586.4684 -140.23373 -183.1466 -40.952659 -196.60195 -1586.4684 0 618900 -1586.4703 -1586.4703 -34.347513 -40.792342 16.791393 -79.041592 -1586.4703 0 619000 -1586.4704 -1586.4704 -2.5552007 -5.9199539 -13.587064 11.841416 -1586.4704 0 619100 -1586.4704 -1586.4704 -1.0949229 1.3818882 -2.836352 -1.8303048 -1586.4704 0 619200 -1586.4704 -1586.4704 -0.54351633 -0.64613552 -0.076473304 -0.90794016 -1586.4704 0 619300 -1586.4704 -1586.4704 0.021602206 -0.0420119 0.13184211 -0.02502359 -1586.4704 0 619400 -1586.4704 -1586.4704 0.0012520084 0.00058772644 0.00360612 -0.00043782124 -1586.4704 0 619500 -1586.4704 -1586.4704 1.3328125e-07 -6.5605714e-08 6.7338109e-07 -2.0793162e-07 -1586.4704 0 619519 -1586.4704 -1586.4704 -1.0968877e-07 -8.1639202e-08 -1.4306608e-07 -1.0436103e-07 -1586.4704 0 Loop time of 3.05554 on 1 procs for 797 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 = -1586.38517219 -1586.47037911 -1586.47037911 Force two-norm initial, final = 13.716 2.49575e-10 Force max component initial, final = 13.1889 1.64784e-10 Final line search alpha, max atom move = 1 1.64784e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0151 | 2.0151 | 2.0151 | 0.0 | 65.95 Neigh | 0.55164 | 0.55164 | 0.55164 | 0.0 | 18.05 Comm | 0.14146 | 0.14146 | 0.14146 | 0.0 | 4.63 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.03 Other | | 0.346 | | | 11.32 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: 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 = 270 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 : 619519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619519 -1587.3619 -1587.3619 -3965.9999 610.26605 -471.58526 -12036.68 -1587.3619 0 619600 -1587.4582 -1587.4582 -43.173587 308.22293 -379.37135 -58.372344 -1587.4582 0 619700 -1587.4593 -1587.4593 -117.03247 -158.84141 -83.811508 -108.44448 -1587.4593 0 619800 -1587.4594 -1587.4594 -23.702922 -0.43734151 -39.29667 -31.374755 -1587.4594 0 619900 -1587.4594 -1587.4594 0.082791059 0.54042938 -1.5279571 1.2359009 -1587.4594 0 620000 -1587.4594 -1587.4594 0.2034631 0.34026465 0.38559572 -0.11547108 -1587.4594 0 620100 -1587.4594 -1587.4594 0.23464981 0.53017594 0.23679457 -0.06302107 -1587.4594 0 620200 -1587.4594 -1587.4594 0.11064499 0.28183533 0.053215618 -0.0031159701 -1587.4594 0 620300 -1587.4594 -1587.4594 0.0012619898 0.0010454961 0.00014699882 0.0025934747 -1587.4594 0 620400 -1587.4594 -1587.4594 7.9735103e-07 -3.9090902e-06 2.1034881e-06 4.1976553e-06 -1587.4594 0 620500 -1587.4594 -1587.4594 2.0400488e-06 2.2682941e-06 3.5086555e-06 3.4319665e-07 -1587.4594 0 620572 -1587.4594 -1587.4594 5.9875788e-08 7.1585635e-08 6.883508e-08 3.9206648e-08 -1587.4594 0 Loop time of 3.37267 on 1 procs for 1053 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 = -1587.36194653 -1587.45937134 -1587.45937134 Force two-norm initial, final = 14.429 1.33434e-10 Force max component initial, final = 13.8631 8.23982e-11 Final line search alpha, max atom move = 1 8.23982e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5025 | 2.5025 | 2.5025 | 0.0 | 74.20 Neigh | 0.43203 | 0.43203 | 0.43203 | 0.0 | 12.81 Comm | 0.096119 | 0.096119 | 0.096119 | 0.0 | 2.85 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.01 Modify | 0.0015156 | 0.0015156 | 0.0015156 | 0.0 | 0.04 Other | | 0.3401 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 220 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620572 -1588.3741 -1588.3741 -4089.3819 319.70186 -437.02391 -12150.824 -1588.3741 0 620600 -1588.4651 -1588.4651 781.69412 866.4429 1238.7167 239.92279 -1588.4651 0 620700 -1588.4738 -1588.4738 -323.89297 -344.78069 -69.307051 -557.59116 -1588.4738 0 620800 -1588.4741 -1588.4741 3.7260003 -1.6267882 7.7146607 5.0901285 -1588.4741 0 620900 -1588.4742 -1588.4742 -1.4077976 -2.2546377 -2.1153661 0.14661102 -1588.4742 0 621000 -1588.4742 -1588.4742 -3.0610645 -4.5569062 -2.8066993 -1.8195881 -1588.4742 0 621100 -1588.4742 -1588.4742 0.57213215 -0.19402538 1.2701561 0.64026567 -1588.4742 0 621200 -1588.4742 -1588.4742 0.030258322 0.12266558 -0.068161504 0.036270894 -1588.4742 0 621300 -1588.4742 -1588.4742 -0.0045782386 0.019144721 -0.053356976 0.02047754 -1588.4742 0 621400 -1588.4742 -1588.4742 -0.0011526193 0.012407669 -0.0096439668 -0.0062215598 -1588.4742 0 621500 -1588.4742 -1588.4742 -0.0062356486 -0.005880345 -0.0065630567 -0.0062635441 -1588.4742 0 621600 -1588.4742 -1588.4742 -0.00086272112 -0.00041105946 0.00033463991 -0.0025117438 -1588.4742 0 621700 -1588.4742 -1588.4742 -2.1055859e-07 -3.1587309e-07 -3.2182575e-07 6.0230715e-09 -1588.4742 0 621800 -1588.4742 -1588.4742 -1.8294527e-08 -1.3590096e-08 -5.1806779e-08 1.0513295e-08 -1588.4742 0 621813 -1588.4742 -1588.4742 -2.6171829e-09 -1.2805702e-08 -1.9804835e-08 2.4758988e-08 -1588.4742 0 Loop time of 2.77594 on 1 procs for 1241 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 = -1588.37413475 -1588.47416171 -1588.47416171 Force two-norm initial, final = 14.5518 4.61129e-11 Force max component initial, final = 13.9877 2.85037e-11 Final line search alpha, max atom move = 1 2.85037e-11 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9727 | 1.9727 | 1.9727 | 0.0 | 71.06 Neigh | 0.44064 | 0.44064 | 0.44064 | 0.0 | 15.87 Comm | 0.11522 | 0.11522 | 0.11522 | 0.0 | 4.15 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.01 Modify | 0.0015593 | 0.0015593 | 0.0015593 | 0.0 | 0.06 Other | | 0.2455 | | | 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: 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 = 246 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621813 -1589.3341 -1589.3341 -3714.9437 62.562987 -168.20333 -11039.191 -1589.3341 0 621900 -1589.4178 -1589.4178 -215.03119 -424.79112 44.608461 -264.9109 -1589.4178 0 622000 -1589.4186 -1589.4186 -4.4497828 -6.4566635 2.2184241 -9.111109 -1589.4186 0 622100 -1589.4186 -1589.4186 -4.9740893 -29.28164 10.951354 3.4080179 -1589.4186 0 622200 -1589.4186 -1589.4186 -0.43303572 0.013549604 1.4086815 -2.7213382 -1589.4186 0 622300 -1589.4186 -1589.4186 2.9730934 3.2881546 3.6652846 1.965841 -1589.4186 0 622400 -1589.4186 -1589.4186 -0.15188972 -0.58707697 0.22921153 -0.097803727 -1589.4186 0 622500 -1589.4186 -1589.4186 -0.020046204 -0.034672435 0.0014005202 -0.026866698 -1589.4186 0 622600 -1589.4186 -1589.4186 0.00039196378 0.0027030256 -0.0014749358 -5.2198399e-05 -1589.4186 0 622700 -1589.4186 -1589.4186 1.2677899e-06 -1.0062653e-06 -2.3199751e-06 7.1296102e-06 -1589.4186 0 622741 -1589.4186 -1589.4186 -7.6357182e-08 -3.8079401e-08 -5.7075713e-08 -1.3391643e-07 -1589.4186 0 Loop time of 2.45526 on 1 procs for 928 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 = -1589.33411831 -1589.41863523 -1589.41863523 Force two-norm initial, final = 13.2258 1.3398e-09 Force max component initial, final = 12.7018 2.67178e-10 Final line search alpha, max atom move = 1 2.67178e-10 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7527 | 1.7527 | 1.7527 | 0.0 | 71.39 Neigh | 0.29783 | 0.29783 | 0.29783 | 0.0 | 12.13 Comm | 0.087774 | 0.087774 | 0.087774 | 0.0 | 3.57 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.04 Other | | 0.3157 | | | 12.86 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: 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 = 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 : 622741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622741 -1590.1091 -1590.1091 -2934.7176 -324.82956 148.77286 -8628.096 -1590.1091 0 622800 -1590.1591 -1590.1591 975.15875 1064.7117 1591.9604 268.80416 -1590.1591 0 622900 -1590.1604 -1590.1604 -4.9090178 -1.4833253 -35.678718 22.43499 -1590.1604 0 623000 -1590.1605 -1590.1605 -12.646298 -3.4699631 -36.821006 2.352075 -1590.1605 0 623100 -1590.1605 -1590.1605 0.91408232 0.18695844 0.84552314 1.7097654 -1590.1605 0 623200 -1590.1605 -1590.1605 -0.070687849 0.11835693 -0.32269886 -0.0077216129 -1590.1605 0 623300 -1590.1605 -1590.1605 0.068367004 -0.07845854 0.22527782 0.058281729 -1590.1605 0 623400 -1590.1605 -1590.1605 -0.00083695695 -0.0023211708 0.0036194294 -0.0038091295 -1590.1605 0 623500 -1590.1605 -1590.1605 -4.5749797e-07 1.071069e-05 -2.9668392e-05 1.7585208e-05 -1590.1605 0 623600 -1590.1605 -1590.1605 2.2640895e-07 4.4735249e-07 1.7766271e-07 5.4211657e-08 -1590.1605 0 623603 -1590.1605 -1590.1605 -5.8253084e-08 -8.034515e-08 -4.4596033e-08 -4.981807e-08 -1590.1605 0 Loop time of 2.0028 on 1 procs for 862 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 = -1590.10913047 -1590.160467 -1590.160467 Force two-norm initial, final = 10.352 2.73551e-10 Force max component initial, final = 9.92328 9.23685e-11 Final line search alpha, max atom move = 1 9.23685e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4562 | 1.4562 | 1.4562 | 0.0 | 72.71 Neigh | 0.28716 | 0.28716 | 0.28716 | 0.0 | 14.34 Comm | 0.071139 | 0.071139 | 0.071139 | 0.0 | 3.55 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.05 Other | | 0.1871 | | | 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: 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 = 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 : 623603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623603 -1590.5468 -1590.5468 -1682.1004 -801.76491 520.21757 -4764.7539 -1590.5468 0 623700 -1590.5618 -1590.5618 -30.50293 23.716475 -52.286004 -62.93926 -1590.5618 0 623800 -1590.5619 -1590.5619 -8.0303438 -15.19616 -1.3433973 -7.5514744 -1590.5619 0 623900 -1590.562 -1590.562 0.71572253 0.34029283 5.6308819 -3.8240071 -1590.562 0 624000 -1590.562 -1590.562 0.012147626 -0.026023938 0.32243921 -0.25997239 -1590.562 0 624100 -1590.562 -1590.562 0.085133541 0.011963939 0.36076089 -0.11732421 -1590.562 0 624200 -1590.562 -1590.562 0.0010123476 3.6245654e-05 0.00088535181 0.0021154452 -1590.562 0 624294 -1590.562 -1590.562 3.6448252e-05 4.2603499e-05 4.2832959e-05 2.3908299e-05 -1590.562 0 Loop time of 2.57476 on 1 procs for 691 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 = -1590.54682373 -1590.56195114 -1590.56195114 Force two-norm initial, final = 5.81684 8.56429e-08 Force max component initial, final = 5.47826 4.92369e-08 Final line search alpha, max atom move = 1 4.92369e-08 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.884 | 1.884 | 1.884 | 0.0 | 73.17 Neigh | 0.38978 | 0.38978 | 0.38978 | 0.0 | 15.14 Comm | 0.10108 | 0.10108 | 0.10108 | 0.0 | 3.93 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.04 Other | | 0.1988 | | | 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: 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 = 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 : 624294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624294 -1590.55 -1590.55 -2.587058 -1199.8408 1012.7851 179.29457 -1590.55 0 624300 -1590.5501 -1590.5501 73.397651 222.16872 39.80437 -41.780139 -1590.5501 0 624400 -1590.5501 -1590.5501 -0.53113176 -0.65002343 -0.50504375 -0.43832811 -1590.5501 0 624500 -1590.5501 -1590.5501 -0.04183638 -0.035670856 -0.050260973 -0.039577312 -1590.5501 0 624600 -1590.5501 -1590.5501 -0.0052706842 -0.020894623 -0.011027734 0.016110304 -1590.5501 0 624690 -1590.5501 -1590.5501 8.5265097e-06 -0.0001987669 0.00022095013 3.3963035e-06 -1590.5501 0 Loop time of 1.36723 on 1 procs for 396 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 = -1590.54995399 -1590.55007806 -1590.55007806 Force two-norm initial, final = 1.81788 5.4242e-07 Force max component initial, final = 1.37927 2.53974e-07 Final line search alpha, max atom move = 1 2.53974e-07 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0304 | 1.0304 | 1.0304 | 0.0 | 75.36 Neigh | 0.11698 | 0.11698 | 0.11698 | 0.0 | 8.56 Comm | 0.053369 | 0.053369 | 0.053369 | 0.0 | 3.90 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.04 Other | | 0.1659 | | | 12.14 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: 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 = 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 : 624690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624690 -1590.1453 -1590.1453 1641.3349 -1571.1874 1492.7645 5002.4277 -1590.1453 0 624700 -1590.1573 -1590.1573 1129.3703 -656.43802 3305.6694 738.87961 -1590.1573 0 624800 -1590.1609 -1590.1609 -41.522993 -84.220444 -100.01443 59.665896 -1590.1609 0 624900 -1590.161 -1590.161 -10.531218 -12.587286 -15.777614 -3.2287552 -1590.161 0 625000 -1590.161 -1590.161 0.00063750879 -0.93880285 0.20686559 0.73384979 -1590.161 0 625100 -1590.161 -1590.161 0.22795383 0.17400411 0.28601391 0.22384347 -1590.161 0 625200 -1590.161 -1590.161 -0.48343797 1.3237914 -1.39706 -1.3770454 -1590.161 0 625300 -1590.161 -1590.161 0.047039073 0.16661625 -0.073413214 0.047914185 -1590.161 0 625400 -1590.161 -1590.161 -0.015386496 -0.012918674 -0.015420548 -0.017820267 -1590.161 0 625463 -1590.161 -1590.161 0.0034786014 0.002703255 0.0030453396 0.0046872094 -1590.161 0 Loop time of 1.71541 on 1 procs for 773 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 = -1590.14534166 -1590.16097652 -1590.16097652 Force two-norm initial, final = 6.49893 7.33219e-06 Force max component initial, final = 5.75053 5.38788e-06 Final line search alpha, max atom move = 1 5.38788e-06 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2088 | 1.2088 | 1.2088 | 0.0 | 70.46 Neigh | 0.2719 | 0.2719 | 0.2719 | 0.0 | 15.85 Comm | 0.074838 | 0.074838 | 0.074838 | 0.0 | 4.36 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.05 Other | | 0.1588 | | | 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: 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 = 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 : 625463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625463 -1589.4688 -1589.4688 2951.0093 -1628.4567 1765.3511 8716.1337 -1589.4688 0 625500 -1589.5101 -1589.5101 -325.29485 -800.05318 -3.580884 -172.25049 -1589.5101 0 625600 -1589.5128 -1589.5128 25.86466 12.890246 36.028125 28.675609 -1589.5128 0 625700 -1589.5129 -1589.5129 -2.6324483 -18.149802 -20.372955 30.625412 -1589.5129 0 625800 -1589.5129 -1589.5129 2.5903868 0.31775643 4.5844876 2.8689163 -1589.5129 0 625900 -1589.5129 -1589.5129 0.30411614 0.47577412 -0.010276096 0.44685041 -1589.5129 0 626000 -1589.5129 -1589.5129 0.16361909 -0.038698206 0.24371997 0.2858355 -1589.5129 0 626100 -1589.5129 -1589.5129 0.016666543 0.02396384 -0.00047853872 0.026514327 -1589.5129 0 626200 -1589.5129 -1589.5129 0.015178573 0.029430702 0.033995999 -0.017890982 -1589.5129 0 626300 -1589.5129 -1589.5129 6.8640061e-06 5.8986924e-06 4.9156246e-06 9.7777015e-06 -1589.5129 0 626400 -1589.5129 -1589.5129 -1.4886707e-08 1.5889997e-07 -4.7155427e-07 2.6799418e-07 -1589.5129 0 626416 -1589.5129 -1589.5129 1.3070406e-07 1.3013298e-07 -7.8594661e-08 3.4057388e-07 -1589.5129 0 Loop time of 2.34657 on 1 procs for 953 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 = -1589.46882355 -1589.51289622 -1589.51289622 Force two-norm initial, final = 10.802 4.31013e-10 Force max component initial, final = 10.0212 3.91541e-10 Final line search alpha, max atom move = 1 3.91541e-10 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6513 | 1.6513 | 1.6513 | 0.0 | 70.37 Neigh | 0.40813 | 0.40813 | 0.40813 | 0.0 | 17.39 Comm | 0.088104 | 0.088104 | 0.088104 | 0.0 | 3.75 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.0010886 | 0.0010886 | 0.0010886 | 0.0 | 0.05 Other | | 0.1977 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 225 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 : 626416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626416 -1588.6816 -1588.6816 3550.8736 -1691.1927 1803.7118 10540.102 -1588.6816 0 626500 -1588.7435 -1588.7435 141.37879 346.67772 -40.442873 117.90152 -1588.7435 0 626600 -1588.7441 -1588.7441 62.370558 77.485857 126.31499 -16.68917 -1588.7441 0 626700 -1588.7441 -1588.7441 11.205098 20.222015 1.5468833 11.846394 -1588.7441 0 626800 -1588.7441 -1588.7441 1.3073735 1.398477 3.8186638 -1.2950204 -1588.7441 0 626900 -1588.7441 -1588.7441 -0.027763003 -0.025098118 -0.032735635 -0.025455256 -1588.7441 0 627000 -1588.7441 -1588.7441 7.3130179e-05 0.00013274799 4.3410708e-05 4.3231845e-05 -1588.7441 0 627100 -1588.7441 -1588.7441 -2.1190699e-06 3.7701165e-06 -2.2707965e-06 -7.8565298e-06 -1588.7441 0 627200 -1588.7441 -1588.7441 7.1207249e-08 1.0683034e-07 1.1432667e-07 -7.5352622e-09 -1588.7441 0 627227 -1588.7441 -1588.7441 6.0240874e-08 5.9673196e-08 3.5159759e-08 8.5889667e-08 -1588.7441 0 Loop time of 2.37363 on 1 procs for 811 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 = -1588.68163062 -1588.74413564 -1588.74413564 Force two-norm initial, final = 12.946 1.27909e-10 Force max component initial, final = 12.1217 9.87714e-11 Final line search alpha, max atom move = 1 9.87714e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7089 | 1.7089 | 1.7089 | 0.0 | 72.00 Neigh | 0.35463 | 0.35463 | 0.35463 | 0.0 | 14.94 Comm | 0.096025 | 0.096025 | 0.096025 | 0.0 | 4.05 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.011168 | 0.011168 | 0.011168 | 0.0 | 0.47 Other | | 0.2027 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 627227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627227 -1587.8962 -1587.8962 3686.232 -1567.9257 1692.9629 10933.659 -1587.8962 0 627300 -1587.961 -1587.961 -36.83848 -32.696202 -42.797107 -35.022131 -1587.961 0 627400 -1587.962 -1587.962 16.131517 -15.587555 9.6118044 54.370302 -1587.962 0 627500 -1587.962 -1587.962 46.474745 29.896675 52.345757 57.181803 -1587.962 0 627600 -1587.962 -1587.962 -0.17513371 -0.078280044 -0.20913104 -0.23799004 -1587.962 0 627700 -1587.962 -1587.962 0.22709879 0.27101663 1.3339415 -0.92366178 -1587.962 0 627800 -1587.962 -1587.962 -0.020694323 0.036884697 -0.011066534 -0.087901133 -1587.962 0 627900 -1587.962 -1587.962 0.0021284804 -0.0085623297 -0.00045000184 0.015397773 -1587.962 0 628000 -1587.962 -1587.962 -0.0029071442 -0.012694881 0.014182963 -0.010209514 -1587.962 0 628100 -1587.962 -1587.962 -0.00054709797 -0.0020980765 7.7488861e-05 0.00037929377 -1587.962 0 628200 -1587.962 -1587.962 -0.00088180193 -0.00082675318 0.0010039309 -0.0028225835 -1587.962 0 628300 -1587.962 -1587.962 -0.013603161 -0.01204337 -0.021839436 -0.006926678 -1587.962 0 628373 -1587.962 -1587.962 9.4558086e-05 -5.7056023e-05 2.6220261e-05 0.00031451002 -1587.962 0 Loop time of 3.88157 on 1 procs for 1146 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 = -1587.89615951 -1587.96200036 -1587.96200036 Force two-norm initial, final = 13.3607 3.70444e-07 Force max component initial, final = 12.5787 3.61811e-07 Final line search alpha, max atom move = 1 3.61811e-07 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.925 | 2.925 | 2.925 | 0.0 | 75.36 Neigh | 0.42534 | 0.42534 | 0.42534 | 0.0 | 10.96 Comm | 0.17255 | 0.17255 | 0.17255 | 0.0 | 4.45 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.01 Modify | 0.0014174 | 0.0014174 | 0.0014174 | 0.0 | 0.04 Other | | 0.357 | | | 9.20 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: 59623 ave 59623 max 59623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59623 Ave neighs/atom = 513.991 Neighbor list builds = 203 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 : 628373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628373 -1587.1807 -1587.1807 3449.1435 -1429.4609 1472.7403 10304.151 -1587.1807 0 628400 -1587.2334 -1587.2334 154.74649 -89.922767 53.742976 500.41925 -1587.2334 0 628500 -1587.238 -1587.238 -93.936573 118.1167 -279.53518 -120.39125 -1587.238 0 628600 -1587.2381 -1587.2381 -6.4791145 12.678077 -27.80172 -4.3137011 -1587.2381 0 628700 -1587.2381 -1587.2381 -15.456898 -11.489712 -7.8057312 -27.07525 -1587.2381 0 628800 -1587.2381 -1587.2381 0.58583854 -0.41455601 1.3758626 0.79620907 -1587.2381 0 628900 -1587.2381 -1587.2381 0.023336562 0.30102346 0.16123035 -0.39224412 -1587.2381 0 628987 -1587.2381 -1587.2381 -0.43291881 -0.1590035 -0.59614991 -0.54360302 -1587.2381 0 Loop time of 1.80934 on 1 procs for 614 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 = -1587.18072767 -1587.23814756 -1587.23814756 Force two-norm initial, final = 12.5552 0.00110657 Force max component initial, final = 11.8589 0.000686305 Final line search alpha, max atom move = 1 0.000686305 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2323 | 1.2323 | 1.2323 | 0.0 | 68.11 Neigh | 0.30297 | 0.30297 | 0.30297 | 0.0 | 16.75 Comm | 0.088671 | 0.088671 | 0.088671 | 0.0 | 4.90 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.04 Other | | 0.1845 | | | 10.20 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: 59639 ave 59639 max 59639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59639 Ave neighs/atom = 514.129 Neighbor list builds = 179 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 : 628987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628987 -1586.567 -1586.567 2984.9119 -1223.8959 1233.1812 8945.4505 -1586.567 0 629000 -1586.6023 -1586.6023 464.76498 238.49325 487.48646 668.31524 -1586.6023 0 629100 -1586.6106 -1586.6106 -150.92813 -75.703322 -220.85352 -156.22756 -1586.6106 0 629200 -1586.6106 -1586.6106 -4.626472 -5.8282654 -3.4514553 -4.5996954 -1586.6106 0 629300 -1586.6106 -1586.6106 6.9232997 57.434782 -23.031231 -13.633652 -1586.6106 0 629400 -1586.6106 -1586.6106 -2.4375144 -1.806299 -3.2711369 -2.2351074 -1586.6106 0 629500 -1586.6106 -1586.6106 -0.15664681 -0.41147284 -0.092429579 0.03396198 -1586.6106 0 629600 -1586.6106 -1586.6106 -0.15746314 -0.15661296 0.03168267 -0.34745912 -1586.6106 0 629700 -1586.6106 -1586.6106 0.091049815 0.044138684 0.14345061 0.085560153 -1586.6106 0 629800 -1586.6106 -1586.6106 0.0082221619 0.034839336 0.024460676 -0.034633527 -1586.6106 0 629900 -1586.6106 -1586.6106 0.0002005569 0.00023646834 0.00025633882 0.00010886355 -1586.6106 0 629979 -1586.6106 -1586.6106 2.9209377e-06 4.2416323e-06 4.7716411e-06 -2.5046015e-07 -1586.6106 0 Loop time of 3.1972 on 1 procs for 992 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 = -1586.56702891 -1586.61064583 -1586.61064583 Force two-norm initial, final = 10.8899 7.60273e-09 Force max component initial, final = 10.2988 5.49506e-09 Final line search alpha, max atom move = 1 5.49506e-09 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4201 | 2.4201 | 2.4201 | 0.0 | 75.69 Neigh | 0.45479 | 0.45479 | 0.45479 | 0.0 | 14.22 Comm | 0.081927 | 0.081927 | 0.081927 | 0.0 | 2.56 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.01 Modify | 0.0012584 | 0.0012584 | 0.0012584 | 0.0 | 0.04 Other | | 0.2388 | | | 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: 59551 ave 59551 max 59551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59551 Ave neighs/atom = 513.371 Neighbor list builds = 195 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629979 -1586.0709 -1586.0709 2437.5464 -970.24031 976.06948 7306.8101 -1586.0709 0 630000 -1586.0972 -1586.0972 367.59567 -390.04201 951.83845 540.99056 -1586.0972 0 630100 -1586.1001 -1586.1001 -41.67158 -66.335239 -16.500061 -42.179441 -1586.1001 0 630200 -1586.1001 -1586.1001 0.42823431 -2.4494803 5.4643918 -1.7302086 -1586.1001 0 630300 -1586.1001 -1586.1001 -2.1815206 -2.2187564 -2.9335406 -1.3922647 -1586.1001 0 630379 -1586.1001 -1586.1001 0.057946236 0.24266608 -0.21995665 0.15112928 -1586.1001 0 Loop time of 1.73976 on 1 procs for 400 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 = -1586.07086952 -1586.10009326 -1586.10009326 Force two-norm initial, final = 8.8835 0.00071445 Force max component initial, final = 8.41492 0.000279554 Final line search alpha, max atom move = 1 0.000279554 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1581 | 1.1581 | 1.1581 | 0.0 | 66.57 Neigh | 0.36198 | 0.36198 | 0.36198 | 0.0 | 20.81 Comm | 0.048631 | 0.048631 | 0.048631 | 0.0 | 2.80 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.03 Other | | 0.1704 | | | 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: 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 = 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 : 630379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630379 -1585.6974 -1585.6974 1824.559 -750.80601 714.38078 5510.1021 -1585.6974 0 630400 -1585.7125 -1585.7125 -870.6155 -478.32352 -1394.8381 -738.68487 -1585.7125 0 630500 -1585.7142 -1585.7142 18.161656 8.5546296 28.14585 17.784489 -1585.7142 0 630600 -1585.7142 -1585.7142 -4.7070552 -9.5777439 -3.8754799 -0.66794192 -1585.7142 0 630700 -1585.7142 -1585.7142 0.53175071 -0.4522342 1.5925004 0.45498593 -1585.7142 0 630800 -1585.7142 -1585.7142 5.9551531 5.2538132 15.839256 -3.2276097 -1585.7142 0 630900 -1585.7142 -1585.7142 0.063593829 0.58959256 1.3174951 -1.7163062 -1585.7142 0 631000 -1585.7142 -1585.7142 -0.013546414 0.20325458 -0.16684082 -0.077053006 -1585.7142 0 631100 -1585.7142 -1585.7142 -1.2047352e-05 0.00054547098 -0.00064259608 6.0983042e-05 -1585.7142 0 631200 -1585.7142 -1585.7142 -1.098764e-08 2.8324897e-07 -3.8623234e-07 7.0020451e-08 -1585.7142 0 631281 -1585.7142 -1585.7142 3.9750209e-08 4.0609233e-08 4.8711804e-08 2.9929591e-08 -1585.7142 0 Loop time of 2.68655 on 1 procs for 902 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 = -1585.69737078 -1585.71420355 -1585.71420355 Force two-norm initial, final = 6.69721 1.2774e-10 Force max component initial, final = 6.34741 5.61244e-11 Final line search alpha, max atom move = 1 5.61244e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9698 | 1.9698 | 1.9698 | 0.0 | 73.32 Neigh | 0.34286 | 0.34286 | 0.34286 | 0.0 | 12.76 Comm | 0.087784 | 0.087784 | 0.087784 | 0.0 | 3.27 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.04 Other | | 0.2847 | | | 10.60 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: 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 = 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 : 631281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631281 -1585.4496 -1585.4496 1174.8565 -574.16353 457.03736 3641.6957 -1585.4496 0 631300 -1585.4561 -1585.4561 -597.79307 -729.19239 -413.918 -650.26881 -1585.4561 0 631400 -1585.457 -1585.457 -3.5463953 -17.541344 43.22554 -36.323382 -1585.457 0 631500 -1585.457 -1585.457 -5.9109234 -11.871726 -4.7885535 -1.0724907 -1585.457 0 631600 -1585.457 -1585.457 0.83402006 0.28823368 0.95039812 1.2634284 -1585.457 0 631700 -1585.457 -1585.457 -0.25659031 -0.45874625 0.11484486 -0.42586955 -1585.457 0 631800 -1585.457 -1585.457 0.25755102 0.44847441 0.092126962 0.23205168 -1585.457 0 631900 -1585.457 -1585.457 0.0088329232 0.074647993 -0.024809033 -0.023340191 -1585.457 0 632000 -1585.457 -1585.457 0.060747335 -0.22959087 -0.018894275 0.43072715 -1585.457 0 632100 -1585.457 -1585.457 -0.01374396 -0.010341842 -0.018288535 -0.012601503 -1585.457 0 632200 -1585.457 -1585.457 -5.2885692e-05 -5.1264561e-05 -5.2999897e-05 -5.4392617e-05 -1585.457 0 632300 -1585.457 -1585.457 -1.1217536e-07 -2.8614351e-07 -1.7157063e-07 1.2118806e-07 -1585.457 0 632364 -1585.457 -1585.457 -1.4103974e-06 -1.173584e-06 -2.8427033e-06 -2.1490481e-07 -1585.457 0 Loop time of 3.59673 on 1 procs for 1083 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 = -1585.44956839 -1585.45702321 -1585.45702321 Force two-norm initial, final = 4.43698 3.58281e-09 Force max component initial, final = 4.19595 3.27575e-09 Final line search alpha, max atom move = 1 3.27575e-09 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7413 | 2.7413 | 2.7413 | 0.0 | 76.22 Neigh | 0.37598 | 0.37598 | 0.37598 | 0.0 | 10.45 Comm | 0.15124 | 0.15124 | 0.15124 | 0.0 | 4.20 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.01 Modify | 0.0014553 | 0.0014553 | 0.0014553 | 0.0 | 0.04 Other | | 0.3264 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 632364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632364 -1585.3274 -1585.3274 619.45395 -216.25908 227.53452 1847.0864 -1585.3274 0 632400 -1585.3291 -1585.3291 -25.396666 -30.950647 -31.441287 -13.798065 -1585.3291 0 632500 -1585.3293 -1585.3293 3.1161027 4.3505831 3.1909873 1.8067376 -1585.3293 0 632600 -1585.3293 -1585.3293 0.52616352 0.56344644 0.74526742 0.26977671 -1585.3293 0 632700 -1585.3293 -1585.3293 0.21770501 0.90697327 0.42104191 -0.67490016 -1585.3293 0 632800 -1585.3293 -1585.3293 0.02834029 0.061048271 0.12011687 -0.09614427 -1585.3293 0 632889 -1585.3293 -1585.3293 0.08856985 0.10543633 0.11062417 0.049649058 -1585.3293 0 Loop time of 1.82126 on 1 procs for 525 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 = -1585.32735256 -1585.32927151 -1585.32927151 Force two-norm initial, final = 2.23509 0.000190693 Force max component initial, final = 2.12849 0.000127487 Final line search alpha, max atom move = 1 0.000127487 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2787 | 1.2787 | 1.2787 | 0.0 | 70.21 Neigh | 0.30315 | 0.30315 | 0.30315 | 0.0 | 16.64 Comm | 0.040204 | 0.040204 | 0.040204 | 0.0 | 2.21 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.04 Other | | 0.1984 | | | 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: 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 = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632889 -1585.3308 -1585.3308 -24.91317 -25.743261 -9.4639393 -39.532308 -1585.3308 0 632900 -1585.3308 -1585.3308 4.9405058 -3.5702364 5.6546361 12.737118 -1585.3308 0 633000 -1585.3308 -1585.3308 -1.0706129 -1.8591585 0.81335146 -2.1660316 -1585.3308 0 633100 -1585.3308 -1585.3308 -0.16176644 -0.36343404 0.04227268 -0.16413795 -1585.3308 0 633200 -1585.3308 -1585.3308 -0.25758177 -0.16375028 -0.44922371 -0.1597713 -1585.3308 0 633300 -1585.3308 -1585.3308 -0.0063466397 -0.083994285 0.048732871 0.016221495 -1585.3308 0 633328 -1585.3308 -1585.3308 -0.0012494151 -0.0015485096 -0.0016122493 -0.0005874865 -1585.3308 0 Loop time of 1.33528 on 1 procs for 439 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 = -1585.33080336 -1585.33080362 -1585.33080362 Force two-norm initial, final = 0.0555434 6.89175e-06 Force max component initial, final = 0.0455584 1.85801e-06 Final line search alpha, max atom move = 1 1.85801e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1637 | 1.1637 | 1.1637 | 0.0 | 87.15 Neigh | 0.0064392 | 0.0064392 | 0.0064392 | 0.0 | 0.48 Comm | 0.026649 | 0.026649 | 0.026649 | 0.0 | 2.00 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.04 Other | | 0.1378 | | | 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: 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 = 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 : 633328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633328 -1585.4597 -1585.4597 -609.21402 302.55745 -239.40353 -1890.796 -1585.4597 0 633400 -1585.4616 -1585.4616 2.6635041 12.819381 -5.7458384 0.91696995 -1585.4616 0 633500 -1585.4616 -1585.4616 0.030231823 -1.4265206 -0.49024345 2.0074596 -1585.4616 0 633600 -1585.4616 -1585.4616 -0.096179823 -0.74817974 -0.021439351 0.48107962 -1585.4616 0 633700 -1585.4616 -1585.4616 0.053445631 0.06492627 0.045762352 0.049648271 -1585.4616 0 633779 -1585.4616 -1585.4616 -0.011229469 -0.07127891 0.0020860038 0.035504499 -1585.4616 0 Loop time of 1.09577 on 1 procs for 451 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1585.45973153 -1585.46164895 -1585.46164895 Force two-norm initial, final = 2.29434 9.26686e-05 Force max component initial, final = 2.17902 8.21373e-05 Final line search alpha, max atom move = 1 8.21373e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78221 | 0.78221 | 0.78221 | 0.0 | 71.39 Neigh | 0.19851 | 0.19851 | 0.19851 | 0.0 | 18.12 Comm | 0.033607 | 0.033607 | 0.033607 | 0.0 | 3.07 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.05 Other | | 0.08076 | | | 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: 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 = 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 : 633779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633779 -1585.7143 -1585.7143 -1119.2318 551.97603 -438.31622 -3471.3553 -1585.7143 0 633800 -1585.7206 -1585.7206 -272.41099 338.92534 -1041.2422 -114.91612 -1585.7206 0 633900 -1585.7215 -1585.7215 11.408583 -6.2569803 70.3087 -29.82597 -1585.7215 0 634000 -1585.7215 -1585.7215 2.7762115 12.6726 14.140645 -18.484611 -1585.7215 0 634100 -1585.7215 -1585.7215 0.59635166 2.1322615 2.1045614 -2.4477679 -1585.7215 0 634200 -1585.7215 -1585.7215 -0.14387151 -0.37826184 0.1238499 -0.17720259 -1585.7215 0 634300 -1585.7215 -1585.7215 0.34037562 0.39966333 0.47100593 0.1504576 -1585.7215 0 634379 -1585.7215 -1585.7215 0.17068509 -0.022528481 0.40664259 0.12794118 -1585.7215 0 Loop time of 1.93099 on 1 procs for 600 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 = -1585.71425807 -1585.72148495 -1585.72148495 Force two-norm initial, final = 4.2294 0.000531167 Force max component initial, final = 4.00021 0.000468537 Final line search alpha, max atom move = 1 0.000468537 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2943 | 1.2943 | 1.2943 | 0.0 | 67.03 Neigh | 0.36784 | 0.36784 | 0.36784 | 0.0 | 19.05 Comm | 0.059401 | 0.059401 | 0.059401 | 0.0 | 3.08 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.04 Other | | 0.2085 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 634379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634379 -1586.0931 -1586.0931 -1693.1045 684.86703 -651.98752 -5112.1931 -1586.0931 0 634400 -1586.1074 -1586.1074 -767.34765 -1541.6334 -646.21081 -114.19869 -1586.1074 0 634500 -1586.109 -1586.109 150.0469 365.00252 -294.00043 379.13861 -1586.109 0 634600 -1586.1091 -1586.1091 1.3621423 6.9690994 0.74318583 -3.6258582 -1586.1091 0 634700 -1586.1091 -1586.1091 8.6571865 3.4691157 5.350688 17.151756 -1586.1091 0 634800 -1586.1091 -1586.1091 -2.9092308 -0.53361759 -3.2559505 -4.9381244 -1586.1091 0 634873 -1586.1091 -1586.1091 0.38461015 0.54960338 -0.0039856845 0.60821276 -1586.1091 0 Loop time of 1.82646 on 1 procs for 494 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 = -1586.09313686 -1586.1090849 -1586.1090849 Force two-norm initial, final = 6.20874 0.000972453 Force max component initial, final = 5.89023 0.000700785 Final line search alpha, max atom move = 1 0.000700785 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1262 | 1.1262 | 1.1262 | 0.0 | 61.66 Neigh | 0.44169 | 0.44169 | 0.44169 | 0.0 | 24.18 Comm | 0.076062 | 0.076062 | 0.076062 | 0.0 | 4.16 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.04 Other | | 0.1817 | | | 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: 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 = 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 : 634873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634873 -1586.5946 -1586.5946 -2199.2009 831.9031 -843.89511 -6585.6107 -1586.5946 0 634900 -1586.6191 -1586.6191 -791.18357 -1152.8392 -880.00839 -340.70307 -1586.6191 0 635000 -1586.6217 -1586.6217 -10.503468 -20.902901 3.4373589 -14.044861 -1586.6217 0 635100 -1586.6219 -1586.6219 1.6065355 9.9905764 -1.0353557 -4.1356141 -1586.6219 0 635200 -1586.6219 -1586.6219 1.0767123 1.7949875 0.71276979 0.72237963 -1586.6219 0 635300 -1586.6219 -1586.6219 2.4356685 3.9140568 3.646073 -0.25312432 -1586.6219 0 635400 -1586.6219 -1586.6219 0.0113744 0.014803397 0.011885126 0.0074346763 -1586.6219 0 635469 -1586.6219 -1586.6219 0.00012619523 -0.00019254476 -0.00022707131 0.00079820174 -1586.6219 0 Loop time of 1.62817 on 1 procs for 596 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 = -1586.59463215 -1586.62187956 -1586.62187956 Force two-norm initial, final = 7.99588 1.02885e-06 Force max component initial, final = 7.58635 9.19509e-07 Final line search alpha, max atom move = 1 9.19509e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1863 | 1.1863 | 1.1863 | 0.0 | 72.86 Neigh | 0.24646 | 0.24646 | 0.24646 | 0.0 | 15.14 Comm | 0.046437 | 0.046437 | 0.046437 | 0.0 | 2.85 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.05 Other | | 0.148 | | | 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: 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 = 150 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635469 -1587.2112 -1587.2112 -2625.9103 1074.804 -1034.0166 -7918.5182 -1587.2112 0 635500 -1587.2474 -1587.2474 -336.08929 229.76691 -909.50428 -328.53051 -1587.2474 0 635600 -1587.2511 -1587.2511 -119.91306 -214.78507 175.13239 -320.0865 -1587.2511 0 635700 -1587.2513 -1587.2513 6.8577746 53.02242 -58.645076 26.195979 -1587.2513 0 635800 -1587.2513 -1587.2513 -1.9212164 -2.3167145 -1.4145018 -2.0324329 -1587.2513 0 635900 -1587.2513 -1587.2513 1.8033486 1.8977233 2.8327733 0.67954906 -1587.2513 0 636000 -1587.2513 -1587.2513 0.075831873 0.56335447 -0.55740365 0.22154481 -1587.2513 0 636100 -1587.2513 -1587.2513 0.015977043 0.022906697 0.013568149 0.011456284 -1587.2513 0 636200 -1587.2513 -1587.2513 -0.0018557559 0.0071509139 0.018521709 -0.031239891 -1587.2513 0 636300 -1587.2513 -1587.2513 -2.9601004e-06 -5.0831032e-06 -1.0931474e-06 -2.7040505e-06 -1587.2513 0 636400 -1587.2513 -1587.2513 7.032674e-08 3.9517174e-08 4.8121926e-08 1.2334112e-07 -1587.2513 0 636418 -1587.2513 -1587.2513 -3.7055778e-08 -3.6375113e-07 -8.716164e-08 3.3974544e-07 -1587.2513 0 Loop time of 2.39691 on 1 procs for 949 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 = -1587.21123686 -1587.25128117 -1587.25128117 Force two-norm initial, final = 9.62764 5.89752e-10 Force max component initial, final = 9.11939 4.18757e-10 Final line search alpha, max atom move = 1 4.18757e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6462 | 1.6462 | 1.6462 | 0.0 | 68.68 Neigh | 0.39381 | 0.39381 | 0.39381 | 0.0 | 16.43 Comm | 0.086283 | 0.086283 | 0.086283 | 0.0 | 3.60 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.01 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.05 Other | | 0.2692 | | | 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: 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 = 252 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 : 636418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636418 -1587.925 -1587.925 -2987.1117 1232.9446 -1256.4046 -8937.875 -1587.925 0 636500 -1587.9759 -1587.9759 114.22279 53.364226 121.33436 167.96977 -1587.9759 0 636600 -1587.977 -1587.977 -153.27104 -204.48479 -65.112651 -190.21569 -1587.977 0 636700 -1587.9771 -1587.9771 -12.660984 -14.15366 -13.719806 -10.109485 -1587.9771 0 636800 -1587.9771 -1587.9771 -0.16966797 1.4404122 -1.7238192 -0.22559694 -1587.9771 0 636900 -1587.9771 -1587.9771 -0.037633961 -0.15329316 0.02142513 0.018966147 -1587.9771 0 637000 -1587.9771 -1587.9771 0.0040950762 0.0052789618 -0.0031015611 0.010107828 -1587.9771 0 637100 -1587.9771 -1587.9771 -0.00053252403 -0.0028540649 -8.0327422e-05 0.0013368202 -1587.9771 0 637200 -1587.9771 -1587.9771 4.5434016e-07 5.4142562e-07 6.5364024e-07 1.6795463e-07 -1587.9771 0 637269 -1587.9771 -1587.9771 -5.7217639e-08 -4.2723328e-08 -2.6933154e-08 -1.0199643e-07 -1587.9771 0 Loop time of 2.63192 on 1 procs for 851 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 = -1587.92499088 -1587.97707253 -1587.97707253 Force two-norm initial, final = 10.8856 1.50309e-10 Force max component initial, final = 10.2901 1.17433e-10 Final line search alpha, max atom move = 1 1.17433e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9714 | 1.9714 | 1.9714 | 0.0 | 74.90 Neigh | 0.32342 | 0.32342 | 0.32342 | 0.0 | 12.29 Comm | 0.10042 | 0.10042 | 0.10042 | 0.0 | 3.82 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0011694 | 0.0011694 | 0.0011694 | 0.0 | 0.04 Other | | 0.2353 | | | 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: 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 = 211 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637269 -1588.7009 -1588.7009 -3240.0911 1288.9784 -1455.7483 -9553.5033 -1588.7009 0 637300 -1588.7561 -1588.7561 -1941.093 -1867.4246 -3052.2383 -903.616 -1588.7561 0 637400 -1588.7603 -1588.7603 -171.66649 -32.443747 -313.70716 -168.84858 -1588.7603 0 637500 -1588.7606 -1588.7606 48.333305 -44.928298 -10.365327 200.29354 -1588.7606 0 637600 -1588.7606 -1588.7606 2.0768625 -3.6457613 3.2528364 6.6235125 -1588.7606 0 637700 -1588.7606 -1588.7606 -0.32685455 -0.94746172 0.57657888 -0.60968082 -1588.7606 0 637800 -1588.7606 -1588.7606 -0.21994355 0.013746146 -0.69727439 0.023697588 -1588.7606 0 637900 -1588.7606 -1588.7606 0.19967445 0.10844004 0.2808679 0.20971539 -1588.7606 0 638000 -1588.7606 -1588.7606 0.21249544 0.35378027 0.20760114 0.076104918 -1588.7606 0 638100 -1588.7606 -1588.7606 0.008045219 0.023190335 0.011938116 -0.010992794 -1588.7606 0 638200 -1588.7606 -1588.7606 8.371086e-06 -0.000555797 0.00095065623 -0.00036974598 -1588.7606 0 638280 -1588.7606 -1588.7606 1.4152469e-05 -2.9342394e-05 2.649594e-05 4.5303861e-05 -1588.7606 0 Loop time of 3.41287 on 1 procs for 1011 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 = -1588.7008832 -1588.76060874 -1588.76060874 Force two-norm initial, final = 11.6445 7.03288e-08 Force max component initial, final = 10.995 5.21423e-08 Final line search alpha, max atom move = 1 5.21423e-08 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5522 | 2.5522 | 2.5522 | 0.0 | 74.78 Neigh | 0.36467 | 0.36467 | 0.36467 | 0.0 | 10.69 Comm | 0.14243 | 0.14243 | 0.14243 | 0.0 | 4.17 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Modify | 0.0013583 | 0.0013583 | 0.0013583 | 0.0 | 0.04 Other | | 0.352 | | | 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: 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 = 230 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638280 -1589.4735 -1589.4735 -3098.595 1407.3211 -1539.7608 -9163.3452 -1589.4735 0 638300 -1589.5217 -1589.5217 -23.797145 -452.01145 -407.57656 788.19658 -1589.5217 0 638400 -1589.5299 -1589.5299 68.024103 83.563068 -131.92465 252.4339 -1589.5299 0 638500 -1589.5301 -1589.5301 -7.6349964 -6.354496 -3.9342775 -12.616216 -1589.5301 0 638600 -1589.5301 -1589.5301 3.1687031 0.75530871 3.0320413 5.7187593 -1589.5301 0 638700 -1589.5301 -1589.5301 0.017232041 -0.030755789 0.041582682 0.040869229 -1589.5301 0 638800 -1589.5301 -1589.5301 0.00011783979 -0.00046071292 -0.00036458583 0.0011788181 -1589.5301 0 638900 -1589.5301 -1589.5301 0.00042527524 -0.00028153812 0.0015087365 4.8627281e-05 -1589.5301 0 639000 -1589.5301 -1589.5301 -4.4953516e-05 0.00014823037 -0.00024906296 -3.4027957e-05 -1589.5301 0 639070 -1589.5301 -1589.5301 -9.6204801e-08 -1.19486e-07 -1.1682659e-07 -5.2301807e-08 -1589.5301 0 Loop time of 2.07758 on 1 procs for 790 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 = -1589.47345281 -1589.53006694 -1589.53006694 Force two-norm initial, final = 11.2336 2.54073e-10 Force max component initial, final = 10.5421 1.37395e-10 Final line search alpha, max atom move = 1 1.37395e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5262 | 1.5262 | 1.5262 | 0.0 | 73.46 Neigh | 0.27089 | 0.27089 | 0.27089 | 0.0 | 13.04 Comm | 0.080168 | 0.080168 | 0.080168 | 0.0 | 3.86 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.05 Other | | 0.1991 | | | 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: 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 = 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 : 639070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639070 -1590.1363 -1590.1363 -2658.4093 1378.7258 -1551.0805 -7802.8733 -1590.1363 0 639100 -1590.1731 -1590.1731 131.56556 -215.21447 629.64622 -19.735079 -1590.1731 0 639200 -1590.1766 -1590.1766 89.336465 18.08092 159.78441 90.144067 -1590.1766 0 639300 -1590.1768 -1590.1768 13.180576 -35.923473 48.45339 27.01181 -1590.1768 0 639400 -1590.1768 -1590.1768 3.6477138 3.2880751 4.2758832 3.3791829 -1590.1768 0 639500 -1590.1768 -1590.1768 0.17936996 1.437849 -1.0405791 0.14083998 -1590.1768 0 639600 -1590.1768 -1590.1768 -0.18331458 -0.32505304 -0.10729977 -0.11759093 -1590.1768 0 639700 -1590.1768 -1590.1768 -0.1191614 -0.080841642 -0.18152958 -0.095112976 -1590.1768 0 639800 -1590.1768 -1590.1768 -0.0032827256 -0.024840465 -0.0048027419 0.01979503 -1590.1768 0 639900 -1590.1768 -1590.1768 0.0006691152 0.001003683 0.00033311664 0.00067054593 -1590.1768 0 640000 -1590.1768 -1590.1768 4.2169878e-08 4.8199315e-08 2.3185335e-07 -1.5354303e-07 -1590.1768 0 640100 -1590.1768 -1590.1768 -5.9235923e-07 -8.4584133e-07 -6.9183943e-08 -8.6205243e-07 -1590.1768 0 640107 -1590.1768 -1590.1768 -3.9924618e-08 -1.1566231e-07 -1.6564532e-07 1.6153378e-07 -1590.1768 0 Loop time of 3.69163 on 1 procs for 1037 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 = -1590.13633273 -1590.17678418 -1590.17678418 Force two-norm initial, final = 9.63996 3.46645e-10 Force max component initial, final = 8.97377 1.90467e-10 Final line search alpha, max atom move = 1 1.90467e-10 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6821 | 2.6821 | 2.6821 | 0.0 | 72.65 Neigh | 0.52755 | 0.52755 | 0.52755 | 0.0 | 14.29 Comm | 0.14866 | 0.14866 | 0.14866 | 0.0 | 4.03 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.0012481 | 0.0012481 | 0.0012481 | 0.0 | 0.03 Other | | 0.3317 | | | 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 230 Dangerous builds = 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 : 640107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640107 -1590.549 -1590.549 -1595.2691 1344.8778 -1421.2078 -4709.4774 -1590.549 0 640200 -1590.5638 -1590.5638 54.190941 -1.4493058 81.395151 82.626978 -1590.5638 0 640300 -1590.5639 -1590.5639 1.2832808 1.2200851 1.3642331 1.2655243 -1590.5639 0 640400 -1590.5639 -1590.5639 -1.7039268 -7.6501389 5.1158803 -2.5775216 -1590.5639 0 640500 -1590.5639 -1590.5639 -0.50556769 0.17809671 0.30449289 -1.9992927 -1590.5639 0 640600 -1590.5639 -1590.5639 -0.17016487 0.6096056 0.15470053 -1.2748007 -1590.5639 0 640700 -1590.5639 -1590.5639 0.44929047 0.4033672 0.68956109 0.25494312 -1590.5639 0 640800 -1590.5639 -1590.5639 0.26537206 0.077417168 0.16037577 0.55832324 -1590.5639 0 640900 -1590.5639 -1590.5639 0.00096980199 0.0018599553 0.006094897 -0.0050454463 -1590.5639 0 641000 -1590.5639 -1590.5639 4.1848455e-05 -6.0972121e-06 0.00010585034 2.5792242e-05 -1590.5639 0 641019 -1590.5639 -1590.5639 -3.1633843e-06 -7.28266e-06 -2.5331023e-05 2.312353e-05 -1590.5639 0 Loop time of 3.06677 on 1 procs for 912 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 = -1590.54900387 -1590.56394317 -1590.56394317 Force two-norm initial, final = 6.07627 5.03852e-08 Force max component initial, final = 5.41463 2.9122e-08 Final line search alpha, max atom move = 1 2.9122e-08 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2746 | 2.2746 | 2.2746 | 0.0 | 74.17 Neigh | 0.39737 | 0.39737 | 0.39737 | 0.0 | 12.96 Comm | 0.091356 | 0.091356 | 0.091356 | 0.0 | 2.98 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.03 Other | | 0.3022 | | | 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: 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 = 174 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641019 -1590.5721 -1590.5721 -22.399764 1210.5644 -1112.6547 -165.10896 -1590.5721 0 641100 -1590.5722 -1590.5722 -7.1746025 -8.0845259 -13.341574 -0.097707815 -1590.5722 0 641200 -1590.5722 -1590.5722 -0.50619113 -0.33214232 0.32659238 -1.5130234 -1590.5722 0 641300 -1590.5722 -1590.5722 -0.064511226 -0.13485737 -0.11186321 0.053186897 -1590.5722 0 641400 -1590.5722 -1590.5722 -0.0047136857 -0.010297595 0.013979212 -0.017822674 -1590.5722 0 641500 -1590.5722 -1590.5722 -0.013528439 -0.0099869956 -0.0089512889 -0.021647034 -1590.5722 0 641600 -1590.5722 -1590.5722 -0.00019565213 -0.00024656011 -0.0050736379 0.0047332416 -1590.5722 0 641700 -1590.5722 -1590.5722 0.0014161198 -0.0002641822 -0.0023569336 0.0068694751 -1590.5722 0 641800 -1590.5722 -1590.5722 2.910396e-08 1.2159542e-07 2.4549643e-08 -5.8833181e-08 -1590.5722 0 641890 -1590.5722 -1590.5722 -1.4354406e-08 -2.9806733e-09 -3.2608728e-08 -7.4738169e-09 -1590.5722 0 Loop time of 1.56806 on 1 procs for 871 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 = -1590.57209817 -1590.57223234 -1590.57223234 Force two-norm initial, final = 1.90066 1.05781e-10 Force max component initial, final = 1.39159 3.7488e-11 Final line search alpha, max atom move = 1 3.7488e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2524 | 1.2524 | 1.2524 | 0.0 | 79.87 Neigh | 0.060543 | 0.060543 | 0.060543 | 0.0 | 3.86 Comm | 0.092245 | 0.092245 | 0.092245 | 0.0 | 5.88 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.06 Other | | 0.1617 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641890 -1590.1509 -1590.1509 1815.5082 872.39021 -564.14661 5138.2811 -1590.1509 0 641900 -1590.1635 -1590.1635 -1437.1313 -302.19733 -1310.3745 -2698.8221 -1590.1635 0 642000 -1590.1669 -1590.1669 22.691355 -49.206752 217.1226 -99.84178 -1590.1669 0 642100 -1590.167 -1590.167 3.6421451 8.7002675 6.4407634 -4.2145954 -1590.167 0 642200 -1590.167 -1590.167 -3.511691 -10.964304 4.3137091 -3.8844783 -1590.167 0 642300 -1590.167 -1590.167 -2.0081772 -3.2871189 0.76603949 -3.5034521 -1590.167 0 642400 -1590.167 -1590.167 -0.12916909 -0.52834792 -0.45078155 0.59162219 -1590.167 0 642500 -1590.167 -1590.167 0.050382702 0.16308951 0.18937396 -0.20131537 -1590.167 0 642600 -1590.167 -1590.167 0.022662878 -0.054450772 0.10320614 0.01923327 -1590.167 0 642700 -1590.167 -1590.167 4.3796253e-05 5.6340813e-05 3.5815828e-05 3.9232118e-05 -1590.167 0 642800 -1590.167 -1590.167 1.6494692e-06 2.0792421e-07 1.9763551e-06 2.7641284e-06 -1590.167 0 642851 -1590.167 -1590.167 -1.3314298e-08 -4.0368917e-09 -1.9558473e-08 -1.634753e-08 -1590.167 0 Loop time of 2.0054 on 1 procs for 961 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 = -1590.15091542 -1590.16697632 -1590.16697632 Force two-norm initial, final = 6.2751 3.81012e-11 Force max component initial, final = 5.90665 2.24878e-11 Final line search alpha, max atom move = 1 2.24878e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5433 | 1.5433 | 1.5433 | 0.0 | 76.96 Neigh | 0.20751 | 0.20751 | 0.20751 | 0.0 | 10.35 Comm | 0.086339 | 0.086339 | 0.086339 | 0.0 | 4.31 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.01 Modify | 0.0012271 | 0.0012271 | 0.0012271 | 0.0 | 0.06 Other | | 0.1667 | | | 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: 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 = 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 : 642851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642851 -1589.3642 -1589.3642 3431.9324 469.77545 -106.18317 9932.205 -1589.3642 0 642900 -1589.419 -1589.419 262.44782 685.46 -408.05282 509.93629 -1589.419 0 643000 -1589.4212 -1589.4212 2.3586465 44.015173 57.916053 -94.855286 -1589.4212 0 643100 -1589.4213 -1589.4213 4.8409519 13.961618 -5.762867 6.3241046 -1589.4213 0 643200 -1589.4213 -1589.4213 0.78706501 2.1138106 -0.13509574 0.38248012 -1589.4213 0 643300 -1589.4213 -1589.4213 -0.26706789 0.98584946 -1.8785688 0.091515685 -1589.4213 0 643400 -1589.4213 -1589.4213 -0.15038134 0.069737073 -0.29803 -0.22285111 -1589.4213 0 643500 -1589.4213 -1589.4213 0.22283776 0.12698136 0.39084869 0.15068325 -1589.4213 0 643600 -1589.4213 -1589.4213 0.023062438 0.015955804 0.031925144 0.021306366 -1589.4213 0 643700 -1589.4213 -1589.4213 0.042972908 0.06743305 0.037628951 0.023856723 -1589.4213 0 643800 -1589.4213 -1589.4213 0.0032271292 0.00413023 0.0017249322 0.0038262256 -1589.4213 0 643900 -1589.4213 -1589.4213 0.0077670061 0.0060204008 0.012126681 0.0051539367 -1589.4213 0 644000 -1589.4213 -1589.4213 -4.5492584e-07 1.9581088e-06 3.0810197e-06 -6.4039061e-06 -1589.4213 0 644070 -1589.4213 -1589.4213 -5.4826534e-08 -1.2620373e-08 -5.243426e-08 -9.9424969e-08 -1589.4213 0 Loop time of 4.16928 on 1 procs for 1219 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 = -1589.36424877 -1589.42130426 -1589.42130426 Force two-norm initial, final = 11.9204 1.36696e-10 Force max component initial, final = 11.4195 1.14305e-10 Final line search alpha, max atom move = 1 1.14305e-10 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1505 | 3.1505 | 3.1505 | 0.0 | 75.56 Neigh | 0.41963 | 0.41963 | 0.41963 | 0.0 | 10.06 Comm | 0.14396 | 0.14396 | 0.14396 | 0.0 | 3.45 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.01 Modify | 0.0015907 | 0.0015907 | 0.0015907 | 0.0 | 0.04 Other | | 0.4533 | | | 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: 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 = 242 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644070 -1588.3777 -1588.3777 4489.6395 -107.57663 300.47397 13276.021 -1588.3777 0 644100 -1588.4666 -1588.4666 -1322.5232 -2802.8717 -539.17554 -625.52225 -1588.4666 0 644200 -1588.4735 -1588.4735 58.447149 2.7912302 -72.344074 244.89429 -1588.4735 0 644300 -1588.4737 -1588.4737 -31.969 -37.883851 5.5877285 -63.610879 -1588.4737 0 644400 -1588.4737 -1588.4737 2.785573 2.7318814 2.8422104 2.7826273 -1588.4737 0 644500 -1588.4737 -1588.4737 1.2283227 0.34279069 0.70638461 2.6357927 -1588.4737 0 644600 -1588.4737 -1588.4737 -0.27387781 0.38711706 0.57418857 -1.7829391 -1588.4737 0 644700 -1588.4737 -1588.4737 -0.32456441 -0.53795519 -0.40165044 -0.034087616 -1588.4737 0 644800 -1588.4737 -1588.4737 -0.19992831 -0.20527328 -0.13061967 -0.26389198 -1588.4737 0 644900 -1588.4737 -1588.4737 0.0063030412 -0.010902173 0.036475294 -0.0066639979 -1588.4737 0 645000 -1588.4737 -1588.4737 0.00091718895 -0.00030167962 0.0019011166 0.0011521299 -1588.4737 0 645100 -1588.4737 -1588.4737 0.00018887245 -0.00023798481 0.00019377573 0.00061082644 -1588.4737 0 645200 -1588.4737 -1588.4737 6.748962e-08 3.5434848e-08 3.4841121e-08 1.3219289e-07 -1588.4737 0 645234 -1588.4737 -1588.4737 4.2576849e-08 -5.4092756e-08 1.4263171e-07 3.9191594e-08 -1588.4737 0 Loop time of 4.33921 on 1 procs for 1164 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 = -1588.37767704 -1588.47367685 -1588.47367685 Force two-norm initial, final = 15.9055 2.59441e-10 Force max component initial, final = 15.269 1.64106e-10 Final line search alpha, max atom move = 1 1.64106e-10 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1517 | 3.1517 | 3.1517 | 0.0 | 72.63 Neigh | 0.57347 | 0.57347 | 0.57347 | 0.0 | 13.22 Comm | 0.1665 | 0.1665 | 0.1665 | 0.0 | 3.84 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.01 Modify | 0.0015762 | 0.0015762 | 0.0015762 | 0.0 | 0.04 Other | | 0.4456 | | | 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: 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 = 255 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 : 645234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645234 -1587.3426 -1587.3426 4956.285 -375.49545 518.40699 14725.943 -1587.3426 0 645300 -1587.4548 -1587.4548 -127.83105 -247.27597 -33.649761 -102.56742 -1587.4548 0 645400 -1587.457 -1587.457 -71.451959 -31.631664 -110.05674 -72.667469 -1587.457 0 645500 -1587.4571 -1587.4571 -3.3677814 -44.787704 31.909038 2.7753218 -1587.4571 0 645600 -1587.4572 -1587.4572 -1.2889846 -1.7164552 -1.6552493 -0.49524951 -1587.4572 0 645700 -1587.4572 -1587.4572 -3.2680096 -1.7765612 -6.0803786 -1.9470891 -1587.4572 0 645800 -1587.4572 -1587.4572 -0.030542624 -0.018678992 -0.1854903 0.11254142 -1587.4572 0 645900 -1587.4572 -1587.4572 0.012744269 -0.10680062 0.0035728714 0.14146056 -1587.4572 0 646000 -1587.4572 -1587.4572 1.1225618e-05 -2.4828119e-05 -6.0573423e-05 0.0001190784 -1587.4572 0 646100 -1587.4572 -1587.4572 -1.0168893e-08 -1.6567355e-07 2.8920405e-07 -1.5403718e-07 -1587.4572 0 646165 -1587.4572 -1587.4572 -9.0360326e-08 1.1962796e-08 -3.7770259e-07 9.4658816e-08 -1587.4572 0 Loop time of 3.63216 on 1 procs for 931 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 = -1587.34263763 -1587.45715888 -1587.45715888 Force two-norm initial, final = 17.6449 4.96553e-10 Force max component initial, final = 16.9439 4.34776e-10 Final line search alpha, max atom move = 1 4.34776e-10 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4512 | 2.4512 | 2.4512 | 0.0 | 67.49 Neigh | 0.72506 | 0.72506 | 0.72506 | 0.0 | 19.96 Comm | 0.17183 | 0.17183 | 0.17183 | 0.0 | 4.73 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.01 Modify | 0.0013409 | 0.0013409 | 0.0013409 | 0.0 | 0.04 Other | | 0.2825 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 273 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 : 646165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646165 -1586.355 -1586.355 4849.5285 -709.13589 600.80531 14656.916 -1586.355 0 646200 -1586.4609 -1586.4609 239.82337 104.45946 374.04199 240.96864 -1586.4609 0 646300 -1586.4666 -1586.4666 -337.30177 -137.17346 -616.94297 -257.78889 -1586.4666 0 646400 -1586.4667 -1586.4667 -7.0559088 -8.9169709 -18.545931 6.2951756 -1586.4667 0 646500 -1586.4667 -1586.4667 -4.9623604 -5.9555465 -3.1111143 -5.8204203 -1586.4667 0 646600 -1586.4667 -1586.4667 -0.39613703 -0.53282194 0.77586296 -1.4314521 -1586.4667 0 646700 -1586.4667 -1586.4667 -0.26940833 0.39557937 -1.2177761 0.013971746 -1586.4667 0 646800 -1586.4667 -1586.4667 -0.024792463 -0.047421801 -0.049306518 0.022350928 -1586.4667 0 646900 -1586.4667 -1586.4667 -0.010547964 -0.010491629 -0.0066834668 -0.014468797 -1586.4667 0 647000 -1586.4667 -1586.4667 -5.6434341e-08 1.6702739e-06 -1.3988475e-06 -4.4072944e-07 -1586.4667 0 647054 -1586.4667 -1586.4667 1.8146132e-08 3.976053e-08 1.8844471e-08 -4.1666052e-09 -1586.4667 0 Loop time of 3.32704 on 1 procs for 889 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 = -1586.35501286 -1586.46674093 -1586.46674093 Force two-norm initial, final = 17.5733 7.06048e-11 Force max component initial, final = 16.8726 4.57989e-11 Final line search alpha, max atom move = 1 4.57989e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.337 | 2.337 | 2.337 | 0.0 | 70.24 Neigh | 0.55409 | 0.55409 | 0.55409 | 0.0 | 16.65 Comm | 0.11143 | 0.11143 | 0.11143 | 0.0 | 3.35 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.0011852 | 0.0011852 | 0.0011852 | 0.0 | 0.04 Other | | 0.3231 | | | 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: 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 = 205 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647054 -1586.0885 -1586.0885 1695.0643 394.61362 -459.26887 5149.8483 -1586.0885 0 647100 -1586.1025 -1586.1025 667.45871 612.00828 707.45493 682.91293 -1586.1025 0 647200 -1586.1033 -1586.1033 -38.418117 -56.437172 -35.277607 -23.539571 -1586.1033 0 647300 -1586.1033 -1586.1033 0.19487753 0.87893073 0.034898085 -0.32919622 -1586.1033 0 647400 -1586.1033 -1586.1033 -1.0768757 -1.3803262 -1.7393709 -0.11093005 -1586.1033 0 647500 -1586.1033 -1586.1033 -0.35827836 -0.54195881 -0.30650272 -0.22637355 -1586.1033 0 647559 -1586.1033 -1586.1033 0.072696524 0.085121832 0.15223091 -0.019263167 -1586.1033 0 Loop time of 1.44662 on 1 procs for 505 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 = -1586.08851912 -1586.10330677 -1586.10330677 Force two-norm initial, final = 6.19964 0.000204677 Force max component initial, final = 5.93129 0.000175367 Final line search alpha, max atom move = 1 0.000175367 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91463 | 0.91463 | 0.91463 | 0.0 | 63.23 Neigh | 0.34438 | 0.34438 | 0.34438 | 0.0 | 23.81 Comm | 0.089789 | 0.089789 | 0.089789 | 0.0 | 6.21 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.04 Other | | 0.09707 | | | 6.71 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: 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 = 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 : 647559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647559 -1585.0911 -1585.0911 4585.093 -755.28405 480.85057 14029.712 -1585.0911 0 647600 -1585.1861 -1585.1861 426.4485 1613.9316 -1219.6836 885.09753 -1585.1861 0 647700 -1585.191 -1585.191 -22.519568 45.586072 -79.771684 -33.373091 -1585.191 0 647800 -1585.191 -1585.191 -13.675795 -10.565378 7.96797 -38.429978 -1585.191 0 647900 -1585.191 -1585.191 -20.786372 -33.963794 -35.76408 7.3687565 -1585.191 0 648000 -1585.191 -1585.191 1.6165131 -1.6606841 5.1400852 1.3701381 -1585.191 0 648100 -1585.191 -1585.191 -0.06373118 -0.092431082 -0.035894491 -0.062867965 -1585.191 0 648200 -1585.191 -1585.191 0.00048897984 -0.00027041183 0.00084202925 0.00089532209 -1585.191 0 648300 -1585.191 -1585.191 -4.4237847e-06 -3.1733338e-06 -6.86254e-06 -3.2354802e-06 -1585.191 0 648382 -1585.191 -1585.191 7.9078638e-08 -5.6488764e-08 1.2463994e-07 1.6908474e-07 -1585.191 0 Loop time of 2.86667 on 1 procs for 823 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 = -1585.09111129 -1585.19104637 -1585.19104637 Force two-norm initial, final = 16.8011 5.97234e-10 Force max component initial, final = 16.1616 1.94773e-10 Final line search alpha, max atom move = 1 1.94773e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0847 | 2.0847 | 2.0847 | 0.0 | 72.72 Neigh | 0.46413 | 0.46413 | 0.46413 | 0.0 | 16.19 Comm | 0.098057 | 0.098057 | 0.098057 | 0.0 | 3.42 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.04 Other | | 0.2185 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 268 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 : 648382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648382 -1584.3244 -1584.3244 3908.8134 -882.47722 407.23171 12201.686 -1584.3244 0 648400 -1584.3912 -1584.3912 -176.25084 -756.17965 104.04538 123.38175 -1584.3912 0 648500 -1584.4007 -1584.4007 54.950753 -95.735474 72.675809 187.91192 -1584.4007 0 648600 -1584.4009 -1584.4009 -31.921885 -32.730787 -22.50955 -40.525318 -1584.4009 0 648700 -1584.4009 -1584.4009 -4.5115253 -0.078231824 -5.3267404 -8.1296038 -1584.4009 0 648800 -1584.4009 -1584.4009 -0.072572318 0.24379148 0.81389222 -1.2754007 -1584.4009 0 648900 -1584.4009 -1584.4009 -0.084932435 -0.013376424 0.20440692 -0.44582781 -1584.4009 0 649000 -1584.4009 -1584.4009 -0.10221173 -0.17159536 -0.23777328 0.10273345 -1584.4009 0 649100 -1584.4009 -1584.4009 0.49600155 0.5923226 0.3023216 0.59336046 -1584.4009 0 649154 -1584.4009 -1584.4009 0.11962171 0.1476862 0.10232022 0.10885871 -1584.4009 0 Loop time of 2.46175 on 1 procs for 772 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 = -1584.32442226 -1584.40094411 -1584.40094411 Force two-norm initial, final = 14.6305 0.00024846 Force max component initial, final = 14.0628 0.000170297 Final line search alpha, max atom move = 1 0.000170297 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6402 | 1.6402 | 1.6402 | 0.0 | 66.63 Neigh | 0.41575 | 0.41575 | 0.41575 | 0.0 | 16.89 Comm | 0.15368 | 0.15368 | 0.15368 | 0.0 | 6.24 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.04 Other | | 0.2509 | | | 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: 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 = 234 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 : 649154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649154 -1583.6835 -1583.6835 3260.4288 -870.46954 367.54028 10284.216 -1583.6835 0 649200 -1583.7361 -1583.7361 -420.71967 -147.89338 -963.94589 -150.31973 -1583.7361 0 649300 -1583.7385 -1583.7385 -14.110505 3.9690665 -51.710074 5.4094926 -1583.7385 0 649400 -1583.7386 -1583.7386 -3.6840997 -1.4565367 -6.2704212 -3.3253412 -1583.7386 0 649500 -1583.7386 -1583.7386 -4.458297 2.4278122 -9.8435896 -5.9591136 -1583.7386 0 649600 -1583.7386 -1583.7386 -0.9328667 -2.2976828 -1.6003919 1.0994746 -1583.7386 0 649700 -1583.7386 -1583.7386 0.47928702 0.860823 -0.67072308 1.2477611 -1583.7386 0 649800 -1583.7386 -1583.7386 -1.0302152 -2.6969993 0.58330664 -0.97695289 -1583.7386 0 649900 -1583.7386 -1583.7386 0.021641843 -0.14395962 -0.069488722 0.27837387 -1583.7386 0 650000 -1583.7386 -1583.7386 0.0018320967 0.076585574 -0.17140003 0.10031075 -1583.7386 0 650100 -1583.7386 -1583.7386 -0.014905777 0.041412493 -0.041694354 -0.044435468 -1583.7386 0 650200 -1583.7386 -1583.7386 0.017597329 -0.074061892 0.080423995 0.046429885 -1583.7386 0 650300 -1583.7386 -1583.7386 9.0473966e-07 -8.4071639e-06 -1.0756277e-05 2.187766e-05 -1583.7386 0 650400 -1583.7386 -1583.7386 -6.3160807e-08 -3.8610838e-08 6.9302935e-07 -8.4390094e-07 -1583.7386 0 650407 -1583.7386 -1583.7386 2.120945e-07 -3.4643868e-07 3.6375812e-07 6.1896406e-07 -1583.7386 0 Loop time of 2.42432 on 1 procs for 1253 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 = -1583.68353578 -1583.73858428 -1583.73858428 Force two-norm initial, final = 12.3419 9.62085e-10 Force max component initial, final = 11.858 7.13677e-10 Final line search alpha, max atom move = 1 7.13677e-10 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.809 | 1.809 | 1.809 | 0.0 | 74.62 Neigh | 0.2362 | 0.2362 | 0.2362 | 0.0 | 9.74 Comm | 0.11745 | 0.11745 | 0.11745 | 0.0 | 4.84 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.01 Modify | 0.0014999 | 0.0014999 | 0.0014999 | 0.0 | 0.06 Other | | 0.2598 | | | 10.72 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: 59412 ave 59412 max 59412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59412 Ave neighs/atom = 512.172 Neighbor list builds = 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 : 650407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650407 -1583.1673 -1583.1673 2628.7589 -771.81944 326.47988 8331.6164 -1583.1673 0 650500 -1583.2035 -1583.2035 -18.727129 63.879024 185.39969 -305.4601 -1583.2035 0 650600 -1583.2039 -1583.2039 -23.489862 6.1875642 -61.068675 -15.588476 -1583.2039 0 650700 -1583.2039 -1583.2039 -1.2246783 -1.2366949 -1.216936 -1.2204039 -1583.2039 0 650800 -1583.2039 -1583.2039 0.24511964 0.51040616 -0.31728501 0.54223778 -1583.2039 0 650900 -1583.2039 -1583.2039 -0.12143108 -0.070698434 0.085920923 -0.37951572 -1583.2039 0 651000 -1583.2039 -1583.2039 0.021214764 -0.011768502 0.14468241 -0.069269619 -1583.2039 0 651100 -1583.2039 -1583.2039 -0.033260729 -0.087609531 -0.0031198753 -0.0090527793 -1583.2039 0 651200 -1583.2039 -1583.2039 0.012404126 -0.038502376 0.073123183 0.0025915699 -1583.2039 0 651300 -1583.2039 -1583.2039 0.019622374 0.025139087 -0.016915621 0.050643655 -1583.2039 0 651400 -1583.2039 -1583.2039 0.0022206774 0.002460267 0.0018122697 0.0023894955 -1583.2039 0 651500 -1583.2039 -1583.2039 9.5770501e-05 1.1347795e-05 0.0002085542 6.7409509e-05 -1583.2039 0 651600 -1583.2039 -1583.2039 2.6186734e-06 -2.0918576e-06 9.4070035e-06 5.4087415e-07 -1583.2039 0 651700 -1583.2039 -1583.2039 7.2649562e-08 3.2180461e-08 1.0372842e-08 1.7539538e-07 -1583.2039 0 651703 -1583.2039 -1583.2039 2.2357069e-09 -2.1632055e-08 -3.0380204e-08 5.871938e-08 -1583.2039 0 Loop time of 2.64063 on 1 procs for 1296 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 = -1583.16734885 -1583.20386841 -1583.20386841 Force two-norm initial, final = 10.0044 8.57006e-11 Force max component initial, final = 9.61019 6.77303e-11 Final line search alpha, max atom move = 1 6.77303e-11 Iterations, force evaluations = 1296 2592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0109 | 2.0109 | 2.0109 | 0.0 | 76.15 Neigh | 0.2795 | 0.2795 | 0.2795 | 0.0 | 10.58 Comm | 0.098468 | 0.098468 | 0.098468 | 0.0 | 3.73 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.01 Modify | 0.0014441 | 0.0014441 | 0.0014441 | 0.0 | 0.05 Other | | 0.25 | | | 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 200 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 : 651703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651703 -1582.7717 -1582.7717 2012.7766 -614.55881 233.2568 6419.6318 -1582.7717 0 651800 -1582.7933 -1582.7933 97.594368 602.8292 -508.44365 198.39756 -1582.7933 0 651900 -1582.7935 -1582.7935 -23.145423 -39.047646 -38.370552 7.9819275 -1582.7935 0 652000 -1582.7935 -1582.7935 -1.166662 -5.9478498 0.90331253 1.5445512 -1582.7935 0 652100 -1582.7935 -1582.7935 -0.36896601 -0.24249796 -0.42192646 -0.44247361 -1582.7935 0 652200 -1582.7935 -1582.7935 -0.42328304 -1.006834 -0.35494592 0.091930805 -1582.7935 0 652300 -1582.7935 -1582.7935 -0.018646385 0.042368996 -0.04497841 -0.053329741 -1582.7935 0 652400 -1582.7935 -1582.7935 -0.0057058675 0.011720394 -0.028340069 -0.00049792708 -1582.7935 0 652456 -1582.7935 -1582.7935 -0.0018174307 0.0017151087 0.0072718406 -0.014439241 -1582.7935 0 Loop time of 1.98576 on 1 procs for 753 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 = -1582.77165482 -1582.79349261 -1582.79349261 Force two-norm initial, final = 7.70642 2.04858e-05 Force max component initial, final = 7.40709 1.66603e-05 Final line search alpha, max atom move = 1 1.66603e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4749 | 1.4749 | 1.4749 | 0.0 | 74.27 Neigh | 0.19433 | 0.19433 | 0.19433 | 0.0 | 9.79 Comm | 0.095359 | 0.095359 | 0.095359 | 0.0 | 4.80 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.05 Other | | 0.2201 | | | 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 652456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652456 -1582.4931 -1582.4931 1395.4892 -487.892 153.60641 4520.7532 -1582.4931 0 652500 -1582.5035 -1582.5035 14.529766 108.25024 49.048195 -113.70914 -1582.5035 0 652600 -1582.5041 -1582.5041 26.133984 46.283534 32.398969 -0.28055189 -1582.5041 0 652700 -1582.5041 -1582.5041 2.9463686 -0.34060744 6.1397848 3.0399284 -1582.5041 0 652800 -1582.5041 -1582.5041 -0.39810856 -0.77734061 -0.23265203 -0.18433303 -1582.5041 0 652900 -1582.5041 -1582.5041 0.28904685 0.38081897 -0.64257266 1.1288942 -1582.5041 0 653000 -1582.5041 -1582.5041 -0.18100758 -0.02281878 -0.22880267 -0.2914013 -1582.5041 0 653100 -1582.5041 -1582.5041 0.096991399 0.060338394 0.13446777 0.096168031 -1582.5041 0 653200 -1582.5041 -1582.5041 0.0074883151 0.010509641 0.0055849981 0.0063703066 -1582.5041 0 653300 -1582.5041 -1582.5041 0.0001926333 0.00012749214 0.00016537264 0.00028503511 -1582.5041 0 653400 -1582.5041 -1582.5041 1.2846483e-07 4.2864572e-08 1.7060306e-07 1.7192687e-07 -1582.5041 0 653466 -1582.5041 -1582.5041 -1.9767274e-07 -1.0752869e-07 -1.6239723e-07 -3.2309231e-07 -1582.5041 0 Loop time of 2.80716 on 1 procs for 1010 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 = -1582.49306631 -1582.5040593 -1582.5040593 Force two-norm initial, final = 5.43129 4.52416e-10 Force max component initial, final = 5.2174 3.72881e-10 Final line search alpha, max atom move = 1 3.72881e-10 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.115 | 2.115 | 2.115 | 0.0 | 75.34 Neigh | 0.2547 | 0.2547 | 0.2547 | 0.0 | 9.07 Comm | 0.099088 | 0.099088 | 0.099088 | 0.0 | 3.53 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.01 Modify | 0.0014613 | 0.0014613 | 0.0014613 | 0.0 | 0.05 Other | | 0.3366 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 653466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653466 -1582.3282 -1582.3282 834.74684 -265.28537 98.574652 2670.9512 -1582.3282 0 653500 -1582.3318 -1582.3318 -43.832905 -90.780303 -19.437425 -21.280988 -1582.3318 0 653600 -1582.3321 -1582.3321 43.599039 27.286283 67.01852 36.492312 -1582.3321 0 653700 -1582.3321 -1582.3321 0.3607666 4.3729756 -1.4285177 -1.8621581 -1582.3321 0 653800 -1582.3321 -1582.3321 0.019403545 0.03935463 0.025511515 -0.0066555084 -1582.3321 0 653900 -1582.3321 -1582.3321 2.6668884e-06 -1.2010015e-06 8.547216e-06 6.5445081e-07 -1582.3321 0 654000 -1582.3321 -1582.3321 -3.3759532e-09 -2.5376466e-08 -1.4008662e-08 2.9257269e-08 -1582.3321 0 654071 -1582.3321 -1582.3321 -1.8241121e-08 -2.1790371e-08 -1.05758e-08 -2.2357192e-08 -1582.3321 0 Loop time of 2.2159 on 1 procs for 605 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 = -1582.32816292 -1582.33206441 -1582.33206441 Force two-norm initial, final = 3.20622 4.89563e-11 Force max component initial, final = 3.08309 2.58071e-11 Final line search alpha, max atom move = 1 2.58071e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5205 | 1.5205 | 1.5205 | 0.0 | 68.62 Neigh | 0.41586 | 0.41586 | 0.41586 | 0.0 | 18.77 Comm | 0.10126 | 0.10126 | 0.10126 | 0.0 | 4.57 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.03 Other | | 0.1774 | | | 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: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 Neighbor list builds = 148 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654071 -1582.2757 -1582.2757 270.68003 -79.468092 37.474448 854.03374 -1582.2757 0 654100 -1582.2761 -1582.2761 2.4555856 -5.1820092 14.242691 -1.6939249 -1582.2761 0 654200 -1582.2761 -1582.2761 -1.264846 -2.1602255 5.8752409 -7.5095534 -1582.2761 0 654300 -1582.2761 -1582.2761 0.76850001 0.037964838 0.78279618 1.484739 -1582.2761 0 654400 -1582.2761 -1582.2761 0.90061379 0.31661772 1.1257056 1.259518 -1582.2761 0 654500 -1582.2761 -1582.2761 0.40784221 0.75416535 0.37956988 0.089791384 -1582.2761 0 654600 -1582.2761 -1582.2761 0.14765604 0.25587765 0.047892933 0.13919755 -1582.2761 0 654700 -1582.2761 -1582.2761 0.011020755 0.0062852158 0.021169403 0.0056076451 -1582.2761 0 654800 -1582.2761 -1582.2761 -0.010228032 -0.047279964 0.1682439 -0.15164804 -1582.2761 0 654900 -1582.2761 -1582.2761 -4.6998081e-05 -2.953191e-05 -0.00018244138 7.0979048e-05 -1582.2761 0 654982 -1582.2761 -1582.2761 -9.5788553e-07 -3.2365971e-07 -4.6092022e-07 -2.0890767e-06 -1582.2761 0 Loop time of 1.93927 on 1 procs for 911 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 = -1582.27572014 -1582.27613569 -1582.27613569 Force two-norm initial, final = 1.02629 1.47659e-08 Force max component initial, final = 0.985921 4.5499e-09 Final line search alpha, max atom move = 1 4.5499e-09 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.381 | 1.381 | 1.381 | 0.0 | 71.21 Neigh | 0.28898 | 0.28898 | 0.28898 | 0.0 | 14.90 Comm | 0.081841 | 0.081841 | 0.081841 | 0.0 | 4.22 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.05 Other | | 0.1862 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 654982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654982 -1582.3346 -1582.3346 -264.71659 107.13461 -32.872567 -868.41181 -1582.3346 0 655000 -1582.3349 -1582.3349 24.546874 11.128132 86.002745 -23.490254 -1582.3349 0 655100 -1582.335 -1582.335 2.4695699 3.6453715 1.2033414 2.5599967 -1582.335 0 655200 -1582.335 -1582.335 0.16333862 2.1586202 -0.12149556 -1.5471088 -1582.335 0 655300 -1582.335 -1582.335 -0.16971138 -0.005604607 -0.12661925 -0.37691029 -1582.335 0 655313 -1582.335 -1582.335 0.28281119 0.14413972 0.54594054 0.15835329 -1582.335 0 Loop time of 0.938413 on 1 procs for 331 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 = -1582.33457697 -1582.33500774 -1582.33500774 Force two-norm initial, final = 1.04564 0.00075669 Force max component initial, final = 1.00255 0.000630251 Final line search alpha, max atom move = 1 0.000630251 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6542 | 0.6542 | 0.6542 | 0.0 | 69.71 Neigh | 0.15428 | 0.15428 | 0.15428 | 0.0 | 16.44 Comm | 0.028154 | 0.028154 | 0.028154 | 0.0 | 3.00 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.04 Other | | 0.1013 | | | 10.79 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: 59416 ave 59416 max 59416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59416 Ave neighs/atom = 512.207 Neighbor list builds = 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 : 655313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655313 -1582.5052 -1582.5052 -786.87953 279.20295 -69.81532 -2570.0262 -1582.5052 0 655400 -1582.509 -1582.509 -128.44891 -208.11336 -163.02253 -14.210836 -1582.509 0 655500 -1582.5091 -1582.5091 -1.5424508 -2.4478677 -1.3401565 -0.83932812 -1582.5091 0 655600 -1582.5091 -1582.5091 0.98936384 6.7622256 2.8617937 -6.6559278 -1582.5091 0 655700 -1582.5091 -1582.5091 -0.46292533 0.15805247 -0.87078867 -0.6760398 -1582.5091 0 655800 -1582.5091 -1582.5091 -0.06215264 -0.057613127 -0.27928126 0.15043647 -1582.5091 0 655900 -1582.5091 -1582.5091 0.10648888 0.13651074 -0.12409373 0.30704963 -1582.5091 0 656000 -1582.5091 -1582.5091 -0.0094842482 -0.031062633 0.0048042219 -0.0021943337 -1582.5091 0 656100 -1582.5091 -1582.5091 -2.3783888e-05 -3.5228903e-05 -4.5165355e-05 9.0425945e-06 -1582.5091 0 656140 -1582.5091 -1582.5091 1.9669657e-07 -4.4108675e-07 8.2894543e-07 2.0223103e-07 -1582.5091 0 Loop time of 2.55353 on 1 procs for 827 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 = -1582.50523483 -1582.5090519 -1582.5090519 Force two-norm initial, final = 3.0875 1.23257e-09 Force max component initial, final = 2.96691 9.56867e-10 Final line search alpha, max atom move = 1 9.56867e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9134 | 1.9134 | 1.9134 | 0.0 | 74.93 Neigh | 0.29133 | 0.29133 | 0.29133 | 0.0 | 11.41 Comm | 0.11757 | 0.11757 | 0.11757 | 0.0 | 4.60 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.04 Other | | 0.23 | | | 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: 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 = 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 : 656140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656140 -1582.79 -1582.79 -1312.2377 449.63197 -141.57095 -4244.7742 -1582.79 0 656200 -1582.8003 -1582.8003 46.238252 11.665458 63.882226 63.167074 -1582.8003 0 656300 -1582.8006 -1582.8006 -45.542723 -84.148319 -39.090132 -13.389717 -1582.8006 0 656400 -1582.8006 -1582.8006 -4.6153987 -14.167665 4.1126507 -3.7911816 -1582.8006 0 656500 -1582.8006 -1582.8006 -1.8953175 -3.5955546 -0.60775542 -1.4826426 -1582.8006 0 656600 -1582.8006 -1582.8006 -0.019556887 0.32829332 -0.46496752 0.078003537 -1582.8006 0 656700 -1582.8006 -1582.8006 0.17840632 0.26088887 0.064220096 0.21010999 -1582.8006 0 656800 -1582.8006 -1582.8006 0.29123716 0.42946887 0.10056126 0.34368136 -1582.8006 0 656900 -1582.8006 -1582.8006 0.072944553 0.053556499 0.3118314 -0.14655424 -1582.8006 0 657000 -1582.8006 -1582.8006 0.0051778581 -0.0010465591 0.0060580651 0.010522068 -1582.8006 0 657100 -1582.8006 -1582.8006 0.0091724966 0.03706766 -0.00039344372 -0.0091567267 -1582.8006 0 657200 -1582.8006 -1582.8006 0.00016880882 -0.0091544673 0.0083779694 0.0012829244 -1582.8006 0 657284 -1582.8006 -1582.8006 5.4255075e-06 -6.7404532e-06 2.1268083e-05 1.7488925e-06 -1582.8006 0 Loop time of 3.90482 on 1 procs for 1144 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 = -1582.79000246 -1582.80056878 -1582.80056878 Force two-norm initial, final = 5.09797 4.69947e-08 Force max component initial, final = 4.89978 2.4546e-08 Final line search alpha, max atom move = 1 2.4546e-08 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0333 | 3.0333 | 3.0333 | 0.0 | 77.68 Neigh | 0.38078 | 0.38078 | 0.38078 | 0.0 | 9.75 Comm | 0.17874 | 0.17874 | 0.17874 | 0.0 | 4.58 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.01 Modify | 0.0014188 | 0.0014188 | 0.0014188 | 0.0 | 0.04 Other | | 0.3102 | | | 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: 59440 ave 59440 max 59440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59440 Ave neighs/atom = 512.414 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 : 657284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657284 -1583.1917 -1583.1917 -1863.4469 501.19166 -216.63235 -5874.9 -1583.1917 0 657300 -1583.2088 -1583.2088 -1213.8462 -1316.5442 -2151.8149 -173.17951 -1583.2088 0 657400 -1583.2122 -1583.2122 16.67829 -5.5124764 35.060496 20.486849 -1583.2122 0 657500 -1583.2123 -1583.2123 -24.059111 6.2101756 -49.523918 -28.863592 -1583.2123 0 657600 -1583.2123 -1583.2123 1.2404325 1.1308431 0.97157827 1.618876 -1583.2123 0 657700 -1583.2124 -1583.2124 -6.7999055 -11.5254 -2.9594364 -5.9148803 -1583.2124 0 657800 -1583.2124 -1583.2124 0.020871825 -0.093625936 0.065098378 0.091143032 -1583.2124 0 657900 -1583.2124 -1583.2124 -0.15493299 -0.10319657 -0.12334731 -0.2382551 -1583.2124 0 658000 -1583.2124 -1583.2124 -0.097902764 -0.094050673 0.038054326 -0.23771194 -1583.2124 0 658100 -1583.2124 -1583.2124 -0.15171144 -0.13130464 -0.20388142 -0.11994826 -1583.2124 0 658166 -1583.2124 -1583.2124 -0.016650737 0.0064833029 -0.1696011 0.11316559 -1583.2124 0 Loop time of 3.12505 on 1 procs for 882 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 = -1583.19168484 -1583.21235022 -1583.21235022 Force two-norm initial, final = 7.04459 0.000249906 Force max component initial, final = 6.78026 0.000195694 Final line search alpha, max atom move = 1 0.000195694 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.328 | 2.328 | 2.328 | 0.0 | 74.50 Neigh | 0.47417 | 0.47417 | 0.47417 | 0.0 | 15.17 Comm | 0.076231 | 0.076231 | 0.076231 | 0.0 | 2.44 Output | 0.020765 | 0.020765 | 0.020765 | 0.0 | 0.66 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.03 Other | | 0.2248 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 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 : 658166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658166 -1583.7144 -1583.7144 -2374.7894 621.02774 -293.92033 -7451.4756 -1583.7144 0 658200 -1583.7453 -1583.7453 -43.454035 23.264297 -38.979241 -114.64716 -1583.7453 0 658300 -1583.7483 -1583.7483 10.188893 23.199164 21.193502 -13.825987 -1583.7483 0 658400 -1583.7483 -1583.7483 -3.0260962 -3.3991598 -0.64440333 -5.0347255 -1583.7483 0 658500 -1583.7483 -1583.7483 -0.056746928 0.41679876 -0.98032858 0.39328903 -1583.7483 0 658600 -1583.7483 -1583.7483 -1.9619273 -5.961899 2.8986446 -2.8225274 -1583.7483 0 658674 -1583.7483 -1583.7483 -0.011752432 -0.0015050905 -0.014093955 -0.019658251 -1583.7483 0 Loop time of 1.48397 on 1 procs for 508 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 = -1583.71436322 -1583.74833081 -1583.74833081 Force two-norm initial, final = 8.93596 4.21701e-05 Force max component initial, final = 8.59767 2.26821e-05 Final line search alpha, max atom move = 1 2.26821e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97032 | 0.97032 | 0.97032 | 0.0 | 65.39 Neigh | 0.33297 | 0.33297 | 0.33297 | 0.0 | 22.44 Comm | 0.052976 | 0.052976 | 0.052976 | 0.0 | 3.57 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.04 Other | | 0.127 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59456 ave 59456 max 59456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59456 Ave neighs/atom = 512.552 Neighbor list builds = 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 : 658674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658674 -1584.3612 -1584.3612 -2862.8937 685.82833 -317.9643 -8956.5452 -1584.3612 0 658700 -1584.4056 -1584.4056 1445.2185 944.47394 1948.5994 1442.582 -1584.4056 0 658800 -1584.4113 -1584.4113 65.141522 250.00474 -31.281528 -23.298651 -1584.4113 0 658900 -1584.4113 -1584.4113 5.0580035 0.8954547 8.604725 5.6738308 -1584.4113 0 659000 -1584.4114 -1584.4114 0.13266132 0.94022943 -3.0417648 2.4995193 -1584.4114 0 659100 -1584.4114 -1584.4114 -0.11346871 -0.91709801 0.22284414 0.35384773 -1584.4114 0 659200 -1584.4114 -1584.4114 -0.14145442 -0.22104589 -0.18431338 -0.019003998 -1584.4114 0 659300 -1584.4114 -1584.4114 -0.018869638 -0.029549473 -0.007882295 -0.019177147 -1584.4114 0 659400 -1584.4114 -1584.4114 -0.0003714559 -0.00051130782 -0.0020864718 0.0014834119 -1584.4114 0 659500 -1584.4114 -1584.4114 1.703177e-06 1.9638846e-06 1.5504571e-06 1.5951894e-06 -1584.4114 0 659508 -1584.4114 -1584.4114 2.3225114e-08 1.3570564e-08 -8.9470135e-08 1.4557491e-07 -1584.4114 0 Loop time of 1.5937 on 1 procs for 834 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 = -1584.36118081 -1584.41135577 -1584.41135577 Force two-norm initial, final = 10.7363 8.40153e-10 Force max component initial, final = 10.331 1.67916e-10 Final line search alpha, max atom move = 1 1.67916e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1557 | 1.1557 | 1.1557 | 0.0 | 72.52 Neigh | 0.2192 | 0.2192 | 0.2192 | 0.0 | 13.75 Comm | 0.070603 | 0.070603 | 0.070603 | 0.0 | 4.43 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.06 Other | | 0.1469 | | | 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: 59495 ave 59495 max 59495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59495 Ave neighs/atom = 512.888 Neighbor list builds = 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 : 659508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659508 -1585.1336 -1585.1336 -3383.4575 667.5411 -438.06093 -10379.853 -1585.1336 0 659600 -1585.2016 -1585.2016 -96.304818 -75.726823 -216.04439 2.8567611 -1585.2016 0 659700 -1585.2025 -1585.2025 -17.87149 -39.210726 -9.1252593 -5.2784855 -1585.2025 0 659800 -1585.2025 -1585.2025 -3.390246 -6.507044 0.8619602 -4.5256543 -1585.2025 0 659900 -1585.2025 -1585.2025 8.7327284 13.542391 3.7526614 8.9031325 -1585.2025 0 660000 -1585.2025 -1585.2025 -0.44514158 -1.4377067 -1.5210452 1.6233271 -1585.2025 0 660100 -1585.2025 -1585.2025 -1.0428545 -1.0262424 -1.5768447 -0.5254763 -1585.2025 0 660200 -1585.2025 -1585.2025 -0.29390268 -0.26413304 -0.50514495 -0.11243005 -1585.2025 0 660300 -1585.2025 -1585.2025 0.06557183 0.16214726 -0.0093393854 0.043907619 -1585.2025 0 660338 -1585.2025 -1585.2025 0.094254246 0.1476496 0.1276337 0.0074794321 -1585.2025 0 Loop time of 2.34531 on 1 procs for 830 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 = -1585.13360339 -1585.20252881 -1585.20252881 Force two-norm initial, final = 12.437 0.00028143 Force max component initial, final = 11.9682 0.000170158 Final line search alpha, max atom move = 1 0.000170158 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6369 | 1.6369 | 1.6369 | 0.0 | 69.79 Neigh | 0.43349 | 0.43349 | 0.43349 | 0.0 | 18.48 Comm | 0.10508 | 0.10508 | 0.10508 | 0.0 | 4.48 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.04 Other | | 0.1687 | | | 7.19 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: 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 = 222 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 : 660338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660338 -1586.0269 -1586.0269 -3787.8988 652.57576 -400.33885 -11615.933 -1586.0269 0 660400 -1586.1129 -1586.1129 -8.1029475 1.8795513 -45.965653 19.77726 -1586.1129 0 660500 -1586.1145 -1586.1145 126.7097 159.74088 116.17637 104.21185 -1586.1145 0 660600 -1586.1147 -1586.1147 -4.8620573 -0.35412672 -8.2850275 -5.9470176 -1586.1147 0 660700 -1586.1147 -1586.1147 -1.0519951 -1.3063132 -0.64556958 -1.2041026 -1586.1147 0 660800 -1586.1147 -1586.1147 0.37267868 0.57815992 0.29936037 0.24051574 -1586.1147 0 660900 -1586.1147 -1586.1147 -0.019156053 -0.016470642 0.32037031 -0.36136783 -1586.1147 0 661000 -1586.1147 -1586.1147 0.043499584 0.060375261 0.07017712 -5.3627138e-05 -1586.1147 0 661100 -1586.1147 -1586.1147 0.00028906482 0.002490008 -0.001743395 0.00012058144 -1586.1147 0 661200 -1586.1147 -1586.1147 1.0179358e-05 1.0767836e-05 1.0269246e-05 9.5009908e-06 -1586.1147 0 661300 -1586.1147 -1586.1147 -1.622913e-06 -1.061832e-06 -2.171151e-06 -1.6357559e-06 -1586.1147 0 661360 -1586.1147 -1586.1147 -8.1497803e-08 -1.3067409e-07 8.026498e-08 -1.9408429e-07 -1586.1147 0 Loop time of 2.46772 on 1 procs for 1022 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 = -1586.02685995 -1586.11473775 -1586.11473775 Force two-norm initial, final = 13.9093 2.86245e-10 Force max component initial, final = 13.3875 2.23691e-10 Final line search alpha, max atom move = 1 2.23691e-10 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7887 | 1.7887 | 1.7887 | 0.0 | 72.48 Neigh | 0.37634 | 0.37634 | 0.37634 | 0.0 | 15.25 Comm | 0.10094 | 0.10094 | 0.10094 | 0.0 | 4.09 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0012386 | 0.0012386 | 0.0012386 | 0.0 | 0.05 Other | | 0.2003 | | | 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: 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 = 250 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 : 661360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661360 -1587.0223 -1587.0223 -4094.1769 486.80312 -360.71901 -12408.615 -1587.0223 0 661400 -1587.1205 -1587.1205 -289.24958 -427.78925 -85.519229 -354.44026 -1587.1205 0 661500 -1587.1251 -1587.1251 27.350318 55.479904 23.914746 2.6563032 -1587.1251 0 661600 -1587.1252 -1587.1252 -8.6728259 -15.072288 -0.39383368 -10.552356 -1587.1252 0 661700 -1587.1252 -1587.1252 2.980135 3.3628182 1.3916494 4.1859373 -1587.1252 0 661800 -1587.1252 -1587.1252 -0.65161521 -0.15857473 -0.04820017 -1.7480707 -1587.1252 0 661900 -1587.1252 -1587.1252 -0.20525609 -0.25608459 -0.18567393 -0.17400974 -1587.1252 0 662000 -1587.1252 -1587.1252 -0.018228473 0.053165777 -0.013787354 -0.094063843 -1587.1252 0 662100 -1587.1252 -1587.1252 0.020828956 0.033245015 0.027969541 0.001272313 -1587.1252 0 662200 -1587.1252 -1587.1252 0.00093810859 0.0020161968 -0.0011286538 0.0019267827 -1587.1252 0 662300 -1587.1252 -1587.1252 0.00012661178 0.00022906129 -0.00060978542 0.00076055948 -1587.1252 0 662400 -1587.1252 -1587.1252 1.3680412e-06 -7.5673748e-06 2.5289276e-06 9.1425708e-06 -1587.1252 0 662500 -1587.1252 -1587.1252 -3.0696933e-08 -4.0294264e-08 1.9212144e-08 -7.1008681e-08 -1587.1252 0 662600 -1587.1252 -1587.1252 1.1747274e-09 6.0194417e-08 -1.2506428e-07 6.8394049e-08 -1587.1252 0 Loop time of 2.8661 on 1 procs for 1240 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 = -1587.02232774 -1587.12519376 -1587.12519376 Force two-norm initial, final = 14.8567 2.16829e-10 Force max component initial, final = 14.2941 1.44003e-10 Final line search alpha, max atom move = 1 1.44003e-10 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.064 | 2.064 | 2.064 | 0.0 | 72.01 Neigh | 0.4231 | 0.4231 | 0.4231 | 0.0 | 14.76 Comm | 0.11426 | 0.11426 | 0.11426 | 0.0 | 3.99 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.01 Modify | 0.0015066 | 0.0015066 | 0.0015066 | 0.0 | 0.05 Other | | 0.2629 | | | 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: 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 = 248 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662600 -1588.0762 -1588.0762 -4238.9202 242.09308 -281.23587 -12677.618 -1588.0762 0 662700 -1588.1849 -1588.1849 124.87527 103.93984 -279.14443 549.83041 -1588.1849 0 662800 -1588.1856 -1588.1856 89.690549 18.942886 153.9805 96.148265 -1588.1856 0 662900 -1588.1856 -1588.1856 -19.957713 -92.123931 24.090684 8.1601065 -1588.1856 0 663000 -1588.1857 -1588.1857 -2.5228939 -5.0571448 0.53774926 -3.0492862 -1588.1857 0 663100 -1588.1857 -1588.1857 -0.0052198245 -0.062712991 -0.036726138 0.083779656 -1588.1857 0 663173 -1588.1857 -1588.1857 -0.0044405946 -0.019119079 -0.0044134466 0.010210742 -1588.1857 0 Loop time of 1.6161 on 1 procs for 573 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 = -1588.07617912 -1588.18566603 -1588.18566603 Force two-norm initial, final = 15.176 4.19092e-05 Force max component initial, final = 14.5965 2.1999e-05 Final line search alpha, max atom move = 1 2.1999e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0343 | 1.0343 | 1.0343 | 0.0 | 64.00 Neigh | 0.33607 | 0.33607 | 0.33607 | 0.0 | 20.79 Comm | 0.083954 | 0.083954 | 0.083954 | 0.0 | 5.19 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.05 Other | | 0.1608 | | | 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: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 254 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663173 -1589.1129 -1589.1129 -4096.814 -102.16762 -115.45179 -12072.823 -1589.1129 0 663200 -1589.2055 -1589.2055 4.9977837 86.488453 266.47617 -337.97127 -1589.2055 0 663300 -1589.2128 -1589.2128 4.2990655 1.6726212 29.932116 -18.707541 -1589.2128 0 663400 -1589.213 -1589.213 12.374773 0.0013552769 3.5376434 33.58532 -1589.213 0 663500 -1589.213 -1589.213 -8.0867495 8.9938051 -22.527425 -10.726629 -1589.213 0 663600 -1589.213 -1589.213 3.06679 2.6058774 2.4732766 4.1212159 -1589.213 0 663700 -1589.213 -1589.213 -0.90910662 -3.2274726 1.3248401 -0.82468739 -1589.213 0 663800 -1589.213 -1589.213 0.065240879 0.30777049 -0.038203782 -0.073844076 -1589.213 0 663900 -1589.213 -1589.213 -0.0002127992 -0.00019082088 -0.0028218045 0.0023742278 -1589.213 0 664000 -1589.213 -1589.213 -1.4812925e-06 -1.3631718e-05 -3.3059666e-05 4.2247506e-05 -1589.213 0 664100 -1589.213 -1589.213 5.1559754e-09 6.6990539e-08 5.3133129e-08 -1.0465574e-07 -1589.213 0 664193 -1589.213 -1589.213 2.483086e-09 1.0983916e-07 3.9695322e-08 -1.4208522e-07 -1589.213 0 Loop time of 3.1178 on 1 procs for 1020 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 = -1589.11285484 -1589.2130175 -1589.2130175 Force two-norm initial, final = 14.453 2.23588e-10 Force max component initial, final = 13.893 1.6352e-10 Final line search alpha, max atom move = 1 1.6352e-10 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1983 | 2.1983 | 2.1983 | 0.0 | 70.51 Neigh | 0.45751 | 0.45751 | 0.45751 | 0.0 | 14.67 Comm | 0.19137 | 0.19137 | 0.19137 | 0.0 | 6.14 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.0014951 | 0.0014951 | 0.0014951 | 0.0 | 0.05 Other | | 0.2688 | | | 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: 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 = 260 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 : 664193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664193 -1590.0124 -1590.0124 -3500.6169 -556.65085 232.1517 -10177.352 -1590.0124 0 664200 -1590.0604 -1590.0604 620.61165 1211.587 785.34013 -135.09215 -1590.0604 0 664300 -1590.0827 -1590.0827 206.00852 821.73029 -551.92012 348.2154 -1590.0827 0 664400 -1590.0833 -1590.0833 -12.780669 -5.961036 -28.56748 -3.8134924 -1590.0833 0 664500 -1590.0833 -1590.0833 -5.3576388 -8.9381742 -3.6556037 -3.4791383 -1590.0833 0 664600 -1590.0833 -1590.0833 -0.036123594 -0.0812708 -0.17139777 0.14429779 -1590.0833 0 664700 -1590.0833 -1590.0833 -0.68073146 -1.3740558 -0.96045032 0.29231178 -1590.0833 0 664800 -1590.0833 -1590.0833 0.01202514 0.024295808 0.031169068 -0.019389455 -1590.0833 0 664900 -1590.0833 -1590.0833 0.00071905879 0.0012189496 0.0053438869 -0.0044056602 -1590.0833 0 665000 -1590.0833 -1590.0833 -0.005699779 -0.0054204208 -0.0071506234 -0.0045282926 -1590.0833 0 665100 -1590.0833 -1590.0833 -0.00010849532 0.00014480654 -0.0005837104 0.00011341791 -1590.0833 0 665200 -1590.0833 -1590.0833 -2.9762239e-06 -6.5649593e-05 0.00011116979 -5.4448868e-05 -1590.0833 0 665300 -1590.0833 -1590.0833 -5.0282666e-07 8.6797407e-06 8.5767584e-06 -1.8764979e-05 -1590.0833 0 665400 -1590.0833 -1590.0833 1.6177797e-07 1.4501141e-07 1.5246133e-07 1.8786117e-07 -1590.0833 0 665420 -1590.0833 -1590.0833 -4.6362061e-08 -7.5905707e-08 -2.0418041e-08 -4.2762434e-08 -1590.0833 0 Loop time of 2.94633 on 1 procs for 1227 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 = -1590.01235059 -1590.08331262 -1590.08331262 Force two-norm initial, final = 12.2068 1.06916e-10 Force max component initial, final = 11.7062 8.72665e-11 Final line search alpha, max atom move = 1 8.72665e-11 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2657 | 2.2657 | 2.2657 | 0.0 | 76.90 Neigh | 0.2892 | 0.2892 | 0.2892 | 0.0 | 9.82 Comm | 0.1255 | 0.1255 | 0.1255 | 0.0 | 4.26 Output | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.02 Modify | 0.0016551 | 0.0016551 | 0.0016551 | 0.0 | 0.06 Other | | 0.2638 | | | 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: 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 = 238 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665420 -1590.623 -1590.623 -2303.2792 -1013.2945 717.48859 -6614.0316 -1590.623 0 665500 -1590.6527 -1590.6527 -126.09092 -619.83813 -17.167268 258.73263 -1590.6527 0 665600 -1590.6529 -1590.6529 5.0487268 -37.150067 -16.010449 68.306696 -1590.6529 0 665700 -1590.6529 -1590.6529 -8.416893 -7.7076518 -26.795132 9.2521051 -1590.6529 0 665800 -1590.6529 -1590.6529 -0.60698208 -0.60333013 -2.0081714 0.79055529 -1590.6529 0 665900 -1590.6529 -1590.6529 1.3436958 -3.2132427 -1.5513984 8.7957286 -1590.6529 0 666000 -1590.6529 -1590.6529 0.14668029 -0.0068707264 -0.10455782 0.55146942 -1590.6529 0 666100 -1590.6529 -1590.6529 -0.11319287 -0.27370297 -0.64847462 0.58259899 -1590.6529 0 666200 -1590.6529 -1590.6529 0.0041521688 0.011555238 0.0018676888 -0.00096642072 -1590.6529 0 666300 -1590.6529 -1590.6529 0.00032237097 0.00019454252 0.00035757662 0.00041499375 -1590.6529 0 666400 -1590.6529 -1590.6529 2.297854e-06 -1.5339224e-06 3.4833378e-06 4.9441467e-06 -1590.6529 0 666500 -1590.6529 -1590.6529 -7.7131311e-07 -4.9569407e-07 -1.3972244e-06 -4.2102091e-07 -1590.6529 0 666504 -1590.6529 -1590.6529 -2.5869071e-08 -3.1771274e-07 3.3591174e-07 -9.5806212e-08 -1590.6529 0 Loop time of 3.87804 on 1 procs for 1084 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 = -1590.62299832 -1590.65290853 -1590.65290853 Force two-norm initial, final = 8.05979 5.55866e-10 Force max component initial, final = 7.60464 3.86114e-10 Final line search alpha, max atom move = 1 3.86114e-10 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9227 | 2.9227 | 2.9227 | 0.0 | 75.36 Neigh | 0.44742 | 0.44742 | 0.44742 | 0.0 | 11.54 Comm | 0.15347 | 0.15347 | 0.15347 | 0.0 | 3.96 Output | 0.016987 | 0.016987 | 0.016987 | 0.0 | 0.44 Modify | 0.0014534 | 0.0014534 | 0.0014534 | 0.0 | 0.04 Other | | 0.336 | | | 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: 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 = 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 : 666504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666504 -1590.817 -1590.817 -736.69175 -1458.9641 1194.5035 -1945.6147 -1590.817 0 666600 -1590.8195 -1590.8195 -6.1342628 -23.998157 9.1944244 -3.5990562 -1590.8195 0 666700 -1590.8196 -1590.8196 -1.0870243 -7.3930714 8.7567436 -4.6247451 -1590.8196 0 666800 -1590.8196 -1590.8196 0.44142563 -5.8317497 5.7816406 1.374386 -1590.8196 0 666900 -1590.8196 -1590.8196 0.16363352 0.38814153 -0.12494287 0.22770189 -1590.8196 0 667000 -1590.8196 -1590.8196 -0.035635637 -0.068323628 -0.079195575 0.040612291 -1590.8196 0 667100 -1590.8196 -1590.8196 -0.001443336 -0.0049240465 -0.00013172356 0.00072576197 -1590.8196 0 667200 -1590.8196 -1590.8196 0.00209654 -0.0008348452 0.0021036077 0.0050208575 -1590.8196 0 667300 -1590.8196 -1590.8196 5.2185664e-08 -2.6362846e-06 2.9280821e-06 -1.3524052e-07 -1590.8196 0 667317 -1590.8196 -1590.8196 1.5792963e-08 -1.5170019e-06 8.7516416e-07 6.8921659e-07 -1590.8196 0 Loop time of 2.33168 on 1 procs for 813 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 = -1590.81697033 -1590.81956135 -1590.81956135 Force two-norm initial, final = 3.18493 2.56768e-09 Force max component initial, final = 2.23648 1.74379e-09 Final line search alpha, max atom move = 1 1.74379e-09 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7082 | 1.7082 | 1.7082 | 0.0 | 73.26 Neigh | 0.26873 | 0.26873 | 0.26873 | 0.0 | 11.52 Comm | 0.083827 | 0.083827 | 0.083827 | 0.0 | 3.60 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.05 Other | | 0.2696 | | | 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: 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 = 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 : 667317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667317 -1590.5775 -1590.5775 962.60006 -1827.4974 1697.153 3018.1445 -1590.5775 0 667400 -1590.5834 -1590.5834 139.90761 110.46178 195.27656 113.98448 -1590.5834 0 667500 -1590.5835 -1590.5835 -1.5050182 -15.015446 -5.6446877 16.145079 -1590.5835 0 667600 -1590.5835 -1590.5835 -1.5336442 -3.3459473 -2.1979124 0.94292716 -1590.5835 0 667663 -1590.5835 -1590.5835 -0.0070816274 -0.8689684 -0.025843406 0.87356692 -1590.5835 0 Loop time of 0.793584 on 1 procs for 346 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 = -1590.57751076 -1590.58352662 -1590.58352662 Force two-norm initial, final = 4.6187 0.00163653 Force max component initial, final = 3.46909 0.00100405 Final line search alpha, max atom move = 1 0.00100405 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49941 | 0.49941 | 0.49941 | 0.0 | 62.93 Neigh | 0.16474 | 0.16474 | 0.16474 | 0.0 | 20.76 Comm | 0.032194 | 0.032194 | 0.032194 | 0.0 | 4.06 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.05 Other | | 0.09673 | | | 12.19 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: 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 = 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 : 667663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667663 -1590.013 -1590.013 2362.6266 -1968.0745 2016.4666 7039.4877 -1590.013 0 667700 -1590.0409 -1590.0409 -956.58243 -1582.3041 258.6599 -1546.1031 -1590.0409 0 667800 -1590.043 -1590.043 -134.40165 -12.32087 -166.00066 -224.88343 -1590.043 0 667900 -1590.043 -1590.043 34.483952 22.197557 23.825048 57.429252 -1590.043 0 668000 -1590.0431 -1590.0431 -0.82117667 -2.6864755 0.84904543 -0.62609994 -1590.0431 0 668100 -1590.0431 -1590.0431 -1.9660074 -2.0038569 -1.9513074 -1.942858 -1590.0431 0 668200 -1590.0431 -1590.0431 -0.021599072 -0.32086269 0.27743417 -0.021368689 -1590.0431 0 668300 -1590.0431 -1590.0431 0.0066549392 -0.012870772 0.0085044229 0.024331167 -1590.0431 0 668400 -1590.0431 -1590.0431 2.0101312e-05 4.2620613e-05 -1.1009466e-05 2.869279e-05 -1590.0431 0 668500 -1590.0431 -1590.0431 -1.2382695e-07 -1.3764071e-07 1.3035254e-07 -3.6419267e-07 -1590.0431 0 668513 -1590.0431 -1590.0431 8.1919477e-08 3.2809174e-07 9.2157987e-08 -1.744913e-07 -1590.0431 0 Loop time of 2.07618 on 1 procs for 850 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 = -1590.01299068 -1590.04305276 -1590.04305276 Force two-norm initial, final = 9.04459 4.58317e-10 Force max component initial, final = 8.09203 3.77302e-10 Final line search alpha, max atom move = 1 3.77302e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4193 | 1.4193 | 1.4193 | 0.0 | 68.36 Neigh | 0.37514 | 0.37514 | 0.37514 | 0.0 | 18.07 Comm | 0.11214 | 0.11214 | 0.11214 | 0.0 | 5.40 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.05 Other | | 0.1683 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 668513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668513 -1589.2862 -1589.2862 3280.8787 -1860.5602 2098.3581 9604.8382 -1589.2862 0 668600 -1589.3374 -1589.3374 -355.85375 -669.32525 -156.11056 -242.12544 -1589.3374 0 668700 -1589.3383 -1589.3383 17.423662 -21.988407 77.323173 -3.0637788 -1589.3383 0 668800 -1589.3383 -1589.3383 0.95940338 2.7786934 0.95989074 -0.86037396 -1589.3383 0 668900 -1589.3383 -1589.3383 -1.02556 -0.038957712 -0.65418543 -2.3835368 -1589.3383 0 669000 -1589.3383 -1589.3383 -0.042214029 0.018381085 -0.054475291 -0.090547879 -1589.3383 0 669100 -1589.3383 -1589.3383 -0.0027417463 -0.0016717758 0.00087214376 -0.0074256068 -1589.3383 0 669200 -1589.3383 -1589.3383 -1.221079e-06 6.4987238e-06 1.9877012e-05 -3.0038972e-05 -1589.3383 0 669300 -1589.3383 -1589.3383 1.7846116e-07 -1.3323984e-06 1.4326238e-06 4.3515807e-07 -1589.3383 0 669314 -1589.3383 -1589.3383 7.8236695e-08 1.2596167e-07 1.6593809e-07 -5.7189683e-08 -1589.3383 0 Loop time of 1.90932 on 1 procs for 801 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 = -1589.28620234 -1589.33832679 -1589.33832679 Force two-norm initial, final = 11.9457 2.63457e-10 Force max component initial, final = 11.0435 1.90833e-10 Final line search alpha, max atom move = 1 1.90833e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3575 | 1.3575 | 1.3575 | 0.0 | 71.10 Neigh | 0.28509 | 0.28509 | 0.28509 | 0.0 | 14.93 Comm | 0.076502 | 0.076502 | 0.076502 | 0.0 | 4.01 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.06 Other | | 0.1889 | | | 9.89 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: 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 = 237 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 : 669314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669314 -1588.5288 -1588.5288 3500.8488 -1762.6195 1977.3125 10287.853 -1588.5288 0 669400 -1588.5875 -1588.5875 60.593027 110.14594 97.821062 -26.18792 -1588.5875 0 669500 -1588.5881 -1588.5881 2.1126961 -10.371446 16.270888 0.43864675 -1588.5881 0 669600 -1588.5881 -1588.5881 2.748929 4.2624766 -0.11154042 4.0958509 -1588.5881 0 669700 -1588.5881 -1588.5881 2.1358628 -3.8488794 8.6290602 1.6274075 -1588.5881 0 669800 -1588.5881 -1588.5881 1.3525628 0.049554772 1.489684 2.5184495 -1588.5881 0 669900 -1588.5881 -1588.5881 -1.0029 -1.3232784 -0.59445653 -1.0909651 -1588.5881 0 670000 -1588.5881 -1588.5881 -0.18072616 -0.72390151 -0.028011448 0.20973447 -1588.5881 0 670094 -1588.5881 -1588.5881 -0.0065667101 -0.0090957119 -0.0059680274 -0.004636391 -1588.5881 0 Loop time of 2.1306 on 1 procs for 780 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 = -1588.52879445 -1588.588072 -1588.588072 Force two-norm initial, final = 12.6962 1.46284e-05 Force max component initial, final = 11.8325 1.04664e-05 Final line search alpha, max atom move = 1 1.04664e-05 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4204 | 1.4204 | 1.4204 | 0.0 | 66.67 Neigh | 0.44065 | 0.44065 | 0.44065 | 0.0 | 20.68 Comm | 0.073481 | 0.073481 | 0.073481 | 0.0 | 3.45 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.021485 | 0.021485 | 0.021485 | 0.0 | 1.01 Other | | 0.1744 | | | 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: 59623 ave 59623 max 59623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59623 Ave neighs/atom = 513.991 Neighbor list builds = 219 Dangerous builds = 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 : 670094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670094 -1587.822 -1587.822 3386.8999 -1570.7546 1731.4997 9999.9545 -1587.822 0 670100 -1587.8582 -1587.8582 -537.93717 -1237.3871 955.75132 -1332.1757 -1587.8582 0 670200 -1587.876 -1587.876 17.448266 21.087882 7.9336954 23.32322 -1587.876 0 670300 -1587.8764 -1587.8764 -224.74972 -97.532473 -270.55027 -306.16643 -1587.8764 0 670400 -1587.8764 -1587.8764 2.8020825 14.21098 -1.3938744 -4.4108576 -1587.8764 0 670461 -1587.8764 -1587.8764 -0.18134545 0.27545953 0.18155897 -1.0010549 -1587.8764 0 Loop time of 1.70072 on 1 procs for 367 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 = -1587.82198188 -1587.8764149 -1587.8764149 Force two-norm initial, final = 12.2645 0.00122523 Force max component initial, final = 11.5053 0.0011517 Final line search alpha, max atom move = 1 0.0011517 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0551 | 1.0551 | 1.0551 | 0.0 | 62.04 Neigh | 0.44775 | 0.44775 | 0.44775 | 0.0 | 26.33 Comm | 0.085263 | 0.085263 | 0.085263 | 0.0 | 5.01 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.03 Other | | 0.1119 | | | 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: 59699 ave 59699 max 59699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59699 Ave neighs/atom = 514.647 Neighbor list builds = 219 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 : 670461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670461 -1587.2084 -1587.2084 2967.1024 -1310.8496 1456.5036 8755.6533 -1587.2084 0 670500 -1587.2479 -1587.2479 -85.322994 -117.78303 -98.909699 -39.276252 -1587.2479 0 670600 -1587.2505 -1587.2505 21.037372 64.456775 -5.3391293 3.9944713 -1587.2505 0 670700 -1587.2507 -1587.2507 -3.195198 -2.0642093 -11.004486 3.4831014 -1587.2507 0 670800 -1587.2507 -1587.2507 -0.81690259 2.2954106 -4.9523431 0.20622473 -1587.2507 0 670900 -1587.2507 -1587.2507 8.0152872 8.3141041 -7.8497394 23.581497 -1587.2507 0 670968 -1587.2507 -1587.2507 0.12934112 0.23273973 -0.23236372 0.38764736 -1587.2507 0 Loop time of 2.16322 on 1 procs for 507 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 = -1587.20836968 -1587.2506649 -1587.2506649 Force two-norm initial, final = 10.7211 0.000729632 Force max component initial, final = 10.0771 0.000446142 Final line search alpha, max atom move = 1 0.000446142 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3535 | 1.3535 | 1.3535 | 0.0 | 62.57 Neigh | 0.58921 | 0.58921 | 0.58921 | 0.0 | 27.24 Comm | 0.082642 | 0.082642 | 0.082642 | 0.0 | 3.82 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.03 Other | | 0.137 | | | 6.33 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: 59595 ave 59595 max 59595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59595 Ave neighs/atom = 513.75 Neighbor list builds = 221 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 : 670968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670968 -1586.7083 -1586.7083 2447.2928 -1034.479 1151.8124 7224.545 -1586.7083 0 671000 -1586.7349 -1586.7349 422.34783 210.2992 -309.29791 1366.0422 -1586.7349 0 671100 -1586.737 -1586.737 60.365574 125.23569 -162.31195 218.17298 -1586.737 0 671200 -1586.7371 -1586.7371 -1.5538627 -4.2706454 4.8865731 -5.2775159 -1586.7371 0 671300 -1586.7371 -1586.7371 -1.0243677 1.3533878 -2.1464154 -2.2800757 -1586.7371 0 671400 -1586.7371 -1586.7371 -0.14566477 -0.18668172 0.017822575 -0.26813517 -1586.7371 0 671500 -1586.7371 -1586.7371 0.088594506 0.087975555 0.080134338 0.097673624 -1586.7371 0 671600 -1586.7371 -1586.7371 0.031655476 0.12519792 -0.03518349 0.0049519956 -1586.7371 0 671625 -1586.7371 -1586.7371 -0.12534757 0.0098228263 -0.11823541 -0.26763013 -1586.7371 0 Loop time of 1.70956 on 1 procs for 657 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 = -1586.70828175 -1586.73711507 -1586.73711507 Force two-norm initial, final = 8.82625 0.000347766 Force max component initial, final = 8.3175 0.000308112 Final line search alpha, max atom move = 1 0.000308112 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1113 | 1.1113 | 1.1113 | 0.0 | 65.01 Neigh | 0.36536 | 0.36536 | 0.36536 | 0.0 | 21.37 Comm | 0.076366 | 0.076366 | 0.076366 | 0.0 | 4.47 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.05 Other | | 0.1554 | | | 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: 59579 ave 59579 max 59579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59579 Ave neighs/atom = 513.612 Neighbor list builds = 185 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671625 -1586.3307 -1586.3307 1865.287 -780.31049 866.54356 5509.628 -1586.3307 0 671700 -1586.3472 -1586.3472 253.48539 168.33646 322.16171 269.95801 -1586.3472 0 671800 -1586.3475 -1586.3475 -6.8081952 -12.273479 -37.698291 29.547185 -1586.3475 0 671900 -1586.3475 -1586.3475 -4.5179613 3.0014735 -3.3746903 -13.180667 -1586.3475 0 672000 -1586.3475 -1586.3475 1.0162112 2.6489293 -0.33599702 0.73570132 -1586.3475 0 672100 -1586.3475 -1586.3475 -1.4234183 -2.743942 -0.6533253 -0.87298778 -1586.3475 0 672200 -1586.3475 -1586.3475 -0.13107715 -0.022887978 -0.29645088 -0.073892593 -1586.3475 0 672300 -1586.3475 -1586.3475 -0.07544155 -0.11096957 0.021437984 -0.13679307 -1586.3475 0 672400 -1586.3475 -1586.3475 -0.10567951 -0.15025176 -0.11863845 -0.048148304 -1586.3475 0 672500 -1586.3475 -1586.3475 -1.3512384e-05 -2.2386366e-05 -9.8699892e-06 -8.2807977e-06 -1586.3475 0 672600 -1586.3475 -1586.3475 -7.5736347e-07 6.4312433e-06 -3.2714297e-06 -5.431904e-06 -1586.3475 0 672676 -1586.3475 -1586.3475 -1.7652286e-07 -3.5682618e-07 -1.63672e-07 -9.0704033e-09 -1586.3475 0 Loop time of 2.9554 on 1 procs for 1051 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 = -1586.33069703 -1586.34745944 -1586.34745944 Force two-norm initial, final = 6.72331 4.54599e-10 Force max component initial, final = 6.34479 4.11011e-10 Final line search alpha, max atom move = 1 4.11011e-10 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2352 | 2.2352 | 2.2352 | 0.0 | 75.63 Neigh | 0.30982 | 0.30982 | 0.30982 | 0.0 | 10.48 Comm | 0.14186 | 0.14186 | 0.14186 | 0.0 | 4.80 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.001209 | 0.001209 | 0.001209 | 0.0 | 0.04 Other | | 0.267 | | | 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: 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 = 167 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 : 672676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672676 -1586.0801 -1586.0801 1148.059 -604.60841 523.16739 3525.618 -1586.0801 0 672700 -1586.0868 -1586.0868 5.018227 -100.16239 -147.59471 262.81178 -1586.0868 0 672800 -1586.0874 -1586.0874 6.2678667 0.89023084 13.951924 3.9614452 -1586.0874 0 672900 -1586.0875 -1586.0875 -1.7288597 -0.32475918 1.3010244 -6.1628443 -1586.0875 0 673000 -1586.0875 -1586.0875 -0.10702058 -1.6083762 -2.2087189 3.4960334 -1586.0875 0 673100 -1586.0875 -1586.0875 -0.031977629 -0.00069248699 -0.14608525 0.050844855 -1586.0875 0 673200 -1586.0875 -1586.0875 -0.0011005486 -0.041844335 0.043254408 -0.0047117186 -1586.0875 0 673300 -1586.0875 -1586.0875 0.000269615 0.0094923731 -0.012852096 0.0041685677 -1586.0875 0 673400 -1586.0875 -1586.0875 -3.9926909e-05 -4.0040905e-05 -4.9322947e-05 -3.0416875e-05 -1586.0875 0 673500 -1586.0875 -1586.0875 1.0699796e-07 2.3741084e-07 9.9477546e-08 -1.5894521e-08 -1586.0875 0 673588 -1586.0875 -1586.0875 9.2093298e-08 1.8494137e-07 1.2206472e-07 -3.0726194e-08 -1586.0875 0 Loop time of 3.25455 on 1 procs for 912 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 = -1586.08008379 -1586.08745772 -1586.08745772 Force two-norm initial, final = 4.32452 2.64892e-10 Force max component initial, final = 4.06086 2.13051e-10 Final line search alpha, max atom move = 1 2.13051e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4543 | 2.4543 | 2.4543 | 0.0 | 75.41 Neigh | 0.36776 | 0.36776 | 0.36776 | 0.0 | 11.30 Comm | 0.11089 | 0.11089 | 0.11089 | 0.0 | 3.41 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.01 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.04 Other | | 0.32 | | | 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: 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 = 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 : 673588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673588 -1585.9575 -1585.9575 563.88904 -252.85142 254.12471 1690.3938 -1585.9575 0 673600 -1585.959 -1585.959 -94.320043 -217.81625 -93.298911 28.15503 -1585.959 0 673700 -1585.9593 -1585.9593 -2.8067021 -15.456833 -4.8067678 11.843494 -1585.9593 0 673800 -1585.9593 -1585.9593 -0.38347468 -0.28796165 0.35781951 -1.2202819 -1585.9593 0 673900 -1585.9593 -1585.9593 -0.017072023 0.043104239 0.061854106 -0.15617441 -1585.9593 0 674000 -1585.9593 -1585.9593 -0.15291726 -0.066507459 -0.26790964 -0.12433468 -1585.9593 0 674100 -1585.9593 -1585.9593 -0.080677039 -0.038828256 -0.077302353 -0.12590051 -1585.9593 0 674200 -1585.9593 -1585.9593 -0.041492911 -0.034685324 -0.06427576 -0.025517651 -1585.9593 0 674300 -1585.9593 -1585.9593 -1.1035264e-05 -8.561281e-05 9.5768745e-05 -4.3261726e-05 -1585.9593 0 674400 -1585.9593 -1585.9593 -3.0069363e-07 -1.6867785e-06 1.4319695e-06 -6.4727192e-07 -1585.9593 0 674500 -1585.9593 -1585.9593 6.724486e-09 -2.7286214e-09 6.0289546e-08 -3.7387467e-08 -1585.9593 0 674600 -1585.9593 -1585.9593 -3.3745866e-08 -1.0467074e-08 6.6642061e-08 -1.5741259e-07 -1585.9593 0 674637 -1585.9593 -1585.9593 -2.9561282e-09 -5.988731e-10 -2.0987826e-09 -6.170729e-09 -1585.9593 0 Loop time of 3.16231 on 1 procs for 1049 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 = -1585.95752171 -1585.95931354 -1585.95931354 Force two-norm initial, final = 2.07204 1.4289e-11 Force max component initial, final = 1.94728 7.10847e-12 Final line search alpha, max atom move = 1 7.10847e-12 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6091 | 2.6091 | 2.6091 | 0.0 | 82.50 Neigh | 0.16555 | 0.16555 | 0.16555 | 0.0 | 5.24 Comm | 0.11245 | 0.11245 | 0.11245 | 0.0 | 3.56 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Modify | 0.001555 | 0.001555 | 0.001555 | 0.0 | 0.05 Other | | 0.2734 | | | 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: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 Neighbor list builds = 112 Dangerous builds = 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 : 674637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674637 -1585.9622 -1585.9622 -8.6798651 3.2600036 -3.5006418 -25.798957 -1585.9622 0 674700 -1585.9622 -1585.9622 -0.91024899 -0.3641872 -1.2447955 -1.1217642 -1585.9622 0 674800 -1585.9622 -1585.9622 -0.65708077 -0.75809321 -0.61091982 -0.60222928 -1585.9622 0 674900 -1585.9622 -1585.9622 -0.078438161 -0.15960929 0.067930086 -0.14363528 -1585.9622 0 675000 -1585.9622 -1585.9622 0.00072531816 8.4269191e-05 0.0036986803 -0.001606995 -1585.9622 0 675051 -1585.9622 -1585.9622 -0.0052583405 -0.044170277 0.037521093 -0.0091258375 -1585.9622 0 Loop time of 1.35801 on 1 procs for 414 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 = -1585.96220015 -1585.96220045 -1585.96220045 Force two-norm initial, final = 0.0309306 6.77522e-05 Force max component initial, final = 0.0297215 5.08859e-05 Final line search alpha, max atom move = 1 5.08859e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1635 | 1.1635 | 1.1635 | 0.0 | 85.68 Neigh | 0.0094862 | 0.0094862 | 0.0094862 | 0.0 | 0.70 Comm | 0.041049 | 0.041049 | 0.041049 | 0.0 | 3.02 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.04 Other | | 0.1433 | | | 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: 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 = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675051 -1586.0948 -1586.0948 -578.2564 260.53095 -263.63145 -1731.6687 -1586.0948 0 675100 -1586.0966 -1586.0966 -9.8328961 -17.484572 12.122936 -24.137052 -1586.0966 0 675200 -1586.0967 -1586.0967 10.442922 -13.877925 39.926349 5.2803409 -1586.0967 0 675300 -1586.0967 -1586.0967 -5.1787985 -6.1052163 -1.8379723 -7.5932068 -1586.0967 0 675400 -1586.0967 -1586.0967 -2.9903584 -2.0339631 -0.27309912 -6.664013 -1586.0967 0 675500 -1586.0967 -1586.0967 -0.017906372 -0.016473094 -0.0031724759 -0.034073547 -1586.0967 0 675600 -1586.0967 -1586.0967 -0.0264882 -0.018282503 -0.040783548 -0.02039855 -1586.0967 0 675700 -1586.0967 -1586.0967 -0.00014623276 -0.00050939246 -4.7779879e-05 0.00011847405 -1586.0967 0 675800 -1586.0967 -1586.0967 -4.1268698e-06 -4.3182329e-06 -5.1210043e-06 -2.9413722e-06 -1586.0967 0 675854 -1586.0967 -1586.0967 -2.2808472e-08 -1.4462159e-08 -4.0507419e-08 -1.3455839e-08 -1586.0967 0 Loop time of 2.16572 on 1 procs for 803 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 = -1586.09480931 -1586.09668128 -1586.09668128 Force two-norm initial, final = 2.11914 6.96882e-11 Force max component initial, final = 1.99495 4.66633e-11 Final line search alpha, max atom move = 1 4.66633e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6404 | 1.6404 | 1.6404 | 0.0 | 75.75 Neigh | 0.24073 | 0.24073 | 0.24073 | 0.0 | 11.12 Comm | 0.070349 | 0.070349 | 0.070349 | 0.0 | 3.25 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.01 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.05 Other | | 0.2128 | | | 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: 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 = 122 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 : 675854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675854 -1586.3548 -1586.3548 -1137.9248 591.34731 -521.06849 -3484.0533 -1586.3548 0 675900 -1586.3617 -1586.3617 177.33721 99.166743 297.85581 134.98908 -1586.3617 0 676000 -1586.3621 -1586.3621 -1.3007259 -9.2008968 -2.3316574 7.6303763 -1586.3621 0 676100 -1586.3622 -1586.3622 -0.012399235 -0.019305977 0.088753425 -0.10664515 -1586.3622 0 676200 -1586.3622 -1586.3622 2.3489724 2.4079086 3.3167569 1.3222518 -1586.3622 0 676300 -1586.3622 -1586.3622 -0.74699292 0.031977809 0.079069006 -2.3520256 -1586.3622 0 676362 -1586.3622 -1586.3622 -0.024367749 0.010727433 -0.013094489 -0.070736191 -1586.3622 0 Loop time of 1.3165 on 1 procs for 508 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 = -1586.35480923 -1586.36215128 -1586.36215128 Force two-norm initial, final = 4.26484 0.000107861 Force max component initial, final = 4.0135 8.14863e-05 Final line search alpha, max atom move = 1 8.14863e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93588 | 0.93588 | 0.93588 | 0.0 | 71.09 Neigh | 0.23699 | 0.23699 | 0.23699 | 0.0 | 18.00 Comm | 0.043111 | 0.043111 | 0.043111 | 0.0 | 3.27 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.05 Other | | 0.09968 | | | 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: 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 = 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 : 676362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676362 -1586.7406 -1586.7406 -1702.0487 717.02995 -748.57438 -5074.6017 -1586.7406 0 676400 -1586.7554 -1586.7554 -241.6575 136.58739 -163.40532 -698.15456 -1586.7554 0 676500 -1586.7566 -1586.7566 -47.865341 -78.943622 -150.91146 86.259055 -1586.7566 0 676600 -1586.7566 -1586.7566 -0.10278723 -15.047287 1.5243633 13.214562 -1586.7566 0 676700 -1586.7566 -1586.7566 0.055946821 0.54029888 0.37684768 -0.74930609 -1586.7566 0 676800 -1586.7566 -1586.7566 -2.2664409 -2.2131898 -3.3820363 -1.2040966 -1586.7566 0 676900 -1586.7566 -1586.7566 0.19164304 0.14339553 0.20475141 0.22678218 -1586.7566 0 677000 -1586.7566 -1586.7566 0.062465749 0.0038940193 0.044886749 0.13861648 -1586.7566 0 677100 -1586.7566 -1586.7566 0.22164475 0.14966092 0.18916315 0.32611018 -1586.7566 0 677200 -1586.7566 -1586.7566 0.0062311081 -0.0056922051 0.0013044236 0.023081106 -1586.7566 0 677209 -1586.7566 -1586.7566 -0.0079579148 -0.0057623574 -0.014299446 -0.0038119406 -1586.7566 0 Loop time of 2.12345 on 1 procs for 847 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 = -1586.74059601 -1586.75659538 -1586.75659538 Force two-norm initial, final = 6.18823 3.18653e-05 Force max component initial, final = 5.84497 1.64672e-05 Final line search alpha, max atom move = 1 1.64672e-05 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5759 | 1.5759 | 1.5759 | 0.0 | 74.21 Neigh | 0.2051 | 0.2051 | 0.2051 | 0.0 | 9.66 Comm | 0.097282 | 0.097282 | 0.097282 | 0.0 | 4.58 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.04 Other | | 0.244 | | | 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: 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 = 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 : 677209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677209 -1587.2481 -1587.2481 -2167.0944 987.08975 -960.64905 -6527.7239 -1587.2481 0 677300 -1587.2747 -1587.2747 -596.94843 -863.23235 -356.03695 -571.576 -1587.2747 0 677400 -1587.2751 -1587.2751 -0.12147723 9.0811958 -13.765424 4.3197961 -1587.2751 0 677500 -1587.2751 -1587.2751 -6.4167217 0.61104932 -19.205371 -0.65584305 -1587.2751 0 677600 -1587.2751 -1587.2751 -1.6752023 -1.0948622 -4.6421641 0.71141944 -1587.2751 0 677700 -1587.2751 -1587.2751 -0.18414696 -0.1180211 -0.19518768 -0.2392321 -1587.2751 0 677800 -1587.2751 -1587.2751 -0.073497295 -0.10611982 -0.0067932302 -0.10757884 -1587.2751 0 677900 -1587.2751 -1587.2751 -0.00051244502 -0.00015298565 -0.0010644834 -0.00031986601 -1587.2751 0 678000 -1587.2751 -1587.2751 -2.819252e-07 -9.3598055e-07 -7.2807924e-07 8.1828419e-07 -1587.2751 0 678100 -1587.2751 -1587.2751 5.3528285e-08 1.3520104e-07 8.8117963e-08 -6.2734151e-08 -1587.2751 0 678105 -1587.2751 -1587.2751 5.8426435e-09 -1.8738622e-09 -9.6851598e-09 2.9086952e-08 -1587.2751 0 Loop time of 2.35161 on 1 procs for 896 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 = -1587.24807478 -1587.27509616 -1587.27509616 Force two-norm initial, final = 7.9715 4.93477e-11 Force max component initial, final = 7.51716 3.34966e-11 Final line search alpha, max atom move = 1 3.34966e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.632 | 1.632 | 1.632 | 0.0 | 69.40 Neigh | 0.39136 | 0.39136 | 0.39136 | 0.0 | 16.64 Comm | 0.11124 | 0.11124 | 0.11124 | 0.0 | 4.73 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.04 Other | | 0.2158 | | | 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: 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 = 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 : 678105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678105 -1587.8658 -1587.8658 -2648.6747 1144.4511 -1277.2324 -7813.2427 -1587.8658 0 678200 -1587.9048 -1587.9048 57.374643 80.212249 -29.155625 121.06731 -1587.9048 0 678300 -1587.9051 -1587.9051 -36.465379 -2.6300124 -45.76672 -60.999405 -1587.9051 0 678400 -1587.9051 -1587.9051 0.2551328 5.1341446 -1.3700826 -2.9986636 -1587.9051 0 678500 -1587.9051 -1587.9051 -0.066439673 -0.060237218 0.12826028 -0.26734208 -1587.9051 0 678600 -1587.9051 -1587.9051 -0.61694774 -0.30380438 -0.67962259 -0.86741625 -1587.9051 0 678700 -1587.9051 -1587.9051 0.021657941 0.044721254 0.026235349 -0.0059827804 -1587.9051 0 678800 -1587.9051 -1587.9051 -0.0087783333 -0.022568881 -0.0038429178 7.6799093e-05 -1587.9051 0 678900 -1587.9051 -1587.9051 -2.3119112e-05 -3.0095441e-05 -1.8329441e-05 -2.0932455e-05 -1587.9051 0 679000 -1587.9051 -1587.9051 -5.0020515e-09 -2.222143e-08 7.0071316e-08 -6.2856041e-08 -1587.9051 0 679100 -1587.9051 -1587.9051 -2.971282e-08 -1.3659095e-08 -4.0790042e-08 -3.4689324e-08 -1587.9051 0 679104 -1587.9051 -1587.9051 4.0406778e-09 6.2830471e-09 8.7355451e-09 -2.8965587e-09 -1587.9051 0 Loop time of 2.68135 on 1 procs for 999 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 = -1587.86581116 -1587.9050654 -1587.9050654 Force two-norm initial, final = 9.5556 2.78098e-11 Force max component initial, final = 8.99524 1.00544e-11 Final line search alpha, max atom move = 1 1.00544e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0336 | 2.0336 | 2.0336 | 0.0 | 75.84 Neigh | 0.28441 | 0.28441 | 0.28441 | 0.0 | 10.61 Comm | 0.10263 | 0.10263 | 0.10263 | 0.0 | 3.83 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.01 Modify | 0.0013058 | 0.0013058 | 0.0013058 | 0.0 | 0.05 Other | | 0.259 | | | 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: 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 = 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 : 679104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679104 -1588.5704 -1588.5704 -2953.4547 1355.9115 -1503.7646 -8712.5111 -1588.5704 0 679200 -1588.6199 -1588.6199 -113.76954 55.183209 -394.71156 -1.7802815 -1588.6199 0 679300 -1588.6203 -1588.6203 -2.9397318 -7.7701119 -2.2693386 1.220255 -1588.6203 0 679400 -1588.6203 -1588.6203 -0.86657717 4.4386667 4.254831 -11.293229 -1588.6203 0 679500 -1588.6203 -1588.6203 4.2085295 2.6878424 6.0565329 3.8812133 -1588.6203 0 679600 -1588.6203 -1588.6203 -0.11781963 -0.15748002 0.056734404 -0.25271329 -1588.6203 0 679605 -1588.6203 -1588.6203 -0.0046001871 -0.0185042 0.06779336 -0.063089721 -1588.6203 0 Loop time of 2.1852 on 1 procs for 501 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 = -1588.57036682 -1588.62031376 -1588.62031376 Force two-norm initial, final = 10.6841 0.000231154 Force max component initial, final = 10.0275 7.80029e-05 Final line search alpha, max atom move = 1 7.80029e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3392 | 1.3392 | 1.3392 | 0.0 | 61.28 Neigh | 0.47349 | 0.47349 | 0.47349 | 0.0 | 21.67 Comm | 0.12245 | 0.12245 | 0.12245 | 0.0 | 5.60 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.03 Other | | 0.2491 | | | 11.40 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: 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 = 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 : 679605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679605 -1589.3185 -1589.3185 -3049.9149 1517.9009 -1695.7605 -8971.8849 -1589.3185 0 679700 -1589.3713 -1589.3713 -45.586139 -25.271688 -95.12525 -16.361478 -1589.3713 0 679800 -1589.3723 -1589.3723 -1.835245 2.5961919 -32.091603 23.989676 -1589.3723 0 679900 -1589.3723 -1589.3723 22.816673 63.652869 7.9419766 -3.144827 -1589.3723 0 680000 -1589.3723 -1589.3723 4.7358752 8.5832302 7.1115026 -1.4871071 -1589.3723 0 680100 -1589.3723 -1589.3723 -2.2308387 -3.5450765 0.48991677 -3.6373565 -1589.3723 0 680143 -1589.3723 -1589.3723 -0.029430655 -0.033297089 -0.039577489 -0.015417387 -1589.3723 0 Loop time of 1.40872 on 1 procs for 538 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 = -1589.31848086 -1589.37230358 -1589.37230358 Force two-norm initial, final = 11.0582 0.00010268 Force max component initial, final = 10.3224 4.55232e-05 Final line search alpha, max atom move = 1 4.55232e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92313 | 0.92313 | 0.92313 | 0.0 | 65.53 Neigh | 0.28684 | 0.28684 | 0.28684 | 0.0 | 20.36 Comm | 0.06337 | 0.06337 | 0.06337 | 0.0 | 4.50 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.06 Other | | 0.1344 | | | 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: 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 = 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 : 680143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680143 -1590.0287 -1590.0287 -2833.1814 1640.0156 -1813.8163 -8325.7436 -1590.0287 0 680200 -1590.0745 -1590.0745 346.3464 451.96623 679.14992 -92.076952 -1590.0745 0 680300 -1590.0759 -1590.0759 -9.8529949 -58.394171 -39.034465 67.869651 -1590.0759 0 680400 -1590.076 -1590.076 -11.532107 -29.326395 5.8652619 -11.135189 -1590.076 0 680500 -1590.076 -1590.076 -0.70120181 -0.64649874 0.49169723 -1.9488039 -1590.076 0 680600 -1590.076 -1590.076 -0.31854281 -0.24952604 -0.29808635 -0.40801604 -1590.076 0 680700 -1590.076 -1590.076 0.01578235 0.0065768168 -0.0050542869 0.045824519 -1590.076 0 680800 -1590.076 -1590.076 -0.0072952074 0.016880201 0.02834291 -0.067108734 -1590.076 0 680900 -1590.076 -1590.076 -0.0021663415 -0.013535993 0.019977075 -0.012940106 -1590.076 0 680937 -1590.076 -1590.076 -5.4920706e-05 0.0027648388 -0.0023641336 -0.00056546729 -1590.076 0 Loop time of 2.67678 on 1 procs for 794 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 = -1590.02873835 -1590.07596865 -1590.07596865 Force two-norm initial, final = 10.3636 5.75169e-06 Force max component initial, final = 9.57575 3.1784e-06 Final line search alpha, max atom move = 1 3.1784e-06 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9162 | 1.9162 | 1.9162 | 0.0 | 71.59 Neigh | 0.38313 | 0.38313 | 0.38313 | 0.0 | 14.31 Comm | 0.09735 | 0.09735 | 0.09735 | 0.0 | 3.64 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.04 Other | | 0.2787 | | | 10.41 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: 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 = 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 : 680937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680937 -1590.583 -1590.583 -2167.7238 1680.8148 -1813.3012 -6370.6849 -1590.583 0 681000 -1590.6096 -1590.6096 112.16905 -241.30687 123.12031 454.69373 -1590.6096 0 681100 -1590.6104 -1590.6104 -38.942589 -63.027657 -28.449933 -25.350176 -1590.6104 0 681200 -1590.6106 -1590.6106 -2.3622589 -5.8758517 -0.060019055 -1.150906 -1590.6106 0 681300 -1590.6106 -1590.6106 2.5176408 -1.9298543 0.91501618 8.5677604 -1590.6106 0 681400 -1590.6106 -1590.6106 0.13539233 0.088480495 0.039376868 0.27831963 -1590.6106 0 681500 -1590.6106 -1590.6106 -0.057614681 -0.071299265 -0.066792682 -0.034752097 -1590.6106 0 681600 -1590.6106 -1590.6106 -0.0053681814 -0.0050822497 -0.017535377 0.0065130825 -1590.6106 0 681700 -1590.6106 -1590.6106 -0.0045863693 -0.0021042895 -0.00086863577 -0.010786182 -1590.6106 0 681800 -1590.6106 -1590.6106 8.8143105e-07 5.8353697e-07 8.2400104e-07 1.2367552e-06 -1590.6106 0 681857 -1590.6106 -1590.6106 1.3509433e-08 -1.7170855e-07 2.2496056e-07 -1.2723709e-08 -1590.6106 0 Loop time of 2.22904 on 1 procs for 920 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 = -1590.58299689 -1590.61059892 -1590.61059892 Force two-norm initial, final = 8.14784 3.54371e-10 Force max component initial, final = 7.32485 2.58625e-10 Final line search alpha, max atom move = 1 2.58625e-10 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6641 | 1.6641 | 1.6641 | 0.0 | 74.66 Neigh | 0.30269 | 0.30269 | 0.30269 | 0.0 | 13.58 Comm | 0.070199 | 0.070199 | 0.070199 | 0.0 | 3.15 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.0012548 | 0.0012548 | 0.0012548 | 0.0 | 0.06 Other | | 0.1906 | | | 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: 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 = 216 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 : 681857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681857 -1590.8317 -1590.8317 -915.223 1676.1876 -1614.1332 -2807.7233 -1590.8317 0 681900 -1590.8368 -1590.8368 68.121295 -55.997033 14.980388 245.38053 -1590.8368 0 682000 -1590.8371 -1590.8371 -29.925565 -17.08975 -31.007673 -41.67927 -1590.8371 0 682100 -1590.8372 -1590.8372 -7.1085628 -16.719117 -10.273752 5.6671807 -1590.8372 0 682200 -1590.8372 -1590.8372 0.16381001 0.24910389 0.9332723 -0.69094616 -1590.8372 0 682300 -1590.8372 -1590.8372 -0.036530625 0.10120543 -0.36852915 0.15773185 -1590.8372 0 682400 -1590.8372 -1590.8372 -0.0003141717 -0.0062491941 0.0010093699 0.0042973091 -1590.8372 0 682500 -1590.8372 -1590.8372 -1.2227714e-05 -1.1107972e-05 -2.4820884e-05 -7.542859e-07 -1590.8372 0 682600 -1590.8372 -1590.8372 -3.0499061e-07 1.189363e-07 -5.2982815e-07 -5.0407998e-07 -1590.8372 0 682700 -1590.8372 -1590.8372 -9.1812041e-08 -8.9650954e-08 -1.4705611e-07 -3.8729057e-08 -1590.8372 0 682786 -1590.8372 -1590.8372 -3.2731981e-08 -7.8698963e-08 -1.5021808e-07 1.307211e-07 -1590.8372 0 Loop time of 2.32492 on 1 procs for 929 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 = -1590.83167693 -1590.83715099 -1590.83715099 Force two-norm initial, final = 4.30009 2.79004e-10 Force max component initial, final = 3.22752 1.72682e-10 Final line search alpha, max atom move = 1 1.72682e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.782 | 1.782 | 1.782 | 0.0 | 76.65 Neigh | 0.27739 | 0.27739 | 0.27739 | 0.0 | 11.93 Comm | 0.082026 | 0.082026 | 0.082026 | 0.0 | 3.53 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0011783 | 0.0011783 | 0.0011783 | 0.0 | 0.05 Other | | 0.1821 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 154 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 : 682786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682786 -1590.6552 -1590.6552 781.5969 1490.423 -1266.4511 2120.8188 -1590.6552 0 682800 -1590.6576 -1590.6576 -121.5496 101.73204 -219.59911 -246.78172 -1590.6576 0 682900 -1590.6581 -1590.6581 -33.857251 -77.411359 36.288979 -60.449372 -1590.6581 0 683000 -1590.6582 -1590.6582 2.8880939 1.3312276 4.827074 2.5059801 -1590.6582 0 683100 -1590.6582 -1590.6582 0.42275872 0.42920461 0.68601214 0.15305942 -1590.6582 0 683200 -1590.6582 -1590.6582 0.14396752 0.41647808 -0.18860057 0.20402505 -1590.6582 0 683300 -1590.6582 -1590.6582 0.0030111763 0.0037974178 0.007137953 -0.0019018418 -1590.6582 0 683400 -1590.6582 -1590.6582 2.655805e-05 0.00016916028 3.4377024e-05 -0.00012386315 -1590.6582 0 683500 -1590.6582 -1590.6582 -8.6245879e-08 1.0772583e-06 -1.8245361e-06 4.8854016e-07 -1590.6582 0 683600 -1590.6582 -1590.6582 -4.0945968e-08 -2.3985004e-07 3.3576035e-07 -2.1874821e-07 -1590.6582 0 683679 -1590.6582 -1590.6582 -2.1882319e-07 -3.9483117e-07 -2.3195581e-07 -2.9682579e-08 -1590.6582 0 Loop time of 2.25919 on 1 procs for 893 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 = -1590.65521484 -1590.6581579 -1590.6581579 Force two-norm initial, final = 3.3948 5.86207e-10 Force max component initial, final = 2.43768 4.53823e-10 Final line search alpha, max atom move = 1 4.53823e-10 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8537 | 1.8537 | 1.8537 | 0.0 | 82.05 Neigh | 0.12562 | 0.12562 | 0.12562 | 0.0 | 5.56 Comm | 0.060591 | 0.060591 | 0.060591 | 0.0 | 2.68 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0013285 | 0.0013285 | 0.0013285 | 0.0 | 0.06 Other | | 0.2177 | | | 9.63 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: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 120 Dangerous builds = 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 : 683679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683679 -1590.044 -1590.044 2664.2496 1186.9602 -727.4555 7533.2442 -1590.044 0 683700 -1590.0734 -1590.0734 -1060.5836 -2242.5981 217.35946 -1156.512 -1590.0734 0 683800 -1590.0773 -1590.0773 6.4914573 -27.760303 14.482215 32.75246 -1590.0773 0 683900 -1590.0774 -1590.0774 -2.2452446 12.117955 3.2311476 -22.084836 -1590.0774 0 684000 -1590.0774 -1590.0774 -4.0814614 -6.5564283 -3.0620937 -2.6258621 -1590.0774 0 684100 -1590.0774 -1590.0774 0.19420597 -0.49580306 1.0585129 0.019908087 -1590.0774 0 684200 -1590.0774 -1590.0774 0.21823259 -0.22074531 0.92731265 -0.051869565 -1590.0774 0 684300 -1590.0774 -1590.0774 0.086724653 0.082055003 0.074788173 0.10333078 -1590.0774 0 684400 -1590.0774 -1590.0774 0.00055112684 0.00059377974 0.00075175635 0.00030784444 -1590.0774 0 684500 -1590.0774 -1590.0774 -3.7386344e-08 -1.5430828e-07 -1.9169056e-08 6.1318306e-08 -1590.0774 0 684565 -1590.0774 -1590.0774 -5.4304099e-08 -6.6687031e-08 -2.9867926e-08 -6.6357341e-08 -1590.0774 0 Loop time of 2.29959 on 1 procs for 886 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 = -1590.04396742 -1590.0774152 -1590.0774152 Force two-norm initial, final = 9.16923 1.30466e-10 Force max component initial, final = 8.65941 7.6677e-11 Final line search alpha, max atom move = 1 7.6677e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6292 | 1.6292 | 1.6292 | 0.0 | 70.85 Neigh | 0.34091 | 0.34091 | 0.34091 | 0.0 | 14.82 Comm | 0.1019 | 0.1019 | 0.1019 | 0.0 | 4.43 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.05 Other | | 0.2262 | | | 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: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 232 Dangerous builds = 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 : 684565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684565 -1589.1182 -1589.1182 4123.0466 684.9742 -245.66462 11929.83 -1589.1182 0 684600 -1589.1931 -1589.1931 -52.672591 -76.239107 47.479908 -129.25858 -1589.1931 0 684700 -1589.1983 -1589.1983 126.48789 114.9449 195.59225 68.926512 -1589.1983 0 684800 -1589.1984 -1589.1984 -2.9797181 -49.023187 15.429768 24.654265 -1589.1984 0 684900 -1589.1984 -1589.1984 1.4317533 4.8260532 -0.31010179 -0.22069145 -1589.1984 0 685000 -1589.1984 -1589.1984 -0.23683226 -0.32526076 -0.72059517 0.33535914 -1589.1984 0 685100 -1589.1984 -1589.1984 0.015138847 1.6922179 -0.88628833 -0.76051306 -1589.1984 0 685200 -1589.1984 -1589.1984 -0.1258787 -0.14738772 -0.10320674 -0.12704163 -1589.1984 0 685300 -1589.1984 -1589.1984 -0.016859614 -0.091869326 0.025303496 0.015986987 -1589.1984 0 685331 -1589.1984 -1589.1984 0.0087641188 0.0088947236 0.0087653917 0.0086322412 -1589.1984 0 Loop time of 2.06647 on 1 procs for 766 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 = -1589.11816492 -1589.19839639 -1589.19839639 Force two-norm initial, final = 14.3232 2.60443e-05 Force max component initial, final = 13.7167 1.02319e-05 Final line search alpha, max atom move = 1 1.02319e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3449 | 1.3449 | 1.3449 | 0.0 | 65.08 Neigh | 0.47732 | 0.47732 | 0.47732 | 0.0 | 23.10 Comm | 0.087416 | 0.087416 | 0.087416 | 0.0 | 4.23 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.05 Other | | 0.1556 | | | 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: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 228 Dangerous builds = 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 : 685331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685331 -1588.0509 -1588.0509 4931.8318 75.019542 153.10214 14567.374 -1588.0509 0 685400 -1588.1624 -1588.1624 31.172466 -24.061533 52.371368 65.207563 -1588.1624 0 685500 -1588.1656 -1588.1656 -25.667246 -13.705252 -37.821485 -25.474999 -1588.1656 0 685600 -1588.1657 -1588.1657 -7.7946226 -15.184895 -2.2389878 -5.959985 -1588.1657 0 685700 -1588.1657 -1588.1657 -6.2208282 -0.086464886 -18.006565 -0.56945459 -1588.1657 0 685800 -1588.1657 -1588.1657 2.076146 1.7945993 0.83581585 3.5980227 -1588.1657 0 685900 -1588.1657 -1588.1657 -1.3524658 -1.0445667 0.83371617 -3.846547 -1588.1657 0 686000 -1588.1657 -1588.1657 -0.12251206 0.035376811 -0.72826245 0.32534947 -1588.1657 0 686100 -1588.1657 -1588.1657 0.10616882 -0.070961557 1.4039089 -1.0144409 -1588.1657 0 686200 -1588.1657 -1588.1657 0.16612098 0.092008122 0.26835362 0.13800121 -1588.1657 0 686300 -1588.1657 -1588.1657 0.024875507 0.10250402 0.032527152 -0.060404648 -1588.1657 0 686400 -1588.1657 -1588.1657 0.0048234854 -0.13405763 -0.060239715 0.2087678 -1588.1657 0 686500 -1588.1657 -1588.1657 0.0019219372 -0.00039853802 0.001215009 0.0049493405 -1588.1657 0 686600 -1588.1657 -1588.1657 -0.0012175663 0.00069309661 -0.00040754522 -0.0039382502 -1588.1657 0 686700 -1588.1657 -1588.1657 5.8880288e-06 -5.744822e-06 8.3314266e-07 2.2575766e-05 -1588.1657 0 686800 -1588.1657 -1588.1657 -1.8659346e-07 -2.5072551e-07 -1.5773023e-07 -1.5132464e-07 -1588.1657 0 686843 -1588.1657 -1588.1657 1.2699187e-08 -4.4915674e-09 -2.3813908e-08 6.6403036e-08 -1588.1657 0 Loop time of 3.99433 on 1 procs for 1512 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 = -1588.05088101 -1588.16567712 -1588.16567712 Force two-norm initial, final = 17.4557 2.10444e-10 Force max component initial, final = 16.7558 7.63728e-11 Final line search alpha, max atom move = 1 7.63728e-11 Iterations, force evaluations = 1512 3024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1647 | 3.1647 | 3.1647 | 0.0 | 79.23 Neigh | 0.34545 | 0.34545 | 0.34545 | 0.0 | 8.65 Comm | 0.13164 | 0.13164 | 0.13164 | 0.0 | 3.30 Output | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.01 Modify | 0.0017216 | 0.0017216 | 0.0017216 | 0.0 | 0.04 Other | | 0.3504 | | | 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: 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 = 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 : 686843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686843 -1586.9772 -1586.9772 5228.7652 -256.85613 360.02274 15583.129 -1586.9772 0 686900 -1587.0993 -1587.0993 41.371408 38.01056 -470.57882 556.68248 -1587.0993 0 687000 -1587.1036 -1587.1036 -82.099348 -189.16186 -19.627158 -37.509027 -1587.1036 0 687100 -1587.1037 -1587.1037 -4.1839893 -3.359489 -5.6574594 -3.5350197 -1587.1037 0 687200 -1587.1037 -1587.1037 -27.119381 -38.624299 -14.8584 -27.875444 -1587.1037 0 687300 -1587.1037 -1587.1037 0.011221135 0.037800711 -0.10618344 0.10204613 -1587.1037 0 687400 -1587.1037 -1587.1037 -0.0095169434 0.034380534 -0.034059986 -0.028871378 -1587.1037 0 687484 -1587.1037 -1587.1037 8.6265384e-05 0.002055003 -6.7913607e-05 -0.0017282933 -1587.1037 0 Loop time of 2.37514 on 1 procs for 641 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 = -1586.97717888 -1587.10370001 -1587.10370001 Force two-norm initial, final = 18.6596 5.79365e-06 Force max component initial, final = 17.9327 2.36636e-06 Final line search alpha, max atom move = 1 2.36636e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6019 | 1.6019 | 1.6019 | 0.0 | 67.45 Neigh | 0.4563 | 0.4563 | 0.4563 | 0.0 | 19.21 Comm | 0.14058 | 0.14058 | 0.14058 | 0.0 | 5.92 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.03 Other | | 0.1755 | | | 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: 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 = 229 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 : 687484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687484 -1585.9756 -1585.9756 4987.4422 -617.33671 448.62194 15131.042 -1585.9756 0 687500 -1586.0776 -1586.0776 2855.7611 6412.6598 1093.5045 1061.119 -1586.0776 0 687600 -1586.0933 -1586.0933 -107.1282 -108.82657 -142.38444 -70.173585 -1586.0933 0 687700 -1586.0934 -1586.0934 -9.3267654 -1.8182237 -8.4012118 -17.760861 -1586.0934 0 687800 -1586.0934 -1586.0934 -1.7516672 -1.0888847 -0.23174444 -3.9343724 -1586.0934 0 687900 -1586.0934 -1586.0934 -1.0039948 -0.11147189 -0.71648873 -2.1840237 -1586.0934 0 688000 -1586.0934 -1586.0934 0.94928043 0.99401328 1.9393532 -0.085525238 -1586.0934 0 688100 -1586.0934 -1586.0934 0.53801461 0.69652516 0.70014449 0.21737419 -1586.0934 0 688200 -1586.0934 -1586.0934 0.17961105 -0.83334125 0.4560853 0.9160891 -1586.0934 0 688300 -1586.0934 -1586.0934 0.0081669467 0.013579974 -0.019108741 0.030029607 -1586.0934 0 688302 -1586.0934 -1586.0934 0.0078034697 0.0065473707 0.014379352 0.0024836865 -1586.0934 0 Loop time of 2.30584 on 1 procs for 818 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 = -1585.9755874 -1586.09343327 -1586.09343327 Force two-norm initial, final = 18.126 2.36655e-05 Force max component initial, final = 17.4215 1.65635e-05 Final line search alpha, max atom move = 1 1.65635e-05 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4429 | 1.4429 | 1.4429 | 0.0 | 62.58 Neigh | 0.53683 | 0.53683 | 0.53683 | 0.0 | 23.28 Comm | 0.1361 | 0.1361 | 0.1361 | 0.0 | 5.90 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.04 Other | | 0.1889 | | | 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: 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 = 239 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 : 688302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688302 -1585.7586 -1585.7586 1505.0916 353.25318 -440.43601 4602.4576 -1585.7586 0 688400 -1585.7702 -1585.7702 -84.242033 138.93499 -268.2471 -123.41399 -1585.7702 0 688500 -1585.7704 -1585.7704 -7.3563639 0.16596097 -12.712524 -9.5225282 -1585.7704 0 688600 -1585.7704 -1585.7704 8.1582174 17.993237 3.9339615 2.5474538 -1585.7704 0 688700 -1585.7704 -1585.7704 3.0194028 1.5918622 9.7163831 -2.250037 -1585.7704 0 688800 -1585.7704 -1585.7704 0.14701267 0.021981149 0.35066885 0.068388007 -1585.7704 0 688900 -1585.7704 -1585.7704 0.00037919014 0.00015874024 0.00045054849 0.00052828169 -1585.7704 0 688967 -1585.7704 -1585.7704 -4.1292859e-05 -8.3107913e-05 -6.119187e-05 2.0421206e-05 -1585.7704 0 Loop time of 2.45985 on 1 procs for 665 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 = -1585.75864117 -1585.77044509 -1585.77044509 Force two-norm initial, final = 5.54274 1.5467e-07 Force max component initial, final = 5.30186 9.57526e-08 Final line search alpha, max atom move = 1 9.57526e-08 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7077 | 1.7077 | 1.7077 | 0.0 | 69.42 Neigh | 0.4225 | 0.4225 | 0.4225 | 0.0 | 17.18 Comm | 0.16074 | 0.16074 | 0.16074 | 0.0 | 6.53 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.03 Other | | 0.168 | | | 6.83 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: 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 = 233 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688967 -1584.7542 -1584.7542 4692.1479 -653.5097 363.19697 14366.757 -1584.7542 0 689000 -1584.848 -1584.848 -716.2918 -2358.0664 -849.4672 1058.6582 -1584.848 0 689100 -1584.8563 -1584.8563 -2.2151423 -12.710853 8.6188853 -2.5534592 -1584.8563 0 689200 -1584.8564 -1584.8564 -14.213564 -4.0465984 -22.602785 -15.991309 -1584.8564 0 689300 -1584.8564 -1584.8564 3.1768073 1.6126906 5.6070961 2.3106352 -1584.8564 0 689400 -1584.8564 -1584.8564 0.78118886 -0.18544049 0.81334034 1.7156667 -1584.8564 0 689500 -1584.8564 -1584.8564 0.020314022 -0.4011513 0.21377339 0.24831998 -1584.8564 0 689600 -1584.8564 -1584.8564 -0.58398828 -1.0947612 -0.24754167 -0.40966192 -1584.8564 0 689700 -1584.8564 -1584.8564 0.21656653 0.38895827 0.18986337 0.070877949 -1584.8564 0 689800 -1584.8564 -1584.8564 -0.0193445 -0.020285193 -0.10872983 0.070981527 -1584.8564 0 689886 -1584.8564 -1584.8564 0.0043569932 -0.094971211 0.090281959 0.017760233 -1584.8564 0 Loop time of 2.12807 on 1 procs for 919 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 = -1584.75422505 -1584.85640286 -1584.85640286 Force two-norm initial, final = 17.1791 0.000168269 Force max component initial, final = 16.5528 0.000109485 Final line search alpha, max atom move = 1 0.000109485 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.491 | 1.491 | 1.491 | 0.0 | 70.07 Neigh | 0.32617 | 0.32617 | 0.32617 | 0.0 | 15.33 Comm | 0.078333 | 0.078333 | 0.078333 | 0.0 | 3.68 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.05 Other | | 0.2313 | | | 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: 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 = 186 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689886 -1583.9929 -1583.9929 3946.6175 -795.45405 351.42162 12283.885 -1583.9929 0 689900 -1584.0553 -1584.0553 -655.14204 126.88694 -1909.7719 -182.54116 -1584.0553 0 690000 -1584.0697 -1584.0697 -61.900194 79.431814 -126.0222 -139.1102 -1584.0697 0 690100 -1584.07 -1584.07 -4.3621428 -4.9650861 -6.1507778 -1.9705644 -1584.07 0 690200 -1584.07 -1584.07 4.5583548 5.0185006 4.1964491 4.4601148 -1584.07 0 690300 -1584.07 -1584.07 -1.2551952 -1.161484 0.97141111 -3.5755127 -1584.07 0 690400 -1584.07 -1584.07 -0.027921366 -0.026535928 -0.052279546 -0.0049486259 -1584.07 0 690500 -1584.07 -1584.07 -0.0055610768 -0.003676287 -0.0085740993 -0.004432844 -1584.07 0 690600 -1584.07 -1584.07 0.012781421 0.005569742 0.020036726 0.012737793 -1584.07 0 690700 -1584.07 -1584.07 -1.0670302e-07 1.5236722e-06 1.07962e-06 -2.9234013e-06 -1584.07 0 690751 -1584.07 -1584.07 -2.8887938e-08 -3.5789044e-08 -1.5183896e-09 -4.9356381e-08 -1584.07 0 Loop time of 2.43258 on 1 procs for 865 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 = -1583.99293904 -1584.07001577 -1584.07001577 Force two-norm initial, final = 14.7168 7.83186e-11 Force max component initial, final = 14.1601 5.68943e-11 Final line search alpha, max atom move = 1 5.68943e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8698 | 1.8698 | 1.8698 | 0.0 | 76.86 Neigh | 0.28357 | 0.28357 | 0.28357 | 0.0 | 11.66 Comm | 0.092727 | 0.092727 | 0.092727 | 0.0 | 3.81 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.01 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.04 Other | | 0.1852 | | | 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: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 227 Dangerous builds = 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 : 690751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690751 -1583.3587 -1583.3587 3258.3179 -809.2121 262.44173 10321.724 -1583.3587 0 690800 -1583.411 -1583.411 59.82315 96.460736 134.37605 -51.367341 -1583.411 0 690900 -1583.4136 -1583.4136 -5.0190376 -16.473589 -17.414416 18.830893 -1583.4136 0 691000 -1583.4136 -1583.4136 -16.915785 5.9000493 -51.592491 -5.0549149 -1583.4136 0 691100 -1583.4136 -1583.4136 -0.71835582 -0.27584375 -1.2913002 -0.58792356 -1583.4136 0 691200 -1583.4136 -1583.4136 0.97020065 -0.77486338 1.0415853 2.64388 -1583.4136 0 691300 -1583.4136 -1583.4136 -0.38571085 -0.027111945 -0.4805827 -0.64943792 -1583.4136 0 691400 -1583.4136 -1583.4136 0.26176297 0.078613633 0.5062404 0.20043486 -1583.4136 0 691500 -1583.4136 -1583.4136 -0.002828955 -0.0038573531 -0.0036183642 -0.0010111476 -1583.4136 0 691600 -1583.4136 -1583.4136 1.2474096e-06 -9.6662558e-05 6.542583e-05 3.4978956e-05 -1583.4136 0 691621 -1583.4136 -1583.4136 -4.7411365e-05 -9.7374529e-06 -0.00011650152 -1.5995126e-05 -1583.4136 0 Loop time of 2.20213 on 1 procs for 870 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 = -1583.35870767 -1583.41361781 -1583.41361781 Force two-norm initial, final = 12.3731 1.43246e-07 Force max component initial, final = 11.9035 1.344e-07 Final line search alpha, max atom move = 1 1.344e-07 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4731 | 1.4731 | 1.4731 | 0.0 | 66.89 Neigh | 0.42587 | 0.42587 | 0.42587 | 0.0 | 19.34 Comm | 0.085577 | 0.085577 | 0.085577 | 0.0 | 3.89 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.05 Other | | 0.2163 | | | 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: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 274 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 : 691621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691621 -1582.8492 -1582.8492 2598.1191 -746.79225 235.11672 8306.0327 -1582.8492 0 691700 -1582.8844 -1582.8844 -173.19664 -344.80361 21.894815 -196.68113 -1582.8844 0 691800 -1582.8853 -1582.8853 -85.699861 -172.73433 14.003501 -98.368753 -1582.8853 0 691900 -1582.8853 -1582.8853 -19.546772 9.9574635 -47.140739 -21.45704 -1582.8853 0 692000 -1582.8853 -1582.8853 -0.041586165 1.1335884 0.020281753 -1.2786287 -1582.8853 0 692100 -1582.8853 -1582.8853 -0.52688911 -0.88650562 -0.37218217 -0.32197953 -1582.8853 0 692200 -1582.8853 -1582.8853 0.0031431244 0.0043709731 0.072850676 -0.067792275 -1582.8853 0 692300 -1582.8853 -1582.8853 0.021022165 0.017899913 0.016900032 0.02826655 -1582.8853 0 692400 -1582.8853 -1582.8853 1.2534738e-06 1.6259186e-06 1.8166578e-06 3.1784503e-07 -1582.8853 0 692500 -1582.8853 -1582.8853 4.9364953e-08 -4.0761001e-08 8.6961064e-08 1.018948e-07 -1582.8853 0 692545 -1582.8853 -1582.8853 1.9270492e-08 -3.6492942e-09 2.511478e-08 3.6345991e-08 -1582.8853 0 Loop time of 2.83936 on 1 procs for 924 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 = -1582.8491687 -1582.88533688 -1582.88533688 Force two-norm initial, final = 9.96664 1.1526e-10 Force max component initial, final = 9.58249 4.19315e-11 Final line search alpha, max atom move = 1 4.19315e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0801 | 2.0801 | 2.0801 | 0.0 | 73.26 Neigh | 0.24238 | 0.24238 | 0.24238 | 0.0 | 8.54 Comm | 0.087507 | 0.087507 | 0.087507 | 0.0 | 3.08 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.04 Other | | 0.428 | | | 15.07 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 206 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692545 -1582.4595 -1582.4595 2003.7388 -585.12232 208.60452 6387.7341 -1582.4595 0 692600 -1582.48 -1582.48 -38.585372 25.113848 -106.31485 -34.555117 -1582.48 0 692700 -1582.481 -1582.481 21.31277 145.41222 -119.83684 38.362919 -1582.481 0 692800 -1582.481 -1582.481 -4.4014298 -5.175436 6.4006687 -14.429522 -1582.481 0 692900 -1582.481 -1582.481 0.11636702 0.090632223 -0.025897484 0.28436632 -1582.481 0 693000 -1582.481 -1582.481 -0.098709818 -0.074240257 -0.19946291 -0.022426285 -1582.481 0 693100 -1582.481 -1582.481 -0.0030369801 -0.045970503 0.033897718 0.0029618441 -1582.481 0 693200 -1582.481 -1582.481 -0.01260909 -0.0040010181 -0.032991772 -0.00083447889 -1582.481 0 693300 -1582.481 -1582.481 0.00038491905 -0.0011247028 0.016837198 -0.014557738 -1582.481 0 693400 -1582.481 -1582.481 -1.9997531e-05 -6.3514133e-06 -2.914005e-05 -2.4501129e-05 -1582.481 0 693500 -1582.481 -1582.481 3.9756115e-07 6.3908485e-07 -9.4451014e-07 1.4981088e-06 -1582.481 0 693600 -1582.481 -1582.481 4.6035113e-08 1.4764004e-07 -3.2898618e-07 3.1945147e-07 -1582.481 0 693640 -1582.481 -1582.481 -1.1410274e-07 -6.5771799e-08 -1.9329747e-07 -8.3238964e-08 -1582.481 0 Loop time of 3.37965 on 1 procs for 1095 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 = -1582.45947343 -1582.48103152 -1582.48103152 Force two-norm initial, final = 7.66358 2.60341e-10 Force max component initial, final = 7.37168 2.23121e-10 Final line search alpha, max atom move = 1 2.23121e-10 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5714 | 2.5714 | 2.5714 | 0.0 | 76.08 Neigh | 0.32036 | 0.32036 | 0.32036 | 0.0 | 9.48 Comm | 0.1317 | 0.1317 | 0.1317 | 0.0 | 3.90 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.0013185 | 0.0013185 | 0.0013185 | 0.0 | 0.04 Other | | 0.3546 | | | 10.49 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 693640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693640 -1582.1857 -1582.1857 1389.1212 -453.65589 132.27621 4488.7433 -1582.1857 0 693700 -1582.1962 -1582.1962 -94.13137 42.465352 -207.1385 -117.72096 -1582.1962 0 693800 -1582.1965 -1582.1965 7.4777932 4.4416838 7.6791422 10.312554 -1582.1965 0 693900 -1582.1965 -1582.1965 5.3343977 2.0282323 8.5379541 5.4370066 -1582.1965 0 694000 -1582.1965 -1582.1965 -0.42526964 -1.0835394 -0.061294636 -0.13097493 -1582.1965 0 694100 -1582.1965 -1582.1965 -0.21001858 0.27943231 -1.4947269 0.58523881 -1582.1965 0 694200 -1582.1965 -1582.1965 -0.13838577 -0.22845463 -0.071499708 -0.11520297 -1582.1965 0 694300 -1582.1965 -1582.1965 -0.0011082066 -0.0042580971 0.0043019031 -0.0033684259 -1582.1965 0 694400 -1582.1965 -1582.1965 -1.393159e-07 -1.0413656e-06 6.1063398e-06 -5.4829219e-06 -1582.1965 0 694418 -1582.1965 -1582.1965 9.8057826e-09 1.7000099e-08 1.3313764e-08 -8.9651504e-10 -1582.1965 0 Loop time of 1.77722 on 1 procs for 778 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 = -1582.18574534 -1582.196525 -1582.196525 Force two-norm initial, final = 5.38795 2.06511e-10 Force max component initial, final = 5.18144 4.62204e-11 Final line search alpha, max atom move = 1 4.62204e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2588 | 1.2588 | 1.2588 | 0.0 | 70.83 Neigh | 0.26841 | 0.26841 | 0.26841 | 0.0 | 15.10 Comm | 0.062994 | 0.062994 | 0.062994 | 0.0 | 3.54 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.05 Other | | 0.1859 | | | 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: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 Neighbor list builds = 158 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694418 -1582.024 -1582.024 810.98458 -272.46788 65.192745 2640.2289 -1582.024 0 694500 -1582.0276 -1582.0276 9.2266018 5.5784177 19.244886 2.8565021 -1582.0276 0 694600 -1582.0277 -1582.0277 4.8259312 20.022087 -3.4097546 -2.1345387 -1582.0277 0 694700 -1582.0277 -1582.0277 2.8807675 4.701019 -1.3645486 5.3058321 -1582.0277 0 694800 -1582.0277 -1582.0277 0.42969484 0.2193745 0.57814464 0.49156537 -1582.0277 0 694900 -1582.0277 -1582.0277 0.0064058376 0.007099965 0.005563359 0.0065541888 -1582.0277 0 695000 -1582.0277 -1582.0277 0.00031632291 0.00068023277 0.00029866965 -2.9933701e-05 -1582.0277 0 695039 -1582.0277 -1582.0277 -1.263946e-05 -1.3458198e-05 -1.201949e-05 -1.2440692e-05 -1582.0277 0 Loop time of 1.95001 on 1 procs for 621 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 = -1582.02395192 -1582.02774004 -1582.02774004 Force two-norm initial, final = 3.16903 3.44389e-08 Force max component initial, final = 3.0482 1.55395e-08 Final line search alpha, max atom move = 1 1.55395e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.451 | 1.451 | 1.451 | 0.0 | 74.41 Neigh | 0.13202 | 0.13202 | 0.13202 | 0.0 | 6.77 Comm | 0.10818 | 0.10818 | 0.10818 | 0.0 | 5.55 Output | 0.015316 | 0.015316 | 0.015316 | 0.0 | 0.79 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.04 Other | | 0.2428 | | | 12.45 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 695039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695039 -1581.9732 -1581.9732 296.48946 -16.508228 40.202077 865.77453 -1581.9732 0 695100 -1581.9736 -1581.9736 -36.111175 27.146037 -56.186181 -79.29338 -1581.9736 0 695200 -1581.9736 -1581.9736 0.22229398 -1.5281569 1.5262287 0.66881021 -1581.9736 0 695300 -1581.9736 -1581.9736 -0.048414554 -0.11159949 0.29192769 -0.32557186 -1581.9736 0 695400 -1581.9736 -1581.9736 0.0049566521 -0.018906351 0.1482453 -0.11446899 -1581.9736 0 695500 -1581.9736 -1581.9736 -0.0027070521 0.0040764415 -0.0033931531 -0.0088044448 -1581.9736 0 695600 -1581.9736 -1581.9736 -6.1932967e-05 0.00065171975 -0.0001049404 -0.00073257825 -1581.9736 0 695700 -1581.9736 -1581.9736 -7.5462265e-06 -2.4916812e-05 3.7496033e-05 -3.5217901e-05 -1581.9736 0 695750 -1581.9736 -1581.9736 1.122186e-07 1.5021674e-07 1.4346277e-07 4.2976292e-08 -1581.9736 0 Loop time of 1.66215 on 1 procs for 711 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 = -1581.97316474 -1581.9735733 -1581.9735733 Force two-norm initial, final = 1.03415 2.82146e-09 Force max component initial, final = 0.999658 6.29873e-10 Final line search alpha, max atom move = 1 6.29873e-10 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2442 | 1.2442 | 1.2442 | 0.0 | 74.86 Neigh | 0.24089 | 0.24089 | 0.24089 | 0.0 | 14.49 Comm | 0.048121 | 0.048121 | 0.048121 | 0.0 | 2.90 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.05 Other | | 0.1279 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695750 -1582.0323 -1582.0323 -245.23102 107.54064 22.791375 -866.02507 -1582.0323 0 695800 -1582.0327 -1582.0327 -12.988534 -29.747568 45.43067 -54.648704 -1582.0327 0 695900 -1582.0327 -1582.0327 -17.915754 -22.093959 -29.859641 -1.7936623 -1582.0327 0 696000 -1582.0327 -1582.0327 0.23911604 0.021525791 1.3995742 -0.70375184 -1582.0327 0 696100 -1582.0327 -1582.0327 -0.10978703 -0.25170518 -0.29061563 0.21295972 -1582.0327 0 696200 -1582.0327 -1582.0327 -0.00096657104 0.0038177847 0.0022700464 -0.0089875443 -1582.0327 0 696300 -1582.0327 -1582.0327 -5.3642883e-05 0.00070707131 -0.00036325943 -0.00050474053 -1582.0327 0 696400 -1582.0327 -1582.0327 -2.3197427e-05 -2.9490975e-05 -2.4694372e-05 -1.5406935e-05 -1582.0327 0 696500 -1582.0327 -1582.0327 -2.2732048e-07 -3.9841629e-07 -1.6638094e-07 -1.1716421e-07 -1582.0327 0 696600 -1582.0327 -1582.0327 9.5390826e-08 2.8000332e-08 1.9983812e-07 5.8334022e-08 -1582.0327 0 696657 -1582.0327 -1582.0327 -3.7506839e-08 -1.0392988e-07 -5.5310852e-08 4.6720214e-08 -1582.0327 0 Loop time of 2.69268 on 1 procs for 907 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 = -1582.03229234 -1582.03272676 -1582.03272676 Force two-norm initial, final = 1.0433 1.48736e-10 Force max component initial, final = 0.999985 1.20002e-10 Final line search alpha, max atom move = 1 1.20002e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1395 | 2.1395 | 2.1395 | 0.0 | 79.46 Neigh | 0.12876 | 0.12876 | 0.12876 | 0.0 | 4.78 Comm | 0.11968 | 0.11968 | 0.11968 | 0.0 | 4.44 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.04 Other | | 0.3034 | | | 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: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 Neighbor list builds = 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 : 696657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696657 -1582.2016 -1582.2016 -773.93412 290.06646 -38.452667 -2573.4161 -1582.2016 0 696700 -1582.2052 -1582.2052 -226.94 -64.851051 -255.78028 -360.18866 -1582.2052 0 696800 -1582.2054 -1582.2054 11.20403 33.891838 -19.331211 19.051462 -1582.2054 0 696900 -1582.2054 -1582.2054 -0.975176 -7.6495527 5.1016966 -0.37767192 -1582.2054 0 697000 -1582.2054 -1582.2054 0.47525231 -0.54696298 0.74819384 1.2245261 -1582.2054 0 697100 -1582.2054 -1582.2054 -0.062651572 -0.034237638 -0.01415917 -0.13955791 -1582.2054 0 697114 -1582.2054 -1582.2054 0.0026304358 -0.0062763051 0.021918532 -0.0077509201 -1582.2054 0 Loop time of 1.05283 on 1 procs for 457 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 = -1582.20161946 -1582.20543803 -1582.20543803 Force two-norm initial, final = 3.09182 3.71098e-05 Force max component initial, final = 2.97138 2.53057e-05 Final line search alpha, max atom move = 1 2.53057e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74763 | 0.74763 | 0.74763 | 0.0 | 71.01 Neigh | 0.18531 | 0.18531 | 0.18531 | 0.0 | 17.60 Comm | 0.037953 | 0.037953 | 0.037953 | 0.0 | 3.60 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.05 Other | | 0.0813 | | | 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: 59424 ave 59424 max 59424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59424 Ave neighs/atom = 512.276 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 : 697114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697114 -1582.4838 -1582.4838 -1295.3545 447.4608 -100.88726 -4232.6369 -1582.4838 0 697200 -1582.4941 -1582.4941 -37.860586 -19.663078 -45.330822 -48.587858 -1582.4941 0 697300 -1582.4943 -1582.4943 -1.6358873 0.044033946 0.10056039 -5.0522563 -1582.4943 0 697400 -1582.4943 -1582.4943 0.403004 0.43684128 0.32508308 0.44708765 -1582.4943 0 697469 -1582.4943 -1582.4943 0.15478459 0.20753181 0.15491608 0.10190589 -1582.4943 0 Loop time of 1.01498 on 1 procs for 355 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 = -1582.48377209 -1582.4942893 -1582.4942893 Force two-norm initial, final = 5.08238 0.000364815 Force max component initial, final = 4.88667 0.000239554 Final line search alpha, max atom move = 1 0.000239554 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69881 | 0.69881 | 0.69881 | 0.0 | 68.85 Neigh | 0.16675 | 0.16675 | 0.16675 | 0.0 | 16.43 Comm | 0.029909 | 0.029909 | 0.029909 | 0.0 | 2.95 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.04 Other | | 0.119 | | | 11.73 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: 59440 ave 59440 max 59440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59440 Ave neighs/atom = 512.414 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 : 697469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697469 -1582.8818 -1582.8818 -1866.5449 475.68834 -198.01322 -5877.3097 -1582.8818 0 697500 -1582.9008 -1582.9008 -80.861559 -176.28567 -140.81946 74.520452 -1582.9008 0 697600 -1582.9025 -1582.9025 60.395841 93.497389 84.609453 3.0806807 -1582.9025 0 697700 -1582.9025 -1582.9025 2.2394234 9.970058 -6.8108941 3.5591063 -1582.9025 0 697800 -1582.9025 -1582.9025 -0.15655642 1.3886972 1.8904809 -3.7488473 -1582.9025 0 697900 -1582.9025 -1582.9025 -0.18049009 -0.21954131 -0.13298126 -0.1889477 -1582.9025 0 698000 -1582.9025 -1582.9025 -0.061210979 -0.018055992 -0.053184507 -0.11239244 -1582.9025 0 698004 -1582.9025 -1582.9025 0.090135549 0.090852339 0.13467259 0.044881719 -1582.9025 0 Loop time of 1.16489 on 1 procs for 535 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 = -1582.88184094 -1582.90247935 -1582.90247935 Force two-norm initial, final = 7.04363 0.00023114 Force max component initial, final = 6.7843 0.000155421 Final line search alpha, max atom move = 1 0.000155421 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77823 | 0.77823 | 0.77823 | 0.0 | 66.81 Neigh | 0.22925 | 0.22925 | 0.22925 | 0.0 | 19.68 Comm | 0.043996 | 0.043996 | 0.043996 | 0.0 | 3.78 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.05 Other | | 0.1127 | | | 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: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 Neighbor list builds = 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 : 698004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698004 -1583.4003 -1583.4003 -2355.8675 601.46338 -212.40029 -7456.6656 -1583.4003 0 698100 -1583.4338 -1583.4338 6.8431705 10.659559 33.794981 -23.925029 -1583.4338 0 698200 -1583.4342 -1583.4342 -0.85859641 -4.4184534 3.5180446 -1.6753805 -1583.4342 0 698300 -1583.4343 -1583.4343 -1.8541219 -1.2095428 -8.9533622 4.6005393 -1583.4343 0 698400 -1583.4343 -1583.4343 -0.64963459 -4.9155211 -3.2589562 6.2255735 -1583.4343 0 698500 -1583.4343 -1583.4343 -0.016051127 -0.3405573 0.4748317 -0.18242778 -1583.4343 0 698600 -1583.4343 -1583.4343 -0.17359227 -0.027138528 -0.31392048 -0.17971781 -1583.4343 0 698633 -1583.4343 -1583.4343 0.038692694 0.026605427 0.052061533 0.037411124 -1583.4343 0 Loop time of 1.61117 on 1 procs for 629 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 = -1583.40031669 -1583.43425221 -1583.43425221 Force two-norm initial, final = 8.93626 0.000128591 Force max component initial, final = 8.60524 6.00637e-05 Final line search alpha, max atom move = 1 6.00637e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95977 | 0.95977 | 0.95977 | 0.0 | 59.57 Neigh | 0.45912 | 0.45912 | 0.45912 | 0.0 | 28.50 Comm | 0.062678 | 0.062678 | 0.062678 | 0.0 | 3.89 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.05 Other | | 0.1287 | | | 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: 59416 ave 59416 max 59416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59416 Ave neighs/atom = 512.207 Neighbor list builds = 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 : 698633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698633 -1584.0434 -1584.0434 -2882.3792 635.44655 -284.23026 -8998.3539 -1584.0434 0 698700 -1584.0924 -1584.0924 -197.14528 -292.13499 -41.690293 -257.61056 -1584.0924 0 698800 -1584.0938 -1584.0938 43.5846 75.273913 -6.3260534 61.805939 -1584.0938 0 698900 -1584.0939 -1584.0939 0.78167912 4.254876 -2.2901197 0.38028101 -1584.0939 0 699000 -1584.0939 -1584.0939 1.4307858 2.6746371 1.4838138 0.13390658 -1584.0939 0 699100 -1584.0939 -1584.0939 -2.3956443 -1.8960633 -5.8110441 0.52017441 -1584.0939 0 699200 -1584.0939 -1584.0939 -0.41114008 -0.65096901 -0.4355398 -0.14691142 -1584.0939 0 699300 -1584.0939 -1584.0939 -0.3168962 0.016273676 -0.85632633 -0.11063596 -1584.0939 0 699400 -1584.0939 -1584.0939 -0.12093884 -0.07879486 -0.19518452 -0.088837148 -1584.0939 0 699500 -1584.0939 -1584.0939 -0.033858185 -0.0019758107 -0.047821766 -0.051776977 -1584.0939 0 699600 -1584.0939 -1584.0939 -0.0063599345 -0.0063770837 -0.010534553 -0.0021681671 -1584.0939 0 699700 -1584.0939 -1584.0939 -0.00065856424 -0.00058030233 -0.00067446802 -0.00072092238 -1584.0939 0 699800 -1584.0939 -1584.0939 5.7400811e-07 3.4599424e-07 6.7779756e-07 6.9823254e-07 -1584.0939 0 699866 -1584.0939 -1584.0939 6.7931597e-09 2.1661605e-08 1.7115742e-09 -2.9936998e-09 -1584.0939 0 Loop time of 2.7492 on 1 procs for 1233 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 = -1584.04340931 -1584.09385232 -1584.09385232 Force two-norm initial, final = 10.7785 4.7048e-11 Force max component initial, final = 10.3811 2.49797e-11 Final line search alpha, max atom move = 1 2.49797e-11 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0784 | 2.0784 | 2.0784 | 0.0 | 75.60 Neigh | 0.30972 | 0.30972 | 0.30972 | 0.0 | 11.27 Comm | 0.11889 | 0.11889 | 0.11889 | 0.0 | 4.32 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.01 Modify | 0.0014443 | 0.0014443 | 0.0014443 | 0.0 | 0.05 Other | | 0.2404 | | | 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: 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 = 194 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 : 699866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699866 -1584.8143 -1584.8143 -3347.9909 637.87637 -296.59443 -10385.255 -1584.8143 0 699900 -1584.8791 -1584.8791 -2075.4414 -1573.8678 -3235.7893 -1416.6672 -1584.8791 0 700000 -1584.8832 -1584.8832 -65.746592 -17.808857 -115.29403 -64.136885 -1584.8832 0 700100 -1584.8834 -1584.8834 2.1710226 13.481735 -11.106304 4.1376368 -1584.8834 0 700200 -1584.8834 -1584.8834 -2.3094073 -11.037983 -4.5513911 8.6611517 -1584.8834 0 700300 -1584.8834 -1584.8834 0.23791331 -0.4024108 0.44169136 0.67445937 -1584.8834 0 700400 -1584.8834 -1584.8834 0.18834541 0.30283545 -0.0036549065 0.26585569 -1584.8834 0 700500 -1584.8834 -1584.8834 0.031372767 -0.1309245 0.083152982 0.14188981 -1584.8834 0 700600 -1584.8834 -1584.8834 0.18412139 0.37788452 0.022073683 0.15240596 -1584.8834 0 700700 -1584.8834 -1584.8834 0.021230864 0.0011040449 0.025349122 0.037239426 -1584.8834 0 700773 -1584.8834 -1584.8834 -0.0084346579 -0.014117523 -0.019760937 0.0085744862 -1584.8834 0 Loop time of 1.9829 on 1 procs for 907 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 = -1584.8142527 -1584.88340469 -1584.88340469 Force two-norm initial, final = 12.4386 4.91315e-05 Force max component initial, final = 11.9766 2.27799e-05 Final line search alpha, max atom move = 1 2.27799e-05 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4591 | 1.4591 | 1.4591 | 0.0 | 73.58 Neigh | 0.26819 | 0.26819 | 0.26819 | 0.0 | 13.52 Comm | 0.068282 | 0.068282 | 0.068282 | 0.0 | 3.44 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.01 Modify | 0.0010736 | 0.0010736 | 0.0010736 | 0.0 | 0.05 Other | | 0.186 | | | 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: 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 = 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 : 700773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700773 -1585.7103 -1585.7103 -3830.5729 564.87715 -324.91409 -11731.682 -1585.7103 0 700800 -1585.7921 -1585.7921 -815.96876 -556.25487 -1439.2293 -452.42211 -1585.7921 0 700900 -1585.7995 -1585.7995 27.974249 -6.8293511 48.741674 42.010425 -1585.7995 0 701000 -1585.8001 -1585.8001 12.084287 -11.020152 -23.943358 71.216371 -1585.8001 0 701100 -1585.8001 -1585.8001 -1.3881066 0.33096586 -2.0994717 -2.3958141 -1585.8001 0 701200 -1585.8001 -1585.8001 -0.035787056 -0.013857631 -0.093648831 0.00014529508 -1585.8001 0 701300 -1585.8001 -1585.8001 0.43925127 -0.31536429 0.65822402 0.9748941 -1585.8001 0 701400 -1585.8001 -1585.8001 -0.013107657 0.35511896 -0.39297276 -0.0014691778 -1585.8001 0 701500 -1585.8001 -1585.8001 0.077376042 0.080500244 0.065388797 0.086239085 -1585.8001 0 701600 -1585.8001 -1585.8001 -0.0051983433 -0.0023830928 0.0085554813 -0.021767418 -1585.8001 0 701700 -1585.8001 -1585.8001 -0.0012174688 -0.00065726943 -0.0025218573 -0.00047327952 -1585.8001 0 701800 -1585.8001 -1585.8001 -3.2127399e-05 -3.8374166e-05 -1.630625e-05 -4.1701781e-05 -1585.8001 0 701900 -1585.8001 -1585.8001 4.0952819e-07 5.3689616e-07 2.4672074e-07 4.4496767e-07 -1585.8001 0 701962 -1585.8001 -1585.8001 -1.0071715e-07 -7.6821313e-08 -3.780492e-08 -1.8752521e-07 -1585.8001 0 Loop time of 2.53668 on 1 procs for 1189 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 = -1585.71031125 -1585.80009603 -1585.80009603 Force two-norm initial, final = 14.0396 2.57542e-10 Force max component initial, final = 13.5233 2.16169e-10 Final line search alpha, max atom move = 1 2.16169e-10 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9536 | 1.9536 | 1.9536 | 0.0 | 77.01 Neigh | 0.27391 | 0.27391 | 0.27391 | 0.0 | 10.80 Comm | 0.081285 | 0.081285 | 0.081285 | 0.0 | 3.20 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.01 Modify | 0.0013115 | 0.0013115 | 0.0013115 | 0.0 | 0.05 Other | | 0.2263 | | | 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: 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 = 203 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 : 701962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701962 -1586.72 -1586.72 -4170.8421 418.01059 -255.07497 -12675.462 -1586.72 0 702000 -1586.8205 -1586.8205 294.09267 611.76171 -0.8633995 271.37969 -1586.8205 0 702100 -1586.827 -1586.827 -89.751666 -21.220248 -185.00563 -63.02912 -1586.827 0 702200 -1586.8271 -1586.8271 2.2923851 30.780234 -29.205822 5.3027437 -1586.8271 0 702300 -1586.8272 -1586.8272 -9.5912301 0.16285503 -16.295589 -12.640956 -1586.8272 0 702400 -1586.8272 -1586.8272 -1.9221873 -0.24839889 2.323968 -7.842131 -1586.8272 0 702500 -1586.8272 -1586.8272 -0.01858673 -0.01023357 -0.012846599 -0.032680022 -1586.8272 0 702600 -1586.8272 -1586.8272 -0.072099722 -0.0029912331 -0.23188029 0.018572357 -1586.8272 0 702700 -1586.8272 -1586.8272 0.0032435334 0.0067608569 0.00077124434 0.0021984988 -1586.8272 0 702800 -1586.8272 -1586.8272 -1.4221873e-05 1.420888e-05 0.00015799323 -0.00021486773 -1586.8272 0 702900 -1586.8272 -1586.8272 -3.787593e-08 -4.6264534e-07 -1.5505518e-07 5.0407272e-07 -1586.8272 0 703000 -1586.8272 -1586.8272 -8.4357792e-08 -9.5482214e-08 1.3124926e-07 -2.8884042e-07 -1586.8272 0 703014 -1586.8272 -1586.8272 5.3485261e-08 9.1114345e-08 1.0391919e-07 -3.457775e-08 -1586.8272 0 Loop time of 2.41337 on 1 procs for 1052 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 = -1586.71996565 -1586.82715896 -1586.82715896 Force two-norm initial, final = 15.1677 1.93036e-10 Force max component initial, final = 14.6039 1.19673e-10 Final line search alpha, max atom move = 1 1.19673e-10 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.669 | 1.669 | 1.669 | 0.0 | 69.15 Neigh | 0.43268 | 0.43268 | 0.43268 | 0.0 | 17.93 Comm | 0.087712 | 0.087712 | 0.087712 | 0.0 | 3.63 Output | 0.015906 | 0.015906 | 0.015906 | 0.0 | 0.66 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.05 Other | | 0.207 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 232 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 : 703014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703014 -1587.8072 -1587.8072 -4378.0197 157.75554 -140.33729 -13151.477 -1587.8072 0 703100 -1587.9242 -1587.9242 -63.083973 -244.79918 -349.53101 405.07828 -1587.9242 0 703200 -1587.9249 -1587.9249 13.811728 16.829026 15.82253 8.7836289 -1587.9249 0 703300 -1587.925 -1587.925 -2.3134969 -3.2367587 4.2001344 -7.9038664 -1587.925 0 703400 -1587.925 -1587.925 1.6041168 2.4259812 -1.2494881 3.6358572 -1587.925 0 703500 -1587.925 -1587.925 -0.0074348697 -0.010037864 0.0026869696 -0.014953715 -1587.925 0 703600 -1587.925 -1587.925 -0.00010481758 -0.00018937231 -0.00020606388 8.0983436e-05 -1587.925 0 703700 -1587.925 -1587.925 -2.1577457e-05 -1.159564e-06 -1.8287242e-05 -4.5285566e-05 -1587.925 0 703742 -1587.925 -1587.925 1.161893e-07 1.1774572e-07 1.270162e-07 1.0380597e-07 -1587.925 0 Loop time of 1.60812 on 1 procs for 728 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 = -1587.80716236 -1587.92500821 -1587.92500821 Force two-norm initial, final = 15.7364 6.33899e-09 Force max component initial, final = 15.1443 1.6773e-09 Final line search alpha, max atom move = 1 1.6773e-09 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.093 | 1.093 | 1.093 | 0.0 | 67.97 Neigh | 0.33071 | 0.33071 | 0.33071 | 0.0 | 20.56 Comm | 0.070201 | 0.070201 | 0.070201 | 0.0 | 4.37 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.05 Other | | 0.1134 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 228 Dangerous builds = 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 : 703742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703742 -1588.9082 -1588.9082 -4384.038 -220.36723 -50.247553 -12881.499 -1588.9082 0 703800 -1589.0164 -1589.0164 895.13051 -852.74697 2665.9068 872.2317 -1589.0164 0 703900 -1589.0224 -1589.0224 -20.13149 -23.006687 -42.971494 5.5837096 -1589.0224 0 704000 -1589.0225 -1589.0225 4.5361569 -8.3331758 19.367609 2.5740371 -1589.0225 0 704100 -1589.0225 -1589.0225 6.0425359 0.52983364 15.438637 2.1591374 -1589.0225 0 704200 -1589.0225 -1589.0225 -0.37499796 -0.11296596 -0.64106956 -0.37095835 -1589.0225 0 704300 -1589.0225 -1589.0225 0.05196105 -0.033652729 0.29957615 -0.11004027 -1589.0225 0 704400 -1589.0225 -1589.0225 0.030393977 -0.032223548 0.12247454 0.00093093791 -1589.0225 0 704500 -1589.0225 -1589.0225 -0.032953825 -0.02430034 -0.03292932 -0.041631816 -1589.0225 0 704597 -1589.0225 -1589.0225 6.1673181e-05 5.5218157e-05 3.871613e-05 9.1085257e-05 -1589.0225 0 Loop time of 2.00233 on 1 procs for 855 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 = -1588.90816869 -1589.02248092 -1589.02248092 Force two-norm initial, final = 15.4192 1.35558e-07 Force max component initial, final = 14.8255 1.04839e-07 Final line search alpha, max atom move = 1 1.04839e-07 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.403 | 1.403 | 1.403 | 0.0 | 70.07 Neigh | 0.34174 | 0.34174 | 0.34174 | 0.0 | 17.07 Comm | 0.064974 | 0.064974 | 0.064974 | 0.0 | 3.24 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.05 Other | | 0.1915 | | | 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: 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 = 296 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704597 -1589.9157 -1589.9157 -3957.2301 -735.99861 317.86907 -11453.561 -1589.9157 0 704600 -1589.9277 -1589.9277 1358.7075 -3262.3346 -5944.9944 13283.452 -1589.9277 0 704700 -1590.0053 -1590.0053 4.1831237 -49.132795 110.50002 -48.817858 -1590.0053 0 704800 -1590.0057 -1590.0057 -20.325436 -33.491562 -24.163884 -3.3208631 -1590.0057 0 704900 -1590.0057 -1590.0057 -8.671695 10.661961 -20.175483 -16.501563 -1590.0057 0 705000 -1590.0057 -1590.0057 -0.99966558 1.8439201 -1.0102925 -3.8326243 -1590.0057 0 705100 -1590.0057 -1590.0057 -0.27277264 0.53941429 -0.54903543 -0.80869679 -1590.0057 0 705200 -1590.0057 -1590.0057 -0.34986056 0.30140608 -0.27760379 -1.073384 -1590.0057 0 705300 -1590.0057 -1590.0057 -0.43748872 -0.45882146 0.43153628 -1.285181 -1590.0057 0 705400 -1590.0057 -1590.0057 -0.16868209 0.19451951 -0.10778848 -0.59277729 -1590.0057 0 705500 -1590.0057 -1590.0057 0.0010300018 0.0091416771 -0.0021823049 -0.0038693667 -1590.0057 0 705600 -1590.0057 -1590.0057 3.798751e-05 0.00010427821 6.6485225e-05 -5.6800899e-05 -1590.0057 0 705621 -1590.0057 -1590.0057 -1.0711741e-05 1.4427246e-05 3.9526445e-05 -8.6088913e-05 -1590.0057 0 Loop time of 2.71488 on 1 procs for 1024 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 = -1589.91573668 -1590.00571659 -1590.00571659 Force two-norm initial, final = 13.7416 1.13849e-07 Force max component initial, final = 13.1753 9.90385e-08 Final line search alpha, max atom move = 1 9.90385e-08 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0119 | 2.0119 | 2.0119 | 0.0 | 74.11 Neigh | 0.3766 | 0.3766 | 0.3766 | 0.0 | 13.87 Comm | 0.11553 | 0.11553 | 0.11553 | 0.0 | 4.26 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.01 Modify | 0.0012007 | 0.0012007 | 0.0012007 | 0.0 | 0.04 Other | | 0.2093 | | | 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: 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 = 288 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705621 -1590.6824 -1590.6824 -2946.3898 -1251.144 781.18607 -8369.2114 -1590.6824 0 705700 -1590.73 -1590.73 62.534229 -118.08649 272.47077 33.21841 -1590.73 0 705800 -1590.7306 -1590.7306 7.1240343 -6.7930421 -16.170671 44.335816 -1590.7306 0 705900 -1590.7306 -1590.7306 1.5370684 1.6825791 0.8337864 2.0948397 -1590.7306 0 706000 -1590.7306 -1590.7306 -0.78549522 -0.28743626 -0.5327796 -1.5362698 -1590.7306 0 706100 -1590.7306 -1590.7306 0.25827527 0.22802947 0.37378698 0.17300935 -1590.7306 0 706200 -1590.7306 -1590.7306 0.033237941 0.033656697 0.03223169 0.033825436 -1590.7306 0 706300 -1590.7306 -1590.7306 0.017782746 -0.018189146 -0.012966285 0.084503669 -1590.7306 0 706400 -1590.7306 -1590.7306 0.0048102796 0.0046323692 0.003634304 0.0061641657 -1590.7306 0 706500 -1590.7306 -1590.7306 -1.6527886e-06 -1.8597346e-06 -1.5356283e-06 -1.5630028e-06 -1590.7306 0 706589 -1590.7306 -1590.7306 1.6638868e-07 1.3398225e-07 2.4556048e-07 1.1962332e-07 -1590.7306 0 Loop time of 2.38528 on 1 procs for 968 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 = -1590.68238921 -1590.73061665 -1590.73061665 Force two-norm initial, final = 10.1741 3.54575e-10 Force max component initial, final = 9.62302 2.82248e-10 Final line search alpha, max atom move = 1 2.82248e-10 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7042 | 1.7042 | 1.7042 | 0.0 | 71.45 Neigh | 0.31978 | 0.31978 | 0.31978 | 0.0 | 13.41 Comm | 0.1011 | 0.1011 | 0.1011 | 0.0 | 4.24 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.04 Other | | 0.2588 | | | 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: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 228 Dangerous builds = 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 : 706589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706589 -1591.0622 -1591.0622 -1400.9227 -1683.4217 1407.3966 -3926.743 -1591.0622 0 706600 -1591.0703 -1591.0703 -568.3757 951.30164 -1722.4368 -933.99197 -1591.0703 0 706700 -1591.0726 -1591.0726 84.546988 -6.2706942 331.42277 -71.511113 -1591.0726 0 706800 -1591.0728 -1591.0728 -49.373822 -58.935908 -52.063081 -37.122475 -1591.0728 0 706900 -1591.0728 -1591.0728 -1.192163 -0.49373186 4.3550731 -7.4378303 -1591.0728 0 707000 -1591.0728 -1591.0728 -6.441386 -2.5635383 -7.7343107 -9.0263089 -1591.0728 0 707100 -1591.0728 -1591.0728 0.043463725 -0.042747787 0.057613438 0.11552552 -1591.0728 0 707200 -1591.0728 -1591.0728 -0.0014573253 -0.0048530377 0.033157693 -0.032676631 -1591.0728 0 707300 -1591.0728 -1591.0728 0.0014736449 0.0014817067 0.0014540699 0.0014851579 -1591.0728 0 707396 -1591.0728 -1591.0728 -1.5749322e-08 -6.4971841e-08 5.8077235e-08 -4.035336e-08 -1591.0728 0 Loop time of 1.58774 on 1 procs for 807 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 = -1591.06218875 -1591.07281536 -1591.07281536 Force two-norm initial, final = 5.34674 1.72505e-10 Force max component initial, final = 4.5136 7.46763e-11 Final line search alpha, max atom move = 1 7.46763e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1544 | 1.1544 | 1.1544 | 0.0 | 72.71 Neigh | 0.22726 | 0.22726 | 0.22726 | 0.0 | 14.31 Comm | 0.069781 | 0.069781 | 0.069781 | 0.0 | 4.40 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.05 Other | | 0.1353 | | | 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: 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 = 184 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 : 707396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707396 -1590.9966 -1590.9966 262.79929 -2107.9422 1891.7971 1004.543 -1590.9966 0 707400 -1590.9972 -1590.9972 -516.45512 -1624.6966 805.98306 -730.65182 -1590.9972 0 707500 -1590.9976 -1590.9976 -1.7135865 0.976298 -13.750694 7.6336367 -1590.9976 0 707600 -1590.9976 -1590.9976 0.053913807 0.28321631 0.21302983 -0.33450472 -1590.9976 0 707700 -1590.9976 -1590.9976 -0.073213426 0.32090976 -0.0166827 -0.52386733 -1590.9976 0 707800 -1590.9976 -1590.9976 0.025479357 0.021548264 0.023838427 0.03105138 -1590.9976 0 707900 -1590.9976 -1590.9976 0.029773439 0.020063903 0.031480271 0.037776144 -1590.9976 0 708000 -1590.9976 -1590.9976 0.00089306926 0.00085120304 0.00099094467 0.00083706007 -1590.9976 0 708100 -1590.9976 -1590.9976 1.5273271e-05 0.0025366965 -0.0013754907 -0.001115386 -1590.9976 0 708200 -1590.9976 -1590.9976 -4.9749704e-08 -7.9930041e-08 2.8693063e-08 -9.8012134e-08 -1590.9976 0 708203 -1590.9976 -1590.9976 2.9480484e-08 3.1206901e-08 2.5816592e-08 3.1417958e-08 -1590.9976 0 Loop time of 1.40771 on 1 procs for 807 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 = -1590.99664503 -1590.99763415 -1590.99763415 Force two-norm initial, final = 3.47121 7.80681e-11 Force max component initial, final = 2.42263 3.61075e-11 Final line search alpha, max atom move = 1 3.61075e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.12 | 1.12 | 1.12 | 0.0 | 79.57 Neigh | 0.11 | 0.11 | 0.11 | 0.0 | 7.81 Comm | 0.0485 | 0.0485 | 0.0485 | 0.0 | 3.45 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.06 Other | | 0.1281 | | | 9.10 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: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 84 Dangerous builds = 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 : 708203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708203 -1590.5593 -1590.5593 1790.796 -2266.8417 2274.556 5364.6737 -1590.5593 0 708300 -1590.5773 -1590.5773 -19.754566 -47.098335 17.491487 -29.656849 -1590.5773 0 708400 -1590.5775 -1590.5775 0.060678498 3.665325 8.3370641 -11.820354 -1590.5775 0 708500 -1590.5775 -1590.5775 8.1851274 13.439358 8.0159001 3.1001235 -1590.5775 0 708600 -1590.5775 -1590.5775 0.3571426 2.5730171 0.54609171 -2.047681 -1590.5775 0 708700 -1590.5775 -1590.5775 -0.59769324 -1.4683868 -0.53378119 0.20908824 -1590.5775 0 708800 -1590.5775 -1590.5775 -0.0065392294 -0.0040927347 -0.0068562465 -0.0086687072 -1590.5775 0 708900 -1590.5775 -1590.5775 -0.0081896446 -0.0095244512 -0.0079474164 -0.0070970662 -1590.5775 0 709000 -1590.5775 -1590.5775 -4.0556765e-05 -3.9716211e-05 -4.3834333e-05 -3.811975e-05 -1590.5775 0 709070 -1590.5775 -1590.5775 1.9380434e-08 1.0917995e-07 -8.5988757e-08 3.495011e-08 -1590.5775 0 Loop time of 1.49613 on 1 procs for 867 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 = -1590.55928488 -1590.57746241 -1590.57746241 Force two-norm initial, final = 7.42143 3.51051e-10 Force max component initial, final = 6.16571 1.25528e-10 Final line search alpha, max atom move = 1 1.25528e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1108 | 1.1108 | 1.1108 | 0.0 | 74.25 Neigh | 0.18947 | 0.18947 | 0.18947 | 0.0 | 12.66 Comm | 0.057594 | 0.057594 | 0.057594 | 0.0 | 3.85 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00089478 | 0.00089478 | 0.00089478 | 0.0 | 0.06 Other | | 0.1371 | | | 9.17 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: 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 = 176 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709070 -1589.9059 -1589.9059 2934.1362 -2076.3154 2402.472 8476.2519 -1589.9059 0 709100 -1589.9437 -1589.9437 76.771166 131.54737 -85.522301 184.28842 -1589.9437 0 709200 -1589.9471 -1589.9471 7.1736728 21.658391 -30.352535 30.215162 -1589.9471 0 709300 -1589.9472 -1589.9472 -0.773208 -0.43423297 0.066147744 -1.9515388 -1589.9472 0 709400 -1589.9472 -1589.9472 -5.5123647 -2.3825738 -8.6834186 -5.4711017 -1589.9472 0 709500 -1589.9472 -1589.9472 -1.161951 -0.79946633 -1.58996 -1.0964268 -1589.9472 0 709600 -1589.9472 -1589.9472 0.016934483 0.10232141 0.054632972 -0.10615094 -1589.9472 0 709700 -1589.9472 -1589.9472 -1.8333364e-05 -3.589351e-05 1.1155988e-05 -3.0262571e-05 -1589.9472 0 709800 -1589.9472 -1589.9472 -1.547765e-06 8.8514298e-08 -7.0720275e-07 -4.0246064e-06 -1589.9472 0 709875 -1589.9472 -1589.9472 -1.2515023e-07 7.2370662e-09 -1.7814835e-07 -2.0453941e-07 -1589.9472 0 Loop time of 1.54627 on 1 procs for 805 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 = -1589.90592282 -1589.9471725 -1589.9471725 Force two-norm initial, final = 10.7853 3.2946e-10 Force max component initial, final = 9.74355 2.35105e-10 Final line search alpha, max atom move = 1 2.35105e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1371 | 1.1371 | 1.1371 | 0.0 | 73.54 Neigh | 0.21651 | 0.21651 | 0.21651 | 0.0 | 14.00 Comm | 0.05669 | 0.05669 | 0.05669 | 0.0 | 3.67 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.06 Other | | 0.1349 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 206 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709875 -1589.1846 -1589.1846 3271.6401 -2004.2645 2272.7333 9546.4516 -1589.1846 0 709900 -1589.2317 -1589.2317 -600.17391 -336.51611 -549.89227 -914.11335 -1589.2317 0 710000 -1589.2362 -1589.2362 -19.825504 -19.045792 -6.9037841 -33.526935 -1589.2362 0 710100 -1589.2367 -1589.2367 -1.1989296 -4.2553492 0.58376183 0.074798593 -1589.2367 0 710200 -1589.2367 -1589.2367 -0.66894211 -3.4057991 2.2677281 -0.86875539 -1589.2367 0 710300 -1589.2367 -1589.2367 0.00047939038 0.0016287423 -0.0012977697 0.0011071986 -1589.2367 0 710400 -1589.2367 -1589.2367 0.0027454392 0.0023660133 0.0032520335 0.0026182707 -1589.2367 0 710500 -1589.2367 -1589.2367 7.4788041e-07 1.7224876e-07 4.5091325e-06 -2.4377401e-06 -1589.2367 0 710522 -1589.2367 -1589.2367 -1.9611925e-05 -1.4280845e-05 -2.3088599e-05 -2.146633e-05 -1589.2367 0 Loop time of 2.45088 on 1 procs for 647 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 = -1589.18457228 -1589.23668766 -1589.23668766 Force two-norm initial, final = 11.9601 3.98862e-08 Force max component initial, final = 10.9768 2.65539e-08 Final line search alpha, max atom move = 1 2.65539e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7627 | 1.7627 | 1.7627 | 0.0 | 71.92 Neigh | 0.34017 | 0.34017 | 0.34017 | 0.0 | 13.88 Comm | 0.089205 | 0.089205 | 0.089205 | 0.0 | 3.64 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.03 Other | | 0.2579 | | | 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: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 187 Dangerous builds = 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 : 710522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710522 -1588.4908 -1588.4908 3304.8367 -1677.2225 2022.3193 9569.4132 -1588.4908 0 710600 -1588.5408 -1588.5408 57.901781 -3.1195134 65.254294 111.57056 -1588.5408 0 710700 -1588.5417 -1588.5417 -137.80457 -117.40306 -148.71363 -147.29701 -1588.5417 0 710800 -1588.5417 -1588.5417 1.4189531 2.3178094 1.933997 0.0050529658 -1588.5417 0 710900 -1588.5417 -1588.5417 0.51067296 2.5426117 -3.6293346 2.6187418 -1588.5417 0 711000 -1588.5417 -1588.5417 0.063372378 0.20540413 -0.23365394 0.21836695 -1588.5417 0 711006 -1588.5417 -1588.5417 0.022432913 -0.061158444 0.038631347 0.089825836 -1588.5417 0 Loop time of 1.83329 on 1 procs for 484 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 = -1588.49083408 -1588.54173293 -1588.54173293 Force two-norm initial, final = 11.8469 0.000167496 Force max component initial, final = 11.0066 0.000103312 Final line search alpha, max atom move = 1 0.000103312 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2451 | 1.2451 | 1.2451 | 0.0 | 67.92 Neigh | 0.36975 | 0.36975 | 0.36975 | 0.0 | 20.17 Comm | 0.091042 | 0.091042 | 0.091042 | 0.0 | 4.97 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.03 Other | | 0.1267 | | | 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: 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 = 201 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 : 711006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711006 -1587.8799 -1587.8799 2881.8458 -1453.1301 1686.0999 8412.5674 -1587.8799 0 711100 -1587.92 -1587.92 58.217864 108.50549 -32.982713 99.130819 -1587.92 0 711200 -1587.9204 -1587.9204 18.539304 17.345502 32.880004 5.3924067 -1587.9204 0 711300 -1587.9204 -1587.9204 3.5382358 7.1357708 1.4595179 2.0194186 -1587.9204 0 711400 -1587.9204 -1587.9204 0.48506025 -2.3664281 2.9949795 0.82662927 -1587.9204 0 711500 -1587.9204 -1587.9204 1.7045719 9.6124376 -1.8779054 -2.6208164 -1587.9204 0 711600 -1587.9204 -1587.9204 0.0013247595 0.0013388686 0.0008149055 0.0018205045 -1587.9204 0 711700 -1587.9204 -1587.9204 2.3559428e-06 2.0423915e-06 -9.967963e-06 1.49934e-05 -1587.9204 0 711800 -1587.9204 -1587.9204 -4.6525297e-07 4.9641967e-07 -1.8810032e-07 -1.7040783e-06 -1587.9204 0 711865 -1587.9204 -1587.9204 2.1932035e-09 -9.0270582e-09 -4.0444457e-08 5.6051125e-08 -1587.9204 0 Loop time of 2.18781 on 1 procs for 859 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 = -1587.87986605 -1587.92041388 -1587.92041388 Force two-norm initial, final = 10.4039 9.62077e-11 Force max component initial, final = 9.67922 6.44884e-11 Final line search alpha, max atom move = 1 6.44884e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4224 | 1.4224 | 1.4224 | 0.0 | 65.02 Neigh | 0.45984 | 0.45984 | 0.45984 | 0.0 | 21.02 Comm | 0.080989 | 0.080989 | 0.080989 | 0.0 | 3.70 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.04 Other | | 0.2234 | | | 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: 59603 ave 59603 max 59603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59603 Ave neighs/atom = 513.819 Neighbor list builds = 197 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 : 711865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711865 -1587.3773 -1587.3773 2360.9544 -1157.1897 1297.4898 6942.5631 -1587.3773 0 711900 -1587.4036 -1587.4036 -604.51319 -616.20257 -88.330244 -1109.0067 -1587.4036 0 712000 -1587.4052 -1587.4052 -1.5956447 7.3906831 -26.831518 14.653901 -1587.4052 0 712100 -1587.4052 -1587.4052 2.708221 -3.298453 2.1361317 9.2869842 -1587.4052 0 712200 -1587.4052 -1587.4052 0.75552607 0.36120441 1.7132116 0.1921622 -1587.4052 0 712300 -1587.4052 -1587.4052 0.054508536 0.26167784 0.30411498 -0.40226721 -1587.4052 0 712400 -1587.4052 -1587.4052 0.015994451 0.021509521 0.11843803 -0.091964201 -1587.4052 0 712500 -1587.4052 -1587.4052 0.0069982099 -0.0044544971 0.0031982092 0.022250917 -1587.4052 0 712600 -1587.4052 -1587.4052 -0.00018226747 0.00049168899 -0.0017549391 0.00071644773 -1587.4052 0 712700 -1587.4052 -1587.4052 1.3803814e-08 -7.3064335e-08 7.3390524e-08 4.1085254e-08 -1587.4052 0 712748 -1587.4052 -1587.4052 -1.2348933e-07 -8.8447034e-08 -1.6310335e-07 -1.189176e-07 -1587.4052 0 Loop time of 1.76576 on 1 procs for 883 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 = -1587.37731648 -1587.40519118 -1587.40519118 Force two-norm initial, final = 8.56059 3.40467e-10 Force max component initial, final = 7.99025 1.87758e-10 Final line search alpha, max atom move = 1 1.87758e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.288 | 1.288 | 1.288 | 0.0 | 72.94 Neigh | 0.23593 | 0.23593 | 0.23593 | 0.0 | 13.36 Comm | 0.067308 | 0.067308 | 0.067308 | 0.0 | 3.81 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.05 Other | | 0.1734 | | | 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: 59579 ave 59579 max 59579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59579 Ave neighs/atom = 513.612 Neighbor list builds = 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 : 712748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712748 -1586.9966 -1586.9966 1835.8552 -856.20634 990.79686 5372.9751 -1586.9966 0 712800 -1587.0125 -1587.0125 -195.94138 -520.81995 -153.90788 86.903688 -1587.0125 0 712900 -1587.013 -1587.013 -22.417636 71.786093 -99.36931 -39.669691 -1587.013 0 713000 -1587.013 -1587.013 4.1590839 -2.8956377 -0.29203381 15.664923 -1587.013 0 713100 -1587.013 -1587.013 -0.31092696 -0.95755721 -1.2445668 1.2693431 -1587.013 0 713200 -1587.013 -1587.013 0.13271656 0.16095465 0.20199841 0.035196619 -1587.013 0 713300 -1587.013 -1587.013 0.22024094 0.40264442 0.27719504 -0.019116631 -1587.013 0 713400 -1587.013 -1587.013 0.10231092 0.16181586 0.12086507 0.024251824 -1587.013 0 713500 -1587.013 -1587.013 0.037223876 0.038597925 0.062536956 0.010536746 -1587.013 0 713600 -1587.013 -1587.013 0.00026681389 0.00018878376 0.00010012151 0.00051153641 -1587.013 0 713700 -1587.013 -1587.013 -3.1016191e-06 -1.2512261e-05 -6.3350048e-06 9.5424082e-06 -1587.013 0 713766 -1587.013 -1587.013 7.7475984e-09 1.814772e-09 -1.7387675e-08 3.8815698e-08 -1587.013 0 Loop time of 1.96301 on 1 procs for 1018 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 = -1586.99655237 -1587.01299494 -1587.01299494 Force two-norm initial, final = 6.60755 7.86648e-11 Force max component initial, final = 6.18534 4.46838e-11 Final line search alpha, max atom move = 1 4.46838e-11 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5101 | 1.5101 | 1.5101 | 0.0 | 76.93 Neigh | 0.20152 | 0.20152 | 0.20152 | 0.0 | 10.27 Comm | 0.07929 | 0.07929 | 0.07929 | 0.0 | 4.04 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.01 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.06 Other | | 0.1708 | | | 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: 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 = 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 : 713766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713766 -1586.7435 -1586.7435 1209.7035 -622.77295 657.47191 3594.4115 -1586.7435 0 713800 -1586.7505 -1586.7505 -196.67644 -638.95175 -77.545897 126.46831 -1586.7505 0 713900 -1586.7509 -1586.7509 -8.5049651 -3.709656 -4.9463899 -16.858849 -1586.7509 0 714000 -1586.7509 -1586.7509 -11.42783 -7.2960965 -11.397629 -15.589764 -1586.7509 0 714100 -1586.7509 -1586.7509 -0.56123025 -1.602582 -1.3076053 1.2264966 -1586.7509 0 714200 -1586.7509 -1586.7509 -0.037768625 -0.085046709 -0.05884482 0.030585654 -1586.7509 0 714300 -1586.7509 -1586.7509 0.0036850946 0.0063039647 0.0031121305 0.0016391885 -1586.7509 0 714400 -1586.7509 -1586.7509 0.00094750287 0.0035070178 -0.00070227168 3.7762455e-05 -1586.7509 0 714500 -1586.7509 -1586.7509 2.4010581e-06 1.9203432e-06 1.6591056e-06 3.6237255e-06 -1586.7509 0 714600 -1586.7509 -1586.7509 7.8367887e-07 -4.766581e-07 1.7255979e-06 1.1020968e-06 -1586.7509 0 714617 -1586.7509 -1586.7509 2.9319009e-09 -1.8516632e-08 3.5858815e-08 -8.5464799e-09 -1586.7509 0 Loop time of 1.87766 on 1 procs for 851 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 = -1586.74351711 -1586.75091096 -1586.75091096 Force two-norm initial, final = 4.42593 6.3012e-11 Force max component initial, final = 4.13868 4.12934e-11 Final line search alpha, max atom move = 1 4.12934e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4287 | 1.4287 | 1.4287 | 0.0 | 76.09 Neigh | 0.15087 | 0.15087 | 0.15087 | 0.0 | 8.03 Comm | 0.10389 | 0.10389 | 0.10389 | 0.0 | 5.53 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.05 Other | | 0.193 | | | 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: 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 = 143 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714617 -1586.6203 -1586.6203 609.63865 -262.29049 311.93043 1779.276 -1586.6203 0 714700 -1586.6221 -1586.6221 -43.381647 -47.63884 -32.423916 -50.082185 -1586.6221 0 714800 -1586.6221 -1586.6221 -33.63752 -50.477234 -15.527578 -34.907746 -1586.6221 0 714900 -1586.6221 -1586.6221 1.8086724 4.755842 -0.025701553 0.69587671 -1586.6221 0 715000 -1586.6221 -1586.6221 0.020611541 0.08856052 0.032454178 -0.059180076 -1586.6221 0 715100 -1586.6221 -1586.6221 0.0085081782 0.0042117112 0.011571716 0.0097411078 -1586.6221 0 715200 -1586.6221 -1586.6221 3.6599543e-05 -3.3371092e-05 -0.00011350404 0.00025667376 -1586.6221 0 715300 -1586.6221 -1586.6221 7.659804e-05 0.00012236149 1.3494513e-05 9.3938113e-05 -1586.6221 0 715400 -1586.6221 -1586.6221 -9.3684693e-08 -7.0685644e-07 1.5013266e-07 2.7566971e-07 -1586.6221 0 715470 -1586.6221 -1586.6221 -4.6348754e-08 -4.1793272e-08 -1.1165162e-07 1.4398633e-08 -1586.6221 0 Loop time of 1.86242 on 1 procs for 853 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1586.62028925 -1586.62211632 -1586.62211632 Force two-norm initial, final = 2.17943 1.40127e-10 Force max component initial, final = 2.04896 1.28583e-10 Final line search alpha, max atom move = 1 1.28583e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3272 | 1.3272 | 1.3272 | 0.0 | 71.26 Neigh | 0.24928 | 0.24928 | 0.24928 | 0.0 | 13.38 Comm | 0.090225 | 0.090225 | 0.090225 | 0.0 | 4.84 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.05 Other | | 0.1947 | | | 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: 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 = 123 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715470 -1586.6264 -1586.6264 -14.992566 6.5956348 -6.9233312 -44.650002 -1586.6264 0 715500 -1586.6264 -1586.6264 -0.61219312 -0.060572047 -0.33148682 -1.4445205 -1586.6264 0 715600 -1586.6264 -1586.6264 -0.00089556508 0.036896951 -0.036113162 -0.0034704841 -1586.6264 0 715676 -1586.6264 -1586.6264 0.0026944498 0.0014788739 0.0050638653 0.0015406101 -1586.6264 0 Loop time of 0.348028 on 1 procs for 206 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 = -1586.62644377 -1586.62644476 -1586.62644476 Force two-norm initial, final = 0.0540599 7.34666e-06 Force max component initial, final = 0.0514212 5.83179e-06 Final line search alpha, max atom move = 1 5.83179e-06 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29291 | 0.29291 | 0.29291 | 0.0 | 84.16 Neigh | 0.0081043 | 0.0081043 | 0.0081043 | 0.0 | 2.33 Comm | 0.011735 | 0.011735 | 0.011735 | 0.0 | 3.37 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.01 Modify | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.07 Other | | 0.03499 | | | 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: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 8 Dangerous builds = 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 : 715676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715676 -1586.7624 -1586.7624 -636.05728 276.125 -327.09788 -1857.1989 -1586.7624 0 715700 -1586.7642 -1586.7642 -130.90974 -100.55998 -195.1618 -97.007443 -1586.7642 0 715800 -1586.7644 -1586.7644 68.022318 86.780595 41.718093 75.568266 -1586.7644 0 715900 -1586.7644 -1586.7644 -11.030746 -9.457161 -10.648996 -12.98608 -1586.7644 0 716000 -1586.7644 -1586.7644 0.94356285 0.32603681 1.6821565 0.82249528 -1586.7644 0 716100 -1586.7644 -1586.7644 0.11400855 0.19870735 0.015287002 0.12803129 -1586.7644 0 716200 -1586.7644 -1586.7644 0.0078481008 0.011078579 0.00092124413 0.011544479 -1586.7644 0 716300 -1586.7644 -1586.7644 0.00078996954 0.0011460941 0.00033273419 0.00089108033 -1586.7644 0 716400 -1586.7644 -1586.7644 9.4207817e-05 8.2838295e-05 9.3187455e-05 0.0001065977 -1586.7644 0 716407 -1586.7644 -1586.7644 -4.5184568e-06 4.9359802e-07 -1.0458818e-05 -3.5901507e-06 -1586.7644 0 Loop time of 1.33278 on 1 procs for 731 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 = -1586.7624383 -1586.76442587 -1586.76442587 Force two-norm initial, final = 2.27164 1.98917e-08 Force max component initial, final = 2.13884 1.20441e-08 Final line search alpha, max atom move = 1 1.20441e-08 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95189 | 0.95189 | 0.95189 | 0.0 | 71.42 Neigh | 0.20364 | 0.20364 | 0.20364 | 0.0 | 15.28 Comm | 0.061563 | 0.061563 | 0.061563 | 0.0 | 4.62 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.06 Other | | 0.1148 | | | 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: 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 = 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 : 716407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716407 -1587.0276 -1587.0276 -1122.4271 647.61124 -574.42393 -3440.4687 -1587.0276 0 716500 -1587.035 -1587.035 -57.430928 -2.0147691 -79.689324 -90.58869 -1587.035 0 716600 -1587.0351 -1587.0351 -2.7115396 -7.3225032 2.1705473 -2.9826629 -1587.0351 0 716700 -1587.0351 -1587.0351 -2.672916 1.0612921 -2.3427128 -6.7373274 -1587.0351 0 716800 -1587.0351 -1587.0351 0.51908735 0.16247876 0.94398871 0.45079459 -1587.0351 0 716900 -1587.0351 -1587.0351 0.01160336 -0.011140396 -0.013866183 0.05981666 -1587.0351 0 717000 -1587.0351 -1587.0351 0.0011848791 0.0004196685 -0.0028364719 0.0059714405 -1587.0351 0 717100 -1587.0351 -1587.0351 8.0320948e-05 8.3464269e-06 -0.00031547517 0.00054809159 -1587.0351 0 717200 -1587.0351 -1587.0351 -1.042276e-07 -7.540457e-07 2.9360933e-07 1.4775357e-07 -1587.0351 0 717300 -1587.0351 -1587.0351 9.3892808e-09 1.9614902e-08 8.0187548e-09 5.3418568e-10 -1587.0351 0 717329 -1587.0351 -1587.0351 -1.0998617e-08 -7.8463432e-08 -1.0011134e-08 5.5478715e-08 -1587.0351 0 Loop time of 2.97537 on 1 procs for 922 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 = -1587.02764921 -1587.03505255 -1587.03505255 Force two-norm initial, final = 4.23906 1.13996e-10 Force max component initial, final = 3.96192 9.03413e-11 Final line search alpha, max atom move = 1 9.03413e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1761 | 2.1761 | 2.1761 | 0.0 | 73.14 Neigh | 0.37102 | 0.37102 | 0.37102 | 0.0 | 12.47 Comm | 0.10062 | 0.10062 | 0.10062 | 0.0 | 3.38 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.013288 | 0.013288 | 0.013288 | 0.0 | 0.45 Other | | 0.3141 | | | 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: 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 = 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 : 717329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717329 -1587.42 -1587.42 -1653.8423 805.01402 -834.69518 -4931.8457 -1587.42 0 717400 -1587.4355 -1587.4355 -185.33324 28.613388 -305.71747 -278.89564 -1587.4355 0 717500 -1587.4358 -1587.4358 -3.0984506 43.261501 -5.7621537 -46.794699 -1587.4358 0 717600 -1587.4359 -1587.4359 -4.3301433 -2.0246055 -4.3916591 -6.5741654 -1587.4359 0 717700 -1587.4359 -1587.4359 1.2804031 8.0491869 0.29530638 -4.5032841 -1587.4359 0 717800 -1587.4359 -1587.4359 0.29739517 0.34122072 0.58614578 -0.035180994 -1587.4359 0 717900 -1587.4359 -1587.4359 0.67826555 0.36063058 1.8616436 -0.18747752 -1587.4359 0 717959 -1587.4359 -1587.4359 0.18412058 0.18479504 -0.016395562 0.38396226 -1587.4359 0 Loop time of 1.75058 on 1 procs for 630 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 = -1587.42004322 -1587.43585658 -1587.43585658 Force two-norm initial, final = 6.06238 0.000509362 Force max component initial, final = 5.67858 0.000442106 Final line search alpha, max atom move = 1 0.000442106 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2683 | 1.2683 | 1.2683 | 0.0 | 72.45 Neigh | 0.27809 | 0.27809 | 0.27809 | 0.0 | 15.89 Comm | 0.05968 | 0.05968 | 0.05968 | 0.0 | 3.41 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.0098422 | 0.0098422 | 0.0098422 | 0.0 | 0.56 Other | | 0.1346 | | | 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: 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 = 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 : 717959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717959 -1587.9317 -1587.9317 -2195.9954 1066.185 -1204.6581 -6449.513 -1587.9317 0 718000 -1587.9569 -1587.9569 -118.87276 34.978647 -100.38278 -291.21414 -1587.9569 0 718100 -1587.9584 -1587.9584 23.53048 55.329655 87.34508 -72.083295 -1587.9584 0 718200 -1587.9584 -1587.9584 8.6340779 6.9397102 5.488711 13.473813 -1587.9584 0 718300 -1587.9584 -1587.9584 5.0006416 11.306135 4.7586257 -1.0628364 -1587.9584 0 718400 -1587.9584 -1587.9584 -0.74860768 -1.080929 -0.23740069 -0.92749338 -1587.9584 0 718500 -1587.9584 -1587.9584 0.07550127 0.043789692 0.29126623 -0.10855211 -1587.9584 0 718600 -1587.9584 -1587.9584 0.12419424 0.012222957 0.38258755 -0.022227791 -1587.9584 0 718700 -1587.9584 -1587.9584 -0.0074913904 0.081062983 -0.087144982 -0.016392173 -1587.9584 0 718800 -1587.9584 -1587.9584 0.00010676976 0.0011023748 -0.00033940802 -0.00044265749 -1587.9584 0 718900 -1587.9584 -1587.9584 2.4363065e-05 0.00021352475 -0.00010039813 -4.0037428e-05 -1587.9584 0 719000 -1587.9584 -1587.9584 3.3163017e-06 2.9375033e-06 4.3087303e-06 2.7026715e-06 -1587.9584 0 719100 -1587.9584 -1587.9584 -2.6753898e-07 -1.0649239e-07 -4.9564917e-07 -2.0047537e-07 -1587.9584 0 719136 -1587.9584 -1587.9584 -3.3038768e-09 5.7992686e-09 -2.3385575e-08 7.6746756e-09 -1587.9584 0 Loop time of 2.74387 on 1 procs for 1177 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 = -1587.93168166 -1587.95844231 -1587.95844231 Force two-norm initial, final = 7.94126 5.93765e-11 Force max component initial, final = 7.4246 2.69153e-11 Final line search alpha, max atom move = 1 2.69153e-11 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0182 | 2.0182 | 2.0182 | 0.0 | 73.55 Neigh | 0.35518 | 0.35518 | 0.35518 | 0.0 | 12.94 Comm | 0.10928 | 0.10928 | 0.10928 | 0.0 | 3.98 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.01 Modify | 0.0012624 | 0.0012624 | 0.0012624 | 0.0 | 0.05 Other | | 0.2596 | | | 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: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 200 Dangerous builds = 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 : 719136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719136 -1588.5478 -1588.5478 -2627.715 1272.309 -1502.2086 -7653.2454 -1588.5478 0 719200 -1588.5843 -1588.5843 12.088249 146.26313 -70.681705 -39.316679 -1588.5843 0 719300 -1588.5858 -1588.5858 -142.49649 -162.03089 -93.936682 -171.52189 -1588.5858 0 719400 -1588.5858 -1588.5858 16.394597 44.202369 15.633874 -10.652452 -1588.5858 0 719500 -1588.5858 -1588.5858 1.3616286 8.3089969 4.3531942 -8.5773053 -1588.5858 0 719600 -1588.5858 -1588.5858 0.036005311 0.0074077392 0.24096934 -0.14036114 -1588.5858 0 719700 -1588.5858 -1588.5858 0.018241777 -0.04493662 0.032015583 0.067646367 -1588.5858 0 719800 -1588.5858 -1588.5858 7.0149451e-07 -0.00028261483 -0.00013863015 0.00042334947 -1588.5858 0 719900 -1588.5858 -1588.5858 3.1168976e-07 1.2952485e-06 -9.262878e-07 5.6610856e-07 -1588.5858 0 720000 -1588.5858 -1588.5858 -2.9407168e-09 -1.0382045e-08 -1.6019418e-08 1.7579313e-08 -1588.5858 0 720011 -1588.5858 -1588.5858 -5.1913781e-09 2.0003644e-08 -6.1668962e-09 -2.9410882e-08 -1588.5858 0 Loop time of 1.71023 on 1 procs for 875 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 = -1588.54779277 -1588.58582653 -1588.58582653 Force two-norm initial, final = 9.43727 4.27594e-11 Force max component initial, final = 8.80811 3.38501e-11 Final line search alpha, max atom move = 1 3.38501e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2923 | 1.2923 | 1.2923 | 0.0 | 75.56 Neigh | 0.22487 | 0.22487 | 0.22487 | 0.0 | 13.15 Comm | 0.058463 | 0.058463 | 0.058463 | 0.0 | 3.42 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.05 Other | | 0.1334 | | | 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: 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 = 202 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720011 -1589.2386 -1589.2386 -2969.2219 1468.6552 -1821.1225 -8555.1985 -1589.2386 0 720100 -1589.2852 -1589.2852 15.228706 25.76235 27.015014 -7.091245 -1589.2852 0 720200 -1589.2857 -1589.2857 -0.71107806 -3.0129271 -0.79394947 1.6736424 -1589.2857 0 720300 -1589.2857 -1589.2857 3.9747447 21.806973 -7.4383538 -2.4443854 -1589.2857 0 720400 -1589.2857 -1589.2857 3.2436264 -0.097507414 -1.5329894 11.361376 -1589.2857 0 720500 -1589.2857 -1589.2857 0.31686425 -3.4918698 1.3614914 3.0809711 -1589.2857 0 720600 -1589.2857 -1589.2857 -0.83704333 1.2922358 -1.3455178 -2.4578479 -1589.2857 0 720700 -1589.2857 -1589.2857 0.34347662 -0.028313683 0.55807197 0.50067159 -1589.2857 0 720800 -1589.2857 -1589.2857 -4.9783056e-05 0.0013797036 0.0019466562 -0.003475709 -1589.2857 0 720900 -1589.2857 -1589.2857 2.7067402e-07 1.7560654e-06 -1.3068435e-06 3.6280018e-07 -1589.2857 0 720982 -1589.2857 -1589.2857 7.7616261e-08 -2.2026483e-08 1.0376187e-07 1.511134e-07 -1589.2857 0 Loop time of 1.76194 on 1 procs for 971 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 = -1589.23862497 -1589.28571473 -1589.28571473 Force two-norm initial, final = 10.5773 3.09315e-10 Force max component initial, final = 9.84323 1.73873e-10 Final line search alpha, max atom move = 1 1.73873e-10 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2935 | 1.2935 | 1.2935 | 0.0 | 73.41 Neigh | 0.24039 | 0.24039 | 0.24039 | 0.0 | 13.64 Comm | 0.067322 | 0.067322 | 0.067322 | 0.0 | 3.82 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.06 Other | | 0.1595 | | | 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 214 Dangerous builds = 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 : 720982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720982 -1589.9497 -1589.9497 -2871.1672 1754.5351 -1974.4654 -8393.5713 -1589.9497 0 721000 -1589.9909 -1589.9909 108.8042 654.25888 -369.86857 42.022287 -1589.9909 0 721100 -1589.997 -1589.997 21.998414 -7.9769601 -4.145123 78.117325 -1589.997 0 721200 -1589.9972 -1589.9972 2.8777299 -7.7181917 14.87953 1.4718515 -1589.9972 0 721300 -1589.9972 -1589.9972 -0.80108322 -0.78245884 -0.73597023 -0.8848206 -1589.9972 0 721400 -1589.9972 -1589.9972 -1.9420733 2.2379966 -6.0327514 -2.0314652 -1589.9972 0 721500 -1589.9972 -1589.9972 -0.49937045 -0.099725782 -1.1718343 -0.22655129 -1589.9972 0 721600 -1589.9972 -1589.9972 -0.12599706 -0.12918317 0.02792498 -0.27673298 -1589.9972 0 721700 -1589.9972 -1589.9972 0.0059315348 -0.0038815273 0.00048005204 0.02119608 -1589.9972 0 721800 -1589.9972 -1589.9972 -0.00054978842 -0.00055017856 0.0032407689 -0.0043399556 -1589.9972 0 721900 -1589.9972 -1589.9972 -4.4524618e-05 0.00051866676 -7.2638182e-05 -0.00057960244 -1589.9972 0 722000 -1589.9972 -1589.9972 -1.1262979e-05 -1.7229953e-05 1.8406918e-07 -1.6743054e-05 -1589.9972 0 722074 -1589.9972 -1589.9972 3.229058e-07 4.8904143e-07 -2.4616788e-08 5.0429276e-07 -1589.9972 0 Loop time of 1.87686 on 1 procs for 1092 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 = -1589.94967935 -1589.99716574 -1589.99716574 Force two-norm initial, final = 10.504 8.81448e-10 Force max component initial, final = 9.65408 5.80062e-10 Final line search alpha, max atom move = 1 5.80062e-10 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4018 | 1.4018 | 1.4018 | 0.0 | 74.69 Neigh | 0.21572 | 0.21572 | 0.21572 | 0.0 | 11.49 Comm | 0.084925 | 0.084925 | 0.084925 | 0.0 | 4.52 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.01 Modify | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.06 Other | | 0.1729 | | | 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: 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 = 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 : 722074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722074 -1590.5854 -1590.5854 -2565.3037 1888.8664 -2117.2704 -7467.507 -1590.5854 0 722100 -1590.6185 -1590.6185 -749.22291 -459.12882 -770.38739 -1018.1525 -1590.6185 0 722200 -1590.6226 -1590.6226 0.97003898 49.038004 -45.232125 -0.89576206 -1590.6226 0 722300 -1590.6226 -1590.6226 3.8329131 3.8862002 -8.1104078 15.722947 -1590.6226 0 722400 -1590.6226 -1590.6226 34.619358 38.540145 32.988274 32.329655 -1590.6226 0 722500 -1590.6226 -1590.6226 -0.6217237 -0.38410743 -1.7254706 0.24440699 -1590.6226 0 722600 -1590.6226 -1590.6226 -0.0087886826 -0.01857883 -0.0095339823 0.0017467643 -1590.6226 0 722700 -1590.6226 -1590.6226 0.00054525112 0.00013992015 0.0010538628 0.00044197042 -1590.6226 0 722800 -1590.6226 -1590.6226 5.4914012e-06 5.2004496e-06 4.681047e-06 6.5927071e-06 -1590.6226 0 722895 -1590.6226 -1590.6226 2.9036186e-08 8.2398621e-09 3.6496605e-08 4.2372091e-08 -1590.6226 0 Loop time of 1.5147 on 1 procs for 821 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 = -1590.58539713 -1590.6226089 -1590.6226089 Force two-norm initial, final = 9.51676 1.02477e-10 Force max component initial, final = 8.58625 4.87234e-11 Final line search alpha, max atom move = 1 4.87234e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0895 | 1.0895 | 1.0895 | 0.0 | 71.93 Neigh | 0.21127 | 0.21127 | 0.21127 | 0.0 | 13.95 Comm | 0.056484 | 0.056484 | 0.056484 | 0.0 | 3.73 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.06 Other | | 0.1564 | | | 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 208 Dangerous builds = 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 : 722895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722895 -1591.014 -1591.014 -1658.8169 1998.6735 -2093.8491 -4881.275 -1591.014 0 722900 -1591.0248 -1591.0248 -342.79917 1701.323 -2438.8308 -290.88966 -1591.0248 0 723000 -1591.0303 -1591.0303 -143.23257 -40.756294 -248.20887 -140.73255 -1591.0303 0 723100 -1591.0304 -1591.0304 -17.863 -16.739567 -27.597466 -9.2519659 -1591.0304 0 723200 -1591.0304 -1591.0304 -3.6819373 -9.7247622 -1.2089375 -0.1121121 -1591.0304 0 723300 -1591.0304 -1591.0304 -0.42470228 -1.0546472 -0.6673017 0.44784208 -1591.0304 0 723400 -1591.0304 -1591.0304 0.065349937 -0.023283479 0.10065756 0.11867573 -1591.0304 0 723500 -1591.0304 -1591.0304 -0.0020790605 0.0073148468 -0.0079911886 -0.0055608397 -1591.0304 0 723600 -1591.0304 -1591.0304 2.7564618e-07 4.2732568e-07 4.5142174e-07 -5.1808871e-08 -1591.0304 0 723687 -1591.0304 -1591.0304 -1.2843184e-07 -3.5532905e-07 -5.5777276e-08 2.581081e-08 -1591.0304 0 Loop time of 1.89902 on 1 procs for 792 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 = -1591.01404187 -1591.03042079 -1591.03042079 Force two-norm initial, final = 6.73243 7.6625e-10 Force max component initial, final = 5.61104 4.08306e-10 Final line search alpha, max atom move = 1 4.08306e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3312 | 1.3312 | 1.3312 | 0.0 | 70.10 Neigh | 0.30083 | 0.30083 | 0.30083 | 0.0 | 15.84 Comm | 0.070153 | 0.070153 | 0.070153 | 0.0 | 3.69 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.05 Other | | 0.1958 | | | 10.31 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: 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 = 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 : 723687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723687 -1591.0865 -1591.0865 -204.39597 2020.8642 -1850.0117 -784.04035 -1591.0865 0 723700 -1591.0871 -1591.0871 17.24664 -58.910978 -25.005543 135.65644 -1591.0871 0 723800 -1591.0872 -1591.0872 -1.486802 -0.80974442 -0.13206477 -3.5185969 -1591.0872 0 723900 -1591.0872 -1591.0872 -0.13577336 -0.25058321 -0.37973595 0.22299908 -1591.0872 0 724000 -1591.0872 -1591.0872 -0.021756754 0.010914535 -0.49179113 0.41560634 -1591.0872 0 724100 -1591.0872 -1591.0872 0.14494603 -0.087625131 0.19437587 0.32808735 -1591.0872 0 724200 -1591.0872 -1591.0872 0.026248651 0.031390135 0.023821351 0.023534468 -1591.0872 0 724300 -1591.0872 -1591.0872 0.00045311557 0.00208948 0.00051711249 -0.0012472458 -1591.0872 0 724400 -1591.0872 -1591.0872 0.00014767146 0.0024875752 0.005599452 -0.0076440128 -1591.0872 0 724500 -1591.0872 -1591.0872 -1.3884637e-06 -1.0721779e-06 -3.6729053e-07 -2.7259227e-06 -1591.0872 0 724518 -1591.0872 -1591.0872 -1.2094113e-07 -3.8370983e-07 3.3869723e-08 -1.2983281e-08 -1591.0872 0 Loop time of 2.06731 on 1 procs for 831 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 = -1591.08645111 -1591.08717674 -1591.08717674 Force two-norm initial, final = 3.28636 9.70933e-10 Force max component initial, final = 2.3226 4.40927e-10 Final line search alpha, max atom move = 1 4.40927e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7412 | 1.7412 | 1.7412 | 0.0 | 84.22 Neigh | 0.063764 | 0.063764 | 0.063764 | 0.0 | 3.08 Comm | 0.070567 | 0.070567 | 0.070567 | 0.0 | 3.41 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.04 Other | | 0.1907 | | | 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: 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 = 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 : 724518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724518 -1590.7111 -1590.7111 1632.3821 1831.1199 -1407.8723 4473.8988 -1590.7111 0 724600 -1590.7233 -1590.7233 -189.14432 -219.65511 -18.121076 -329.65679 -1590.7233 0 724700 -1590.7235 -1590.7235 -2.3127953 -6.5077989 -1.2324149 0.80182785 -1590.7235 0 724800 -1590.7235 -1590.7235 -4.9668606 -4.1837856 -9.3511833 -1.3656128 -1590.7235 0 724900 -1590.7235 -1590.7235 0.45996529 2.7361336 0.42156228 -1.7778 -1590.7235 0 725000 -1590.7235 -1590.7235 -0.098715759 -0.18357662 -0.11363696 0.0010663048 -1590.7235 0 725100 -1590.7235 -1590.7235 -0.44440613 -0.10253297 -1.0683208 -0.16236458 -1590.7235 0 725200 -1590.7235 -1590.7235 -0.053094068 0.015645248 -0.1824499 0.0075224428 -1590.7235 0 725299 -1590.7235 -1590.7235 -0.0048831352 0.0060914532 -0.0019198464 -0.018821012 -1590.7235 0 Loop time of 2.17024 on 1 procs for 781 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 = -1590.71105118 -1590.72349826 -1590.72349826 Force two-norm initial, final = 5.9863 3.4808e-05 Force max component initial, final = 5.14179 2.163e-05 Final line search alpha, max atom move = 1 2.163e-05 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6311 | 1.6311 | 1.6311 | 0.0 | 75.16 Neigh | 0.26326 | 0.26326 | 0.26326 | 0.0 | 12.13 Comm | 0.091042 | 0.091042 | 0.091042 | 0.0 | 4.19 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.05 Other | | 0.1837 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 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 : 725299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725299 -1589.9258 -1589.9258 3437.8726 1454.0186 -894.33374 9753.9331 -1589.9258 0 725300 -1589.9286 -1589.9286 -2185.7343 -2246.7169 -2851.2857 -1459.2003 -1589.9286 0 725400 -1589.9798 -1589.9798 -403.944 -752.46029 -306.71309 -152.65862 -1589.9798 0 725500 -1589.9809 -1589.9809 3.3940213 27.532345 3.7894051 -21.139686 -1589.9809 0 725600 -1589.981 -1589.981 -2.1358416 -3.1876011 -2.0729522 -1.1469716 -1589.981 0 725700 -1589.981 -1589.981 2.1551285 0.19175649 -0.33162386 6.6052528 -1589.981 0 725800 -1589.981 -1589.981 0.58428915 1.6781011 1.5636635 -1.4888972 -1589.981 0 725900 -1589.981 -1589.981 0.32864327 -0.19408415 1.0581781 0.12183591 -1589.981 0 726000 -1589.981 -1589.981 0.23796237 0.2577028 0.20070106 0.25548324 -1589.981 0 726100 -1589.981 -1589.981 0.028830557 0.073534946 -0.15086591 0.16382264 -1589.981 0 726200 -1589.981 -1589.981 0.00053856793 0.000695808 0.00078668525 0.00013321055 -1589.981 0 726300 -1589.981 -1589.981 -0.00037047194 -0.00049670874 -0.00018854591 -0.00042616119 -1589.981 0 726400 -1589.981 -1589.981 1.5442178e-07 3.4224706e-07 7.6910636e-09 1.1332723e-07 -1589.981 0 726472 -1589.981 -1589.981 1.8124926e-08 5.6687907e-08 4.2163202e-08 -4.4476332e-08 -1589.981 0 Loop time of 2.81876 on 1 procs for 1173 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 = -1589.92583548 -1589.9809566 -1589.9809566 Force two-norm initial, final = 11.8561 1.96245e-10 Force max component initial, final = 11.2118 6.51834e-11 Final line search alpha, max atom move = 1 6.51834e-11 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0761 | 2.0761 | 2.0761 | 0.0 | 73.65 Neigh | 0.37613 | 0.37613 | 0.37613 | 0.0 | 13.34 Comm | 0.093757 | 0.093757 | 0.093757 | 0.0 | 3.33 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.01 Modify | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 0.05 Other | | 0.271 | | | 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 202 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726472 -1588.8824 -1588.8824 4774.7762 889.48286 -368.13981 13802.986 -1588.8824 0 726500 -1588.9782 -1588.9782 -197.64664 419.65953 -672.06478 -340.53468 -1588.9782 0 726600 -1588.986 -1588.986 156.48415 205.09583 197.28228 67.074331 -1588.986 0 726700 -1588.9863 -1588.9863 -0.042771425 68.609549 -70.604391 1.8665281 -1588.9863 0 726800 -1588.9863 -1588.9863 -6.0081223 -10.647953 -7.0427029 -0.33371082 -1588.9863 0 726900 -1588.9863 -1588.9863 -0.27160821 0.46262712 -0.014089832 -1.2633619 -1588.9863 0 727000 -1588.9863 -1588.9863 0.025065632 0.17362681 0.06625055 -0.16468047 -1588.9863 0 727100 -1588.9863 -1588.9863 0.0031393337 0.0034289379 0.011803329 -0.0058142657 -1588.9863 0 727200 -1588.9863 -1588.9863 -0.00054087827 0.00064043569 -0.0015903165 -0.00067275399 -1588.9863 0 727300 -1588.9863 -1588.9863 1.0165278e-06 1.1353719e-06 8.8020274e-07 1.0340087e-06 -1588.9863 0 727334 -1588.9863 -1588.9863 2.506561e-08 3.9473646e-08 -1.0832946e-08 4.6556131e-08 -1588.9863 0 Loop time of 2.17866 on 1 procs for 862 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 = -1588.88240483 -1588.98632988 -1588.98632988 Force two-norm initial, final = 16.5701 1.64353e-10 Force max component initial, final = 15.8711 5.35268e-11 Final line search alpha, max atom move = 1 5.35268e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4975 | 1.4975 | 1.4975 | 0.0 | 68.74 Neigh | 0.37052 | 0.37052 | 0.37052 | 0.0 | 17.01 Comm | 0.09483 | 0.09483 | 0.09483 | 0.0 | 4.35 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.04 Other | | 0.2146 | | | 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 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 : 727334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727334 -1587.751 -1587.751 5316.315 207.75519 -14.706889 15755.897 -1587.751 0 727400 -1587.8805 -1587.8805 152.95355 197.84082 91.326009 169.69382 -1587.8805 0 727500 -1587.8832 -1587.8832 -22.880754 -13.174962 -30.660437 -24.806863 -1587.8832 0 727600 -1587.8832 -1587.8832 69.180802 133.26165 12.425087 61.855667 -1587.8832 0 727700 -1587.8832 -1587.8832 0.0058686523 9.7895587 -1.3442294 -8.4277233 -1587.8832 0 727800 -1587.8832 -1587.8832 0.14485246 0.23892449 -0.024962987 0.22059588 -1587.8832 0 727900 -1587.8832 -1587.8832 0.14270386 0.067833122 0.25070803 0.10957042 -1587.8832 0 728000 -1587.8832 -1587.8832 -0.0015355267 -0.0016768476 -0.0029509936 2.1261197e-05 -1587.8832 0 728100 -1587.8832 -1587.8832 -2.3544515e-07 -1.7131904e-07 -1.0622872e-07 -4.287877e-07 -1587.8832 0 728181 -1587.8832 -1587.8832 -9.3608632e-08 -1.4722763e-07 -9.4992461e-08 -3.8605801e-08 -1587.8832 0 Loop time of 2.9537 on 1 procs for 847 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 = -1587.75096914 -1587.88323016 -1587.88323016 Force two-norm initial, final = 18.8774 2.14452e-10 Force max component initial, final = 18.1247 1.6947e-10 Final line search alpha, max atom move = 1 1.6947e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1019 | 2.1019 | 2.1019 | 0.0 | 71.16 Neigh | 0.44087 | 0.44087 | 0.44087 | 0.0 | 14.93 Comm | 0.13517 | 0.13517 | 0.13517 | 0.0 | 4.58 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.03 Other | | 0.2746 | | | 9.30 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: 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 = 191 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 : 728181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728181 -1586.6487 -1586.6487 5406.4738 -211.08239 187.03081 16243.473 -1586.6487 0 728200 -1586.7682 -1586.7682 475.81546 1392.8565 -66.331434 100.92135 -1586.7682 0 728300 -1586.7848 -1586.7848 -4.1538994 -69.642683 66.972178 -9.7911934 -1586.7848 0 728400 -1586.7851 -1586.7851 -12.310192 -9.7050832 -58.824789 31.599298 -1586.7851 0 728500 -1586.7851 -1586.7851 -16.007393 -25.705233 4.5174873 -26.834433 -1586.7851 0 728600 -1586.7851 -1586.7851 0.33124988 0.33578018 0.27730967 0.38065979 -1586.7851 0 728700 -1586.7851 -1586.7851 0.076902227 0.1060877 0.43176486 -0.30714588 -1586.7851 0 728800 -1586.7851 -1586.7851 0.029592476 -0.073292292 -0.09031167 0.25238139 -1586.7851 0 728900 -1586.7851 -1586.7851 0.00084545671 0.0010815824 0.0027153686 -0.0012605809 -1586.7851 0 729000 -1586.7851 -1586.7851 0.00011867291 0.00011597438 0.00012041743 0.00011962692 -1586.7851 0 729100 -1586.7851 -1586.7851 9.2047129e-07 6.1929305e-07 7.5464444e-07 1.3874764e-06 -1586.7851 0 729200 -1586.7851 -1586.7851 -3.043885e-07 -2.4552598e-07 -5.6855793e-07 -9.9081603e-08 -1586.7851 0 729300 -1586.7851 -1586.7851 -2.5092999e-07 -3.7701623e-07 -6.5157685e-07 2.7580311e-07 -1586.7851 0 729339 -1586.7851 -1586.7851 -3.7183472e-07 -1.6639427e-08 -8.1486135e-07 -2.8400337e-07 -1586.7851 0 Loop time of 3.17641 on 1 procs for 1158 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 = -1586.64870335 -1586.78509823 -1586.78509823 Force two-norm initial, final = 19.4467 9.97483e-10 Force max component initial, final = 18.6952 9.38303e-10 Final line search alpha, max atom move = 1 9.38303e-10 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.261 | 2.261 | 2.261 | 0.0 | 71.18 Neigh | 0.45415 | 0.45415 | 0.45415 | 0.0 | 14.30 Comm | 0.17353 | 0.17353 | 0.17353 | 0.0 | 5.46 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.01 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.04 Other | | 0.2861 | | | 9.01 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 215 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729339 -1585.6373 -1585.6373 5096.499 -542.59508 316.9433 15515.149 -1585.6373 0 729400 -1585.7569 -1585.7569 138.41598 -184.01443 361.10535 238.15702 -1585.7569 0 729500 -1585.7603 -1585.7603 18.212353 40.754895 13.518137 0.3640271 -1585.7603 0 729600 -1585.7603 -1585.7603 -136.11672 -160.58012 -180.39699 -67.373047 -1585.7603 0 729700 -1585.7604 -1585.7604 1.0311767 0.83749248 1.1162858 1.1397518 -1585.7604 0 729800 -1585.7604 -1585.7604 0.093454347 -0.36224313 1.2083013 -0.56569517 -1585.7604 0 729900 -1585.7604 -1585.7604 0.12087362 0.18782571 0.14367613 0.031119032 -1585.7604 0 729951 -1585.7604 -1585.7604 -0.17158434 0.051577477 -0.21367988 -0.35265062 -1585.7604 0 Loop time of 1.6021 on 1 procs for 612 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 = -1585.6373441 -1585.76035278 -1585.76035278 Force two-norm initial, final = 18.5753 0.000552269 Force max component initial, final = 17.8665 0.00040608 Final line search alpha, max atom move = 1 0.00040608 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99662 | 0.99662 | 0.99662 | 0.0 | 62.21 Neigh | 0.38192 | 0.38192 | 0.38192 | 0.0 | 23.84 Comm | 0.084687 | 0.084687 | 0.084687 | 0.0 | 5.29 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.04 Other | | 0.138 | | | 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: 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 = 228 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729951 -1585.4695 -1585.4695 1334.6824 317.0386 -415.85552 4102.8642 -1585.4695 0 730000 -1585.4783 -1585.4783 -92.600964 235.57245 -486.26938 -27.10596 -1585.4783 0 730100 -1585.4787 -1585.4787 -7.4891205 -1.84801 -62.521541 41.902189 -1585.4787 0 730200 -1585.4787 -1585.4787 0.054025739 0.2847477 0.28424333 -0.40691381 -1585.4787 0 730300 -1585.4787 -1585.4787 -3.3867322 -7.1847548 -4.5737253 1.5982835 -1585.4787 0 730400 -1585.4787 -1585.4787 0.25416133 -0.021634176 -0.11051922 0.89463737 -1585.4787 0 730500 -1585.4787 -1585.4787 0.12798949 0.27047684 -0.03672635 0.15021798 -1585.4787 0 730600 -1585.4787 -1585.4787 6.475345e-05 7.2526787e-05 0.0001199553 1.7782639e-06 -1585.4787 0 730700 -1585.4787 -1585.4787 3.813104e-08 7.6846467e-08 1.3904535e-07 -1.014987e-07 -1585.4787 0 730800 -1585.4787 -1585.4787 7.2015373e-08 1.4106892e-07 -1.8312439e-08 9.3289642e-08 -1585.4787 0 730810 -1585.4787 -1585.4787 1.4119999e-08 1.974856e-08 -3.5353685e-09 2.6146806e-08 -1585.4787 0 Loop time of 2.0884 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 = -1585.46953516 -1585.47869856 -1585.47869856 Force two-norm initial, final = 4.93794 6.65495e-11 Force max component initial, final = 4.72717 3.01251e-11 Final line search alpha, max atom move = 1 3.01251e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.519 | 1.519 | 1.519 | 0.0 | 72.73 Neigh | 0.32723 | 0.32723 | 0.32723 | 0.0 | 15.67 Comm | 0.071786 | 0.071786 | 0.071786 | 0.0 | 3.44 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.04 Other | | 0.1693 | | | 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: 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 = 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 : 730810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730810 -1584.461 -1584.461 4662.7765 -611.98881 217.40271 14382.915 -1584.461 0 730900 -1584.5627 -1584.5627 75.432689 -43.281047 128.05395 141.52517 -1584.5627 0 731000 -1584.5642 -1584.5642 -15.323857 -20.933735 -34.01062 8.9727839 -1584.5642 0 731100 -1584.5643 -1584.5643 -19.229024 -47.193802 -10.283631 -0.20963944 -1584.5643 0 731200 -1584.5643 -1584.5643 5.53505 3.9957151 5.0921138 7.5173211 -1584.5643 0 731300 -1584.5643 -1584.5643 -0.027683901 -0.079425755 -0.10526907 0.10164312 -1584.5643 0 731400 -1584.5643 -1584.5643 -0.018931006 -0.048287289 -0.0055947867 -0.0029109425 -1584.5643 0 731500 -1584.5643 -1584.5643 -0.0072514151 -0.003676398 -0.012532383 -0.0055454644 -1584.5643 0 731600 -1584.5643 -1584.5643 -3.7368599e-07 4.8361472e-06 -6.7597894e-06 8.0258416e-07 -1584.5643 0 731700 -1584.5643 -1584.5643 -3.8719287e-08 -2.8514118e-07 1.4804546e-07 2.0937856e-08 -1584.5643 0 731761 -1584.5643 -1584.5643 1.3331661e-07 1.7036271e-07 1.2761204e-07 1.0197509e-07 -1584.5643 0 Loop time of 2.73672 on 1 procs for 951 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 = -1584.46103038 -1584.56426903 -1584.56426903 Force two-norm initial, final = 17.1998 2.73712e-10 Force max component initial, final = 16.574 1.96429e-10 Final line search alpha, max atom move = 1 1.96429e-10 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8409 | 1.8409 | 1.8409 | 0.0 | 67.27 Neigh | 0.54434 | 0.54434 | 0.54434 | 0.0 | 19.89 Comm | 0.10775 | 0.10775 | 0.10775 | 0.0 | 3.94 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.04 Other | | 0.2424 | | | 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: 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 = 231 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 : 731761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731761 -1583.7048 -1583.7048 3922.8957 -798.03698 257.55598 12309.168 -1583.7048 0 731800 -1583.7775 -1583.7775 -309.96596 -1783.7393 979.81879 -125.97735 -1583.7775 0 731900 -1583.7818 -1583.7818 137.29605 191.79193 100.17325 119.92296 -1583.7818 0 732000 -1583.7819 -1583.7819 -2.8908711 8.0127262 -32.436196 15.750856 -1583.7819 0 732100 -1583.7819 -1583.7819 -1.2190676 -0.041290054 -2.3492457 -1.266667 -1583.7819 0 732200 -1583.7819 -1583.7819 -1.6602726 -4.5957225 1.9237496 -2.3088451 -1583.7819 0 732300 -1583.7819 -1583.7819 -0.25556057 0.026848015 0.99241261 -1.7859423 -1583.7819 0 732400 -1583.7819 -1583.7819 0.20704722 0.25500619 0.17244091 0.19369456 -1583.7819 0 732500 -1583.7819 -1583.7819 0.00047052707 -0.0016965537 -0.00024261998 0.0033507549 -1583.7819 0 732600 -1583.7819 -1583.7819 8.0621998e-05 7.0221828e-05 0.00023215402 -6.0509856e-05 -1583.7819 0 732700 -1583.7819 -1583.7819 1.6128446e-06 7.1893953e-06 6.2088135e-07 -2.971743e-06 -1583.7819 0 732763 -1583.7819 -1583.7819 -2.2736655e-08 -3.8809217e-08 -2.7171079e-08 -2.2296703e-09 -1583.7819 0 Loop time of 2.73115 on 1 procs for 1002 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 = -1583.70476716 -1583.78193499 -1583.78193499 Force two-norm initial, final = 14.7436 8.55152e-11 Force max component initial, final = 14.1915 4.47665e-11 Final line search alpha, max atom move = 1 4.47665e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9516 | 1.9516 | 1.9516 | 0.0 | 71.46 Neigh | 0.38659 | 0.38659 | 0.38659 | 0.0 | 14.16 Comm | 0.12068 | 0.12068 | 0.12068 | 0.0 | 4.42 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.04 Other | | 0.2709 | | | 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: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 256 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732763 -1583.0768 -1583.0768 3266.2714 -752.77938 220.65315 10330.94 -1583.0768 0 732800 -1583.1283 -1583.1283 -116.19133 -206.14611 -144.52241 2.0945318 -1583.1283 0 732900 -1583.1315 -1583.1315 -1.474246 20.76144 -44.210918 19.02674 -1583.1315 0 733000 -1583.1315 -1583.1315 1.9957948 13.240241 -6.2091895 -1.0436676 -1583.1315 0 733100 -1583.1315 -1583.1315 -2.4528873 3.3093624 -12.995265 2.3272406 -1583.1315 0 733200 -1583.1315 -1583.1315 0.018563701 -0.0016691683 -0.054794671 0.11215494 -1583.1315 0 733300 -1583.1315 -1583.1315 0.0016837617 0.004966399 -0.0089123682 0.0089972544 -1583.1315 0 733384 -1583.1315 -1583.1315 0.00015704676 0.0039038308 0.00090776196 -0.0043404525 -1583.1315 0 Loop time of 1.52062 on 1 procs for 621 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 = -1583.07676379 -1583.13151539 -1583.13151539 Force two-norm initial, final = 12.3758 7.91059e-06 Force max component initial, final = 11.9161 5.00642e-06 Final line search alpha, max atom move = 1 5.00642e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0756 | 1.0756 | 1.0756 | 0.0 | 70.73 Neigh | 0.27269 | 0.27269 | 0.27269 | 0.0 | 17.93 Comm | 0.064068 | 0.064068 | 0.064068 | 0.0 | 4.21 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.05 Other | | 0.1074 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 176 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733384 -1582.5733 -1582.5733 2556.9722 -744.06675 152.36015 8262.6232 -1582.5733 0 733400 -1582.6039 -1582.6039 1867.4171 3695.7838 912.0837 994.38377 -1582.6039 0 733500 -1582.609 -1582.609 -86.35998 33.669639 -137.37273 -155.37685 -1582.609 0 733600 -1582.609 -1582.609 -7.0298478 -6.7399062 -10.086055 -4.2635821 -1582.609 0 733700 -1582.609 -1582.609 -0.87136107 -0.53606594 1.9656967 -4.0437139 -1582.609 0 733800 -1582.609 -1582.609 2.9216535 3.7393967 3.9688265 1.0567373 -1582.609 0 733900 -1582.609 -1582.609 0.77419478 0.31565491 1.846924 0.1600054 -1582.609 0 734000 -1582.609 -1582.609 0.2429777 0.67240652 0.37260145 -0.31607486 -1582.609 0 734100 -1582.609 -1582.609 -0.18656699 -0.10556261 -0.22052294 -0.23361543 -1582.609 0 734200 -1582.609 -1582.609 -0.026602617 -0.0087876788 -0.085643856 0.014623685 -1582.609 0 734300 -1582.609 -1582.609 7.8914646e-05 0.0008299544 0.0037613322 -0.0043545426 -1582.609 0 734400 -1582.609 -1582.609 -8.8896123e-06 -1.1391844e-05 -0.00011570503 0.00010042804 -1582.609 0 734500 -1582.609 -1582.609 3.303839e-07 6.5922762e-07 4.1285721e-07 -8.0933139e-08 -1582.609 0 734508 -1582.609 -1582.609 1.3718485e-08 -7.7291505e-08 -5.3988526e-08 1.7243549e-07 -1582.609 0 Loop time of 2.93991 on 1 procs for 1124 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 = -1582.57329241 -1582.60904363 -1582.60904363 Force two-norm initial, final = 9.91234 4.82653e-10 Force max component initial, final = 9.53402 1.98968e-10 Final line search alpha, max atom move = 1 1.98968e-10 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3466 | 2.3466 | 2.3466 | 0.0 | 79.82 Neigh | 0.25221 | 0.25221 | 0.25221 | 0.0 | 8.58 Comm | 0.086859 | 0.086859 | 0.086859 | 0.0 | 2.95 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.01 Modify | 0.0012155 | 0.0012155 | 0.0012155 | 0.0 | 0.04 Other | | 0.2527 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 734508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734508 -1582.1891 -1582.1891 1973.5112 -572.40413 142.4804 6350.4574 -1582.1891 0 734600 -1582.2099 -1582.2099 -257.97577 36.550116 -358.50488 -451.97255 -1582.2099 0 734700 -1582.2103 -1582.2103 -51.42942 -45.159957 -61.027781 -48.100523 -1582.2103 0 734800 -1582.2103 -1582.2103 -1.7687965 4.5520514 0.89131504 -10.749756 -1582.2103 0 734900 -1582.2103 -1582.2103 -15.665208 -22.222567 -10.704033 -14.069023 -1582.2103 0 735000 -1582.2103 -1582.2103 3.1069104 3.0980856 3.8937226 2.328923 -1582.2103 0 735100 -1582.2103 -1582.2103 0.086656666 0.022980187 0.049845233 0.18714458 -1582.2103 0 735200 -1582.2103 -1582.2103 0.13017063 -0.16350336 0.2115745 0.34244076 -1582.2103 0 735300 -1582.2103 -1582.2103 -0.0020454515 -0.0021897687 -0.0022482834 -0.0016983025 -1582.2103 0 735400 -1582.2103 -1582.2103 -5.9887653e-06 -0.00013012896 8.3503122e-05 2.8659539e-05 -1582.2103 0 735500 -1582.2103 -1582.2103 -3.7366979e-08 -2.2214536e-08 -2.0511094e-08 -6.9375308e-08 -1582.2103 0 735539 -1582.2103 -1582.2103 3.8940863e-08 2.4660082e-08 5.6081953e-08 3.6080555e-08 -1582.2103 0 Loop time of 2.57867 on 1 procs for 1031 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 = -1582.18907979 -1582.21033518 -1582.21033518 Force two-norm initial, final = 7.61518 1.2645e-10 Force max component initial, final = 7.32988 6.47456e-11 Final line search alpha, max atom move = 1 6.47456e-11 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8884 | 1.8884 | 1.8884 | 0.0 | 73.23 Neigh | 0.22968 | 0.22968 | 0.22968 | 0.0 | 8.91 Comm | 0.12115 | 0.12115 | 0.12115 | 0.0 | 4.70 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.04 Other | | 0.3381 | | | 13.11 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 735539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735539 -1581.9196 -1581.9196 1384.2139 -433.06902 128.28715 4457.4236 -1581.9196 0 735600 -1581.9298 -1581.9298 -10.605056 -147.83265 -267.47764 383.49513 -1581.9298 0 735700 -1581.9302 -1581.9302 18.34702 35.799056 23.168513 -3.9265103 -1581.9302 0 735800 -1581.9303 -1581.9303 -0.31408641 0.90484548 0.2011834 -2.0482881 -1581.9303 0 735900 -1581.9303 -1581.9303 0.79999651 0.57104288 1.6681093 0.16083733 -1581.9303 0 736000 -1581.9303 -1581.9303 0.05086599 0.46067787 -0.33922904 0.031149139 -1581.9303 0 736012 -1581.9303 -1581.9303 0.083365211 -0.12165493 0.21655649 0.15519408 -1581.9303 0 Loop time of 1.45703 on 1 procs for 473 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 = -1581.91964704 -1581.93025333 -1581.93025333 Force two-norm initial, final = 5.34782 0.000364201 Force max component initial, final = 5.14614 0.000250056 Final line search alpha, max atom move = 1 0.000250056 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98947 | 0.98947 | 0.98947 | 0.0 | 67.91 Neigh | 0.27493 | 0.27493 | 0.27493 | 0.0 | 18.87 Comm | 0.05657 | 0.05657 | 0.05657 | 0.0 | 3.88 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.03 Other | | 0.1355 | | | 9.30 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: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 Neighbor list builds = 164 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736012 -1581.7608 -1581.7608 810.21555 -246.08093 62.444546 2614.283 -1581.7608 0 736100 -1581.7645 -1581.7645 7.8711537 -9.9756057 23.417024 10.172043 -1581.7645 0 736200 -1581.7645 -1581.7645 -3.5458741 -3.6122347 -0.23980229 -6.7855852 -1581.7645 0 736300 -1581.7646 -1581.7646 8.3196691 7.0519848 9.9379696 7.9690529 -1581.7646 0 736400 -1581.7646 -1581.7646 0.41666232 -0.47792193 0.076166074 1.6517428 -1581.7646 0 736500 -1581.7646 -1581.7646 -0.1728605 -0.58986032 -0.013693844 0.084972676 -1581.7646 0 736600 -1581.7646 -1581.7646 -0.094439078 -0.1101289 0.11405267 -0.28724101 -1581.7646 0 736700 -1581.7646 -1581.7646 -0.026621969 -0.011561077 0.0029826652 -0.071287497 -1581.7646 0 736800 -1581.7646 -1581.7646 0.00091669671 -0.013036086 0.011401328 0.0043848479 -1581.7646 0 736900 -1581.7646 -1581.7646 -1.0917189e-06 -5.9077997e-07 -6.3769389e-06 3.6925621e-06 -1581.7646 0 737000 -1581.7646 -1581.7646 -2.3709533e-06 -2.8581287e-06 -2.3601008e-06 -1.8946305e-06 -1581.7646 0 737017 -1581.7646 -1581.7646 -2.5489917e-07 1.4480621e-07 -1.2145702e-06 3.0506649e-07 -1581.7646 0 Loop time of 3.52636 on 1 procs for 1005 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 = -1581.76084532 -1581.76455129 -1581.76455129 Force two-norm initial, final = 3.13492 1.56265e-09 Force max component initial, final = 3.01874 1.40261e-09 Final line search alpha, max atom move = 1 1.40261e-09 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5127 | 2.5127 | 2.5127 | 0.0 | 71.25 Neigh | 0.37867 | 0.37867 | 0.37867 | 0.0 | 10.74 Comm | 0.18743 | 0.18743 | 0.18743 | 0.0 | 5.32 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0010781 | 0.0010781 | 0.0010781 | 0.0 | 0.03 Other | | 0.4463 | | | 12.65 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: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 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 : 737017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737017 -1581.7117 -1581.7117 277.73786 -29.90373 20.514681 842.60262 -1581.7117 0 737100 -1581.7121 -1581.7121 -13.902508 -20.129788 -23.021625 1.4438895 -1581.7121 0 737200 -1581.7121 -1581.7121 0.27809982 -0.2756133 1.5797549 -0.46984216 -1581.7121 0 737300 -1581.7121 -1581.7121 0.14460351 -0.076400881 0.2637731 0.24643832 -1581.7121 0 737400 -1581.7121 -1581.7121 0.0061251018 0.10067334 -0.012230254 -0.070067779 -1581.7121 0 737500 -1581.7121 -1581.7121 0.00066588754 0.0013581944 0.00017859858 0.00046086963 -1581.7121 0 737600 -1581.7121 -1581.7121 7.228981e-06 7.7393524e-06 5.5419881e-06 8.4056027e-06 -1581.7121 0 737619 -1581.7121 -1581.7121 -9.7914553e-06 -1.0803753e-05 -1.6829406e-05 -1.7412071e-06 -1581.7121 0 Loop time of 2.16554 on 1 procs for 602 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 = -1581.71173819 -1581.71212396 -1581.71212396 Force two-norm initial, final = 1.00601 2.40637e-08 Force max component initial, final = 0.973065 1.94358e-08 Final line search alpha, max atom move = 1 1.94358e-08 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6729 | 1.6729 | 1.6729 | 0.0 | 77.25 Neigh | 0.23196 | 0.23196 | 0.23196 | 0.0 | 10.71 Comm | 0.067213 | 0.067213 | 0.067213 | 0.0 | 3.10 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.03 Other | | 0.1926 | | | 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 737619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737619 -1581.7712 -1581.7712 -259.48101 121.97117 -7.4026398 -893.01157 -1581.7712 0 737700 -1581.7716 -1581.7716 -8.6388343 -25.582099 -1.7384457 1.4040419 -1581.7716 0 737800 -1581.7716 -1581.7716 1.1791748 -2.0637459 3.1084489 2.4928213 -1581.7716 0 737900 -1581.7716 -1581.7716 0.06278987 0.12084286 0.50669623 -0.43916948 -1581.7716 0 738000 -1581.7716 -1581.7716 8.3964054e-05 0.0026292331 -0.0016168166 -0.00076052434 -1581.7716 0 738019 -1581.7716 -1581.7716 -0.017608236 -0.051225378 -0.030868201 0.02926887 -1581.7716 0 Loop time of 1.53883 on 1 procs for 400 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 = -1581.77119626 -1581.77164991 -1581.77164991 Force two-norm initial, final = 1.07608 7.93299e-05 Force max component initial, final = 1.03132 5.91565e-05 Final line search alpha, max atom move = 1 5.91565e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0967 | 1.0967 | 1.0967 | 0.0 | 71.27 Neigh | 0.20702 | 0.20702 | 0.20702 | 0.0 | 13.45 Comm | 0.10006 | 0.10006 | 0.10006 | 0.0 | 6.50 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.03 Other | | 0.1344 | | | 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: 59402 ave 59402 max 59402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59402 Ave neighs/atom = 512.086 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 : 738019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738019 -1581.9395 -1581.9395 -806.31028 238.52553 -59.292271 -2598.1641 -1581.9395 0 738100 -1581.9433 -1581.9433 -15.22686 -53.546764 -32.97479 40.840975 -1581.9433 0 738200 -1581.9434 -1581.9434 -5.7768765 -0.91589058 -8.8402146 -7.5745243 -1581.9434 0 738300 -1581.9434 -1581.9434 1.2935511 1.1126046 1.5800565 1.1879921 -1581.9434 0 738385 -1581.9434 -1581.9434 0.0015036933 0.06450582 -0.033431765 -0.026562975 -1581.9434 0 Loop time of 1.53461 on 1 procs for 366 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 = -1581.93950701 -1581.94336996 -1581.94336996 Force two-norm initial, final = 3.11468 0.000228347 Force max component initial, final = 3.00045 7.44848e-05 Final line search alpha, max atom move = 1 7.44848e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96801 | 0.96801 | 0.96801 | 0.0 | 63.08 Neigh | 0.34863 | 0.34863 | 0.34863 | 0.0 | 22.72 Comm | 0.093328 | 0.093328 | 0.093328 | 0.0 | 6.08 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.00 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.03 Other | | 0.1241 | | | 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: 59400 ave 59400 max 59400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59400 Ave neighs/atom = 512.069 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 : 738385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738385 -1582.2193 -1582.2193 -1301.6966 430.88877 -99.107154 -4236.8714 -1582.2193 0 738400 -1582.2278 -1582.2278 928.93244 760.14371 566.13673 1460.5169 -1582.2278 0 738500 -1582.2298 -1582.2298 -63.828244 -139.51372 -24.705263 -27.265752 -1582.2298 0 738600 -1582.2298 -1582.2298 9.4112199 11.494188 5.4574473 11.282024 -1582.2298 0 738700 -1582.2298 -1582.2298 -1.6535075 4.2267989 -11.430481 2.2431596 -1582.2298 0 738800 -1582.2298 -1582.2298 -0.34276284 -1.5153087 -0.28131409 0.76833426 -1582.2298 0 738900 -1582.2298 -1582.2298 0.046903806 0.075007113 0.070694461 -0.0049901567 -1582.2298 0 739000 -1582.2298 -1582.2298 0.013327847 0.010459661 0.026419693 0.0031041864 -1582.2298 0 739100 -1582.2298 -1582.2298 -1.279062e-05 -0.0006726517 -0.00033604915 0.000970329 -1582.2298 0 739200 -1582.2298 -1582.2298 -2.9647482e-06 -8.3247116e-07 -1.1298574e-06 -6.9319159e-06 -1582.2298 0 739300 -1582.2298 -1582.2298 4.005634e-07 3.3890356e-07 5.5894229e-07 3.0384436e-07 -1582.2298 0 739327 -1582.2298 -1582.2298 -4.6061382e-08 9.5045024e-09 -8.2942265e-08 -6.4746383e-08 -1582.2298 0 Loop time of 3.769 on 1 procs for 942 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 = -1582.21927445 -1582.22979277 -1582.22979277 Force two-norm initial, final = 5.08503 1.35284e-10 Force max component initial, final = 4.89235 9.5759e-11 Final line search alpha, max atom move = 1 9.5759e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9421 | 2.9421 | 2.9421 | 0.0 | 78.06 Neigh | 0.36826 | 0.36826 | 0.36826 | 0.0 | 9.77 Comm | 0.11592 | 0.11592 | 0.11592 | 0.0 | 3.08 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.03 Other | | 0.3413 | | | 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: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 175 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 : 739327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739327 -1582.6143 -1582.6143 -1826.8742 468.47219 -87.853176 -5861.2417 -1582.6143 0 739400 -1582.6343 -1582.6343 106.28264 -399.0555 480.66915 237.23426 -1582.6343 0 739500 -1582.6348 -1582.6348 -2.4451727 -2.225185 -1.843066 -3.2672672 -1582.6348 0 739600 -1582.6348 -1582.6348 -5.5445137 -6.5908186 -2.693184 -7.3495384 -1582.6348 0 739700 -1582.6348 -1582.6348 0.12341314 0.46199764 -0.77552647 0.68376825 -1582.6348 0 739800 -1582.6348 -1582.6348 0.37127418 0.31548953 0.23726565 0.56106736 -1582.6348 0 739900 -1582.6348 -1582.6348 0.02341565 0.019864915 -0.0092547523 0.059636786 -1582.6348 0 740000 -1582.6348 -1582.6348 0.013438661 -0.019336945 0.046583357 0.013069569 -1582.6348 0 740100 -1582.6348 -1582.6348 0.00025067637 0.00013087314 0.00027610486 0.00034505112 -1582.6348 0 740200 -1582.6348 -1582.6348 1.7456346e-06 5.3401794e-06 2.2121097e-07 -3.244867e-07 -1582.6348 0 740285 -1582.6348 -1582.6348 -2.3368278e-07 -2.1686541e-07 -3.1739039e-07 -1.6679254e-07 -1582.6348 0 Loop time of 3.4456 on 1 procs for 958 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 = -1582.61427335 -1582.63480342 -1582.63480342 Force two-norm initial, final = 7.02111 4.84614e-10 Force max component initial, final = 6.76683 3.66346e-10 Final line search alpha, max atom move = 1 3.66346e-10 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5926 | 2.5926 | 2.5926 | 0.0 | 75.24 Neigh | 0.3761 | 0.3761 | 0.3761 | 0.0 | 10.92 Comm | 0.12646 | 0.12646 | 0.12646 | 0.0 | 3.67 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.0010214 | 0.0010214 | 0.0010214 | 0.0 | 0.03 Other | | 0.3492 | | | 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: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 Neighbor list builds = 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 : 740285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740285 -1583.1289 -1583.1289 -2349.1817 579.96113 -165.28972 -7462.2166 -1583.1289 0 740300 -1583.1566 -1583.1566 479.76096 -70.528278 -1007.5065 2517.3176 -1583.1566 0 740400 -1583.1628 -1583.1628 42.355567 -27.93902 93.685435 61.320287 -1583.1628 0 740500 -1583.1629 -1583.1629 1.5122669 -9.7071694 19.422733 -5.178763 -1583.1629 0 740600 -1583.1629 -1583.1629 1.4725902 0.2235096 0.29819084 3.8960702 -1583.1629 0 740700 -1583.1629 -1583.1629 -1.8408247 -2.7096049 -0.85348683 -1.9593825 -1583.1629 0 740800 -1583.1629 -1583.1629 -0.13836629 -1.0416557 1.0105617 -0.38400488 -1583.1629 0 740900 -1583.1629 -1583.1629 -0.81731481 -1.958358 0.41451008 -0.90809649 -1583.1629 0 741000 -1583.1629 -1583.1629 0.099689606 0.2106239 -0.15353341 0.24197833 -1583.1629 0 741100 -1583.1629 -1583.1629 0.0048427428 0.03018877 -0.015132137 -0.00052840507 -1583.1629 0 741130 -1583.1629 -1583.1629 0.030013978 0.0015855634 -0.011666892 0.10012326 -1583.1629 0 Loop time of 2.85162 on 1 procs for 845 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 = -1583.12889672 -1583.16288483 -1583.16288483 Force two-norm initial, final = 8.9388 0.000124696 Force max component initial, final = 8.61303 0.000115564 Final line search alpha, max atom move = 1 0.000115564 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0535 | 2.0535 | 2.0535 | 0.0 | 72.01 Neigh | 0.38915 | 0.38915 | 0.38915 | 0.0 | 13.65 Comm | 0.097126 | 0.097126 | 0.097126 | 0.0 | 3.41 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.03 Other | | 0.3107 | | | 10.89 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: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 Neighbor list builds = 242 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741130 -1583.769 -1583.769 -2824.4678 660.90616 -178.12889 -8956.1807 -1583.769 0 741200 -1583.8182 -1583.8182 1113.2115 1044.3454 1740.3986 554.89042 -1583.8182 0 741300 -1583.8193 -1583.8193 -0.097446412 28.746788 79.467889 -108.50702 -1583.8193 0 741400 -1583.8193 -1583.8193 8.2433648 3.7468222 6.2363061 14.746966 -1583.8193 0 741500 -1583.8193 -1583.8193 0.48199302 0.95392016 1.2174039 -0.72534504 -1583.8193 0 741597 -1583.8193 -1583.8193 -0.35682344 -0.25636297 -0.79652824 -0.017579115 -1583.8193 0 Loop time of 2.12881 on 1 procs for 467 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 = -1583.76902571 -1583.81932006 -1583.81932006 Force two-norm initial, final = 10.7305 0.00121715 Force max component initial, final = 10.3341 0.000918763 Final line search alpha, max atom move = 1 0.000918763 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4518 | 1.4518 | 1.4518 | 0.0 | 68.20 Neigh | 0.41093 | 0.41093 | 0.41093 | 0.0 | 19.30 Comm | 0.051326 | 0.051326 | 0.051326 | 0.0 | 2.41 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.00 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.03 Other | | 0.2141 | | | 10.06 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: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 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 : 741597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741597 -1584.5379 -1584.5379 -3354.4469 601.33345 -197.13224 -10467.542 -1584.5379 0 741600 -1584.5469 -1584.5469 715.25538 -5633.1463 -2948.5714 10727.484 -1584.5469 0 741700 -1584.6072 -1584.6072 67.611745 -12.020994 108.48885 106.36738 -1584.6072 0 741800 -1584.6077 -1584.6077 12.152513 52.082281 -3.6729191 -11.951825 -1584.6077 0 741900 -1584.6077 -1584.6077 -7.8555524 6.5137218 -34.367837 4.2874582 -1584.6077 0 742000 -1584.6077 -1584.6077 -8.3843709 -11.576316 -0.20501907 -13.371777 -1584.6077 0 742100 -1584.6077 -1584.6077 -0.20897929 1.5837238 0.73384947 -2.9445111 -1584.6077 0 742200 -1584.6077 -1584.6077 0.43100949 0.092373304 0.78055707 0.42009809 -1584.6077 0 742300 -1584.6077 -1584.6077 -0.4173526 -0.18758455 -0.56355293 -0.50092031 -1584.6077 0 742400 -1584.6077 -1584.6077 -0.018991459 -0.022888755 -0.042800409 0.0087147879 -1584.6077 0 742498 -1584.6077 -1584.6077 -0.014355263 -0.016628954 -0.010538005 -0.01589883 -1584.6077 0 Loop time of 3.19609 on 1 procs for 901 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 = -1584.5378709 -1584.60770093 -1584.60770093 Force two-norm initial, final = 12.5277 3.62851e-05 Force max component initial, final = 12.0734 1.91704e-05 Final line search alpha, max atom move = 1 1.91704e-05 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4429 | 2.4429 | 2.4429 | 0.0 | 76.43 Neigh | 0.35442 | 0.35442 | 0.35442 | 0.0 | 11.09 Comm | 0.10456 | 0.10456 | 0.10456 | 0.0 | 3.27 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.03 Other | | 0.2929 | | | 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: 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 = 224 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742498 -1585.4359 -1585.4359 -3832.9594 499.17949 -192.67324 -11805.385 -1585.4359 0 742500 -1585.4409 -1585.4409 -1778.9345 -2673.9976 -2599.4534 -63.352623 -1585.4409 0 742600 -1585.5263 -1585.5263 -350.34074 -518.09757 -90.446614 -442.47802 -1585.5263 0 742700 -1585.5269 -1585.5269 21.653717 14.568277 23.38702 27.005853 -1585.5269 0 742800 -1585.5269 -1585.5269 -2.9683414 -4.2629859 -10.083148 5.44111 -1585.5269 0 742900 -1585.5269 -1585.5269 -0.11986446 -0.86963122 0.57119588 -0.061158055 -1585.5269 0 743000 -1585.5269 -1585.5269 -0.28938989 -0.76848312 -0.059487503 -0.040199062 -1585.5269 0 743100 -1585.5269 -1585.5269 -0.35577257 -0.58234756 -0.13417316 -0.350797 -1585.5269 0 743200 -1585.5269 -1585.5269 -0.0067278195 -0.0045128967 -0.0088608182 -0.0068097434 -1585.5269 0 743300 -1585.5269 -1585.5269 -8.3271348e-07 -9.902797e-06 3.9052534e-06 3.4994031e-06 -1585.5269 0 743400 -1585.5269 -1585.5269 7.7171819e-08 -3.395195e-08 1.6700828e-07 9.8459125e-08 -1585.5269 0 743405 -1585.5269 -1585.5269 -1.440407e-07 -1.7816146e-07 7.7709641e-08 -3.3167026e-07 -1585.5269 0 Loop time of 3.87128 on 1 procs for 907 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1585.43590038 -1585.52694894 -1585.52694894 Force two-norm initial, final = 14.1221 4.62432e-10 Force max component initial, final = 13.6104 3.82389e-10 Final line search alpha, max atom move = 1 3.82389e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5886 | 2.5886 | 2.5886 | 0.0 | 66.87 Neigh | 0.76071 | 0.76071 | 0.76071 | 0.0 | 19.65 Comm | 0.17928 | 0.17928 | 0.17928 | 0.0 | 4.63 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.01 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.03 Other | | 0.3414 | | | 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: 59490 ave 59490 max 59490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59490 Ave neighs/atom = 512.845 Neighbor list builds = 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 : 743405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743405 -1586.4555 -1586.4555 -4229.849 361.09415 -166.2463 -12884.395 -1586.4555 0 743500 -1586.5651 -1586.5651 216.64262 372.81952 574.91138 -297.80304 -1586.5651 0 743600 -1586.5665 -1586.5665 11.716711 59.837432 44.436163 -69.123462 -1586.5665 0 743700 -1586.5665 -1586.5665 -3.026626 6.8233496 -9.5861191 -6.3171085 -1586.5665 0 743800 -1586.5666 -1586.5666 -1.8686004 -0.5555947 -2.6951613 -2.3550452 -1586.5666 0 743900 -1586.5666 -1586.5666 -7.2346258 -9.7007971 -0.92537531 -11.077705 -1586.5666 0 744000 -1586.5666 -1586.5666 -1.191584 2.4940839 -3.5244061 -2.5444298 -1586.5666 0 744100 -1586.5666 -1586.5666 -0.10355197 -0.10203126 -0.052131793 -0.15649285 -1586.5666 0 744200 -1586.5666 -1586.5666 -0.0061333823 0.009054591 0.02236176 -0.049816498 -1586.5666 0 744300 -1586.5666 -1586.5666 -0.013737547 -0.010239785 -0.014696593 -0.016276264 -1586.5666 0 744400 -1586.5666 -1586.5666 -0.00047319974 0.0012563358 -4.3291485e-05 -0.0026326435 -1586.5666 0 744500 -1586.5666 -1586.5666 -6.6401791e-06 -1.2400647e-05 -1.2874744e-06 -6.2324154e-06 -1586.5666 0 744554 -1586.5666 -1586.5666 -1.1730465e-08 -1.0838953e-07 -5.3501953e-08 1.2670009e-07 -1586.5666 0 Loop time of 4.07691 on 1 procs for 1149 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 = -1586.45546654 -1586.56655786 -1586.56655786 Force two-norm initial, final = 15.412 3.03635e-10 Force max component initial, final = 14.8468 1.46003e-10 Final line search alpha, max atom move = 1 1.46003e-10 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9003 | 2.9003 | 2.9003 | 0.0 | 71.14 Neigh | 0.62996 | 0.62996 | 0.62996 | 0.0 | 15.45 Comm | 0.15222 | 0.15222 | 0.15222 | 0.0 | 3.73 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.01 Modify | 0.0012388 | 0.0012388 | 0.0012388 | 0.0 | 0.03 Other | | 0.3929 | | | 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: 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 = 294 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 : 744554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744554 -1587.5699 -1587.5699 -4511.8828 113.26859 -105.06971 -13543.847 -1587.5699 0 744600 -1587.686 -1587.686 402.39778 1865.8247 -140.61502 -518.01633 -1587.686 0 744700 -1587.6948 -1587.6948 -94.077118 -92.019868 -211.95509 21.743603 -1587.6948 0 744800 -1587.6949 -1587.6949 10.431612 5.4080399 6.7677238 19.119072 -1587.6949 0 744900 -1587.6949 -1587.6949 3.3317873 -6.6855567 13.00415 3.6767681 -1587.6949 0 745000 -1587.6949 -1587.6949 0.2802234 0.77870131 -2.2198782 2.2818471 -1587.6949 0 745100 -1587.6949 -1587.6949 -0.12113133 -0.56912076 0.18309977 0.022626999 -1587.6949 0 745200 -1587.6949 -1587.6949 0.050687581 0.078134498 0.080552407 -0.0066241623 -1587.6949 0 745203 -1587.6949 -1587.6949 0.0070190808 0.029679598 -0.040544388 0.031922033 -1587.6949 0 Loop time of 2.71323 on 1 procs for 649 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 = -1587.56990595 -1587.69490099 -1587.69490099 Force two-norm initial, final = 16.2028 7.59636e-05 Force max component initial, final = 15.5982 4.6671e-05 Final line search alpha, max atom move = 1 4.6671e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5911 | 1.5911 | 1.5911 | 0.0 | 58.64 Neigh | 0.7915 | 0.7915 | 0.7915 | 0.0 | 29.17 Comm | 0.16534 | 0.16534 | 0.16534 | 0.0 | 6.09 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.03 Other | | 0.1643 | | | 6.05 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: 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 = 288 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 : 745203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745203 -1588.7238 -1588.7238 -4558.6028 -309.68258 127.80886 -13493.935 -1588.7238 0 745300 -1588.8491 -1588.8491 124.55701 -550.60878 522.81919 401.46061 -1588.8491 0 745400 -1588.8502 -1588.8502 -24.860324 -45.814204 7.6099316 -36.376698 -1588.8502 0 745500 -1588.8502 -1588.8502 -16.90717 -24.624583 13.961525 -40.058452 -1588.8502 0 745600 -1588.8502 -1588.8502 2.3097537 1.26011 2.2799798 3.3891713 -1588.8502 0 745700 -1588.8502 -1588.8502 0.71146778 1.1214817 0.36915216 0.64376946 -1588.8502 0 745800 -1588.8502 -1588.8502 0.35584743 0.55398826 0.51465837 -0.0011043449 -1588.8502 0 745900 -1588.8502 -1588.8502 0.28414611 0.57446026 0.033105074 0.244873 -1588.8502 0 746000 -1588.8502 -1588.8502 -0.038323445 -0.014307442 -0.066504049 -0.034158843 -1588.8502 0 746100 -1588.8502 -1588.8502 -0.013894994 -0.018792004 -0.016497337 -0.0063956404 -1588.8502 0 746200 -1588.8502 -1588.8502 -0.010315623 -0.0054796069 -0.0094607244 -0.016006538 -1588.8502 0 746300 -1588.8502 -1588.8502 -0.00021813592 -0.00025791104 -0.00027314281 -0.0001233539 -1588.8502 0 746341 -1588.8502 -1588.8502 -8.4637526e-08 2.774142e-05 5.1101379e-05 -7.9096712e-05 -1588.8502 0 Loop time of 3.92094 on 1 procs for 1138 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 = -1588.72383043 -1588.85022611 -1588.85022611 Force two-norm initial, final = 16.1564 1.13719e-07 Force max component initial, final = 15.532 9.10503e-08 Final line search alpha, max atom move = 1 9.10503e-08 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0754 | 3.0754 | 3.0754 | 0.0 | 78.44 Neigh | 0.39318 | 0.39318 | 0.39318 | 0.0 | 10.03 Comm | 0.12596 | 0.12596 | 0.12596 | 0.0 | 3.21 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.0013068 | 0.0013068 | 0.0013068 | 0.0 | 0.03 Other | | 0.3248 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 224 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746341 -1589.8226 -1589.8226 -4271.0925 -837.5499 413.55073 -12389.278 -1589.8226 0 746400 -1589.9285 -1589.9285 -506.55117 -84.011395 -1126.8222 -308.8199 -1589.9285 0 746500 -1589.9305 -1589.9305 28.154195 40.502997 34.451827 9.5077608 -1589.9305 0 746600 -1589.9305 -1589.9305 2.2434734 0.18648067 2.8099005 3.7340391 -1589.9305 0 746700 -1589.9305 -1589.9305 -8.9473255 9.6163794 -20.424202 -16.034154 -1589.9305 0 746800 -1589.9305 -1589.9305 -1.0254712 -5.1056666 -1.855724 3.8849768 -1589.9305 0 746900 -1589.9305 -1589.9305 0.68822779 -0.88286059 1.9566205 0.99092343 -1589.9305 0 747000 -1589.9305 -1589.9305 -0.07786489 -0.40632188 0.16933309 0.0033941118 -1589.9305 0 747100 -1589.9305 -1589.9305 -0.0065760018 -0.00727094 -0.0069812276 -0.0054758378 -1589.9305 0 747171 -1589.9305 -1589.9305 -0.0010365497 -0.00077511981 -0.0010396699 -0.0012948595 -1589.9305 0 Loop time of 2.63328 on 1 procs for 830 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 = -1589.82261725 -1589.93054969 -1589.93054969 Force two-norm initial, final = 14.8783 2.23736e-06 Force max component initial, final = 14.2527 1.48975e-06 Final line search alpha, max atom move = 1 1.48975e-06 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6753 | 1.6753 | 1.6753 | 0.0 | 63.62 Neigh | 0.5085 | 0.5085 | 0.5085 | 0.0 | 19.31 Comm | 0.10027 | 0.10027 | 0.10027 | 0.0 | 3.81 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.04 Other | | 0.3481 | | | 13.22 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: 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 = 268 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747171 -1590.7277 -1590.7277 -3484.6599 -1444.0978 865.07792 -9874.9599 -1590.7277 0 747200 -1590.7901 -1590.7901 -36.939768 1173.2188 -815.58451 -468.45358 -1590.7901 0 747300 -1590.7955 -1590.7955 0.61496232 -1.9532162 -37.286471 41.084574 -1590.7955 0 747400 -1590.7957 -1590.7957 -5.1531642 -11.198583 3.6984303 -7.9593404 -1590.7957 0 747500 -1590.7957 -1590.7957 3.0818321 10.232551 -8.2549498 7.2678947 -1590.7957 0 747600 -1590.7957 -1590.7957 1.8866891 0.37220363 -0.31297918 5.6008428 -1590.7957 0 747700 -1590.7957 -1590.7957 -0.62880868 -0.3573744 -0.48948505 -1.0395666 -1590.7957 0 747800 -1590.7957 -1590.7957 -0.003783903 0.00089743843 0.0063077184 -0.018556866 -1590.7957 0 747842 -1590.7957 -1590.7957 -0.00081212997 -0.005133581 0.0023229972 0.00037419389 -1590.7957 0 Loop time of 2.54715 on 1 procs for 671 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 = -1590.72770836 -1590.79567652 -1590.79567652 Force two-norm initial, final = 11.9931 6.63795e-06 Force max component initial, final = 11.3547 5.90039e-06 Final line search alpha, max atom move = 1 5.90039e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7634 | 1.7634 | 1.7634 | 0.0 | 69.23 Neigh | 0.43926 | 0.43926 | 0.43926 | 0.0 | 17.25 Comm | 0.11249 | 0.11249 | 0.11249 | 0.0 | 4.42 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.03 Other | | 0.231 | | | 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: 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 = 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 : 747842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747842 -1591.2819 -1591.2819 -2099.9784 -1946.5089 1501.0228 -5854.449 -1591.2819 0 747900 -1591.3048 -1591.3048 -44.966285 -44.643992 -56.902924 -33.35194 -1591.3048 0 748000 -1591.3054 -1591.3054 -7.6024405 -7.2109602 -2.0227412 -13.57362 -1591.3054 0 748100 -1591.3054 -1591.3054 -5.6132429 -10.096435 -5.4732385 -1.2700549 -1591.3054 0 748200 -1591.3055 -1591.3055 0.095345107 -0.12995339 -0.20451215 0.62050086 -1591.3055 0 748300 -1591.3055 -1591.3055 0.0027312538 0.28813421 0.049711071 -0.32965152 -1591.3055 0 748400 -1591.3055 -1591.3055 0.035154382 0.035917577 0.041402674 0.028142895 -1591.3055 0 748500 -1591.3055 -1591.3055 -0.0081335109 -0.010630602 -0.016657398 0.0028874674 -1591.3055 0 748600 -1591.3055 -1591.3055 0.00071082909 -0.00010292451 -0.0012532545 0.0034886663 -1591.3055 0 748684 -1591.3055 -1591.3055 -1.9408922e-09 -1.2583118e-07 -1.9265977e-07 3.1266828e-07 -1591.3055 0 Loop time of 3.17496 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 = -1591.28188557 -1591.30545036 -1591.30545036 Force two-norm initial, final = 7.56946 1.98035e-09 Force max component initial, final = 6.7292 5.32974e-10 Final line search alpha, max atom move = 1 5.32974e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2932 | 2.2932 | 2.2932 | 0.0 | 72.23 Neigh | 0.45253 | 0.45253 | 0.45253 | 0.0 | 14.25 Comm | 0.093799 | 0.093799 | 0.093799 | 0.0 | 2.95 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.03 Other | | 0.3342 | | | 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: 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 = 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 : 748684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748684 -1591.3927 -1591.3927 -378.95659 -2364.4532 2142.2491 -914.66575 -1591.3927 0 748700 -1591.3936 -1591.3936 -349.28663 -517.61299 -163.71255 -366.53435 -1591.3936 0 748800 -1591.3937 -1591.3937 5.2198688 4.6817876 8.3239487 2.6538702 -1591.3937 0 748900 -1591.3937 -1591.3937 1.0318397 0.20715583 5.1866698 -2.2983064 -1591.3937 0 749000 -1591.3937 -1591.3937 -1.5803206 -2.0850357 -0.9212799 -1.7346462 -1591.3937 0 749100 -1591.3937 -1591.3937 0.00079763534 0.00023485424 0.0044417413 -0.0022836896 -1591.3937 0 749200 -1591.3937 -1591.3937 0.0015581899 -0.00016883695 0.0060230943 -0.0011796876 -1591.3937 0 749300 -1591.3937 -1591.3937 2.6014367e-06 5.3727934e-07 2.810121e-06 4.4569097e-06 -1591.3937 0 749393 -1591.3937 -1591.3937 -1.4883023e-07 -1.2620035e-07 -1.4319298e-07 -1.7709736e-07 -1591.3937 0 Loop time of 2.59142 on 1 procs for 709 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 = -1591.39269681 -1591.39367129 -1591.39367129 Force two-norm initial, final = 3.82853 3.20475e-10 Force max component initial, final = 2.71715 2.03515e-10 Final line search alpha, max atom move = 1 2.03515e-10 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9947 | 1.9947 | 1.9947 | 0.0 | 76.97 Neigh | 0.22606 | 0.22606 | 0.22606 | 0.0 | 8.72 Comm | 0.14191 | 0.14191 | 0.14191 | 0.0 | 5.48 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.03 Other | | 0.2277 | | | 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: 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 = 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 : 749393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749393 -1591.0943 -1591.0943 1184.201 -2605.8397 2519.6486 3638.7939 -1591.0943 0 749400 -1591.1007 -1591.1007 -341.13353 -466.0474 -303.57222 -253.78097 -1591.1007 0 749500 -1591.1032 -1591.1032 109.52532 -23.066676 160.77432 190.86832 -1591.1032 0 749600 -1591.1033 -1591.1033 -4.0047308 1.1895001 -26.488822 13.28513 -1591.1033 0 749700 -1591.1033 -1591.1033 -0.66287885 -0.98531443 -3.4581798 2.4548576 -1591.1033 0 749800 -1591.1033 -1591.1033 0.16711638 -3.1319238 1.5679345 2.0653384 -1591.1033 0 749900 -1591.1033 -1591.1033 -1.0016986 -1.9317531 0.52452401 -1.5978668 -1591.1033 0 750000 -1591.1033 -1591.1033 0.19556964 0.12119848 0.23609293 0.22941751 -1591.1033 0 750100 -1591.1033 -1591.1033 -0.17595381 0.32625018 0.56625075 -1.4203624 -1591.1033 0 750200 -1591.1033 -1591.1033 -0.021451387 -0.01691843 -0.035698963 -0.011736769 -1591.1033 0 750300 -1591.1033 -1591.1033 -0.13120452 -0.14974047 0.018966655 -0.26283973 -1591.1033 0 750400 -1591.1033 -1591.1033 -0.017240907 -0.030975806 -0.04347662 0.022729705 -1591.1033 0 750500 -1591.1033 -1591.1033 8.4925273e-05 7.096731e-05 2.8580478e-05 0.00015522803 -1591.1033 0 750572 -1591.1033 -1591.1033 1.4416045e-06 -9.286107e-06 8.9626007e-06 4.6483197e-06 -1591.1033 0 Loop time of 5.3535 on 1 procs for 1179 steps with 116 atoms 41.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.09431293 -1591.103292 -1591.103292 Force two-norm initial, final = 6.03713 1.6044e-08 Force max component initial, final = 4.18143 1.06743e-08 Final line search alpha, max atom move = 1 1.06743e-08 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1568 | 4.1568 | 4.1568 | 0.0 | 77.65 Neigh | 0.4829 | 0.4829 | 0.4829 | 0.0 | 9.02 Comm | 0.11892 | 0.11892 | 0.11892 | 0.0 | 2.22 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.01 Modify | 0.0014346 | 0.0014346 | 0.0014346 | 0.0 | 0.03 Other | | 0.5931 | | | 11.08 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: 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 = 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 : 750572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750572 -1590.5275 -1590.5275 2404.0842 -2427.7752 2696.1788 6943.8489 -1590.5275 0 750600 -1590.5545 -1590.5545 -1370.8652 -959.61613 -719.90516 -2433.0742 -1590.5545 0 750700 -1590.5574 -1590.5574 -18.412875 64.561317 -40.09155 -79.708393 -1590.5574 0 750800 -1590.5575 -1590.5575 -29.976818 27.043666 -75.710299 -41.26382 -1590.5575 0 750900 -1590.5575 -1590.5575 2.988836 2.2118376 2.7996537 3.9550166 -1590.5575 0 751000 -1590.5575 -1590.5575 -0.38587734 -0.80295802 0.060828628 -0.41550263 -1590.5575 0 751100 -1590.5575 -1590.5575 0.92324398 1.3673639 1.8257374 -0.42336942 -1590.5575 0 751200 -1590.5575 -1590.5575 0.096152961 0.08039731 0.40614257 -0.198081 -1590.5575 0 751284 -1590.5575 -1590.5575 -0.022900765 -0.20263488 0.016436727 0.11749586 -1590.5575 0 Loop time of 2.85088 on 1 procs for 712 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 = -1590.52747861 -1590.55747018 -1590.55747018 Force two-norm initial, final = 9.32273 0.000270726 Force max component initial, final = 7.98025 0.000232978 Final line search alpha, max atom move = 1 0.000232978 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.825 | 1.825 | 1.825 | 0.0 | 64.01 Neigh | 0.56033 | 0.56033 | 0.56033 | 0.0 | 19.65 Comm | 0.13082 | 0.13082 | 0.13082 | 0.0 | 4.59 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.03 Other | | 0.3337 | | | 11.70 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: 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 = 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 : 751284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751284 -1589.8498 -1589.8498 3080.5994 -2185.6247 2600.4021 8827.0208 -1589.8498 0 751300 -1589.8868 -1589.8868 -486.28678 -185.65036 994.47695 -2267.6869 -1589.8868 0 751400 -1589.8945 -1589.8945 -90.61165 -10.928836 -277.54203 16.635918 -1589.8945 0 751500 -1589.8947 -1589.8947 -5.3316558 -9.6202192 -2.8817769 -3.4929713 -1589.8947 0 751600 -1589.8947 -1589.8947 -7.574946 -9.7972885 -9.2422261 -3.6853234 -1589.8947 0 751700 -1589.8947 -1589.8947 -1.3577579 -1.3748059 3.0078724 -5.7063402 -1589.8947 0 751800 -1589.8947 -1589.8947 0.18784871 -0.36253136 0.25088555 0.67519195 -1589.8947 0 751900 -1589.8947 -1589.8947 0.4321655 0.7268013 0.43584491 0.13385031 -1589.8947 0 752000 -1589.8947 -1589.8947 0.027008871 0.076834149 -0.026334038 0.030526502 -1589.8947 0 752100 -1589.8947 -1589.8947 7.9042797e-05 -0.002838515 0.0012427496 0.0018328938 -1589.8947 0 752200 -1589.8947 -1589.8947 8.8429993e-05 0.00013898837 0.00017771331 -5.14117e-05 -1589.8947 0 752300 -1589.8947 -1589.8947 9.4011789e-06 4.6038937e-06 4.3963871e-06 1.9203256e-05 -1589.8947 0 752326 -1589.8947 -1589.8947 1.1008182e-06 -5.0901108e-08 2.6025957e-06 7.5075992e-07 -1589.8947 0 Loop time of 4.25977 on 1 procs for 1042 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 = -1589.84982302 -1589.89470124 -1589.89470124 Force two-norm initial, final = 11.2729 3.29603e-09 Force max component initial, final = 10.1468 2.99228e-09 Final line search alpha, max atom move = 1 2.99228e-09 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0594 | 3.0594 | 3.0594 | 0.0 | 71.82 Neigh | 0.53906 | 0.53906 | 0.53906 | 0.0 | 12.65 Comm | 0.22646 | 0.22646 | 0.22646 | 0.0 | 5.32 Output | 0.02039 | 0.02039 | 0.02039 | 0.0 | 0.48 Modify | 0.0013006 | 0.0013006 | 0.0013006 | 0.0 | 0.03 Other | | 0.4132 | | | 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: 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 = 227 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 : 752326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752326 -1589.175 -1589.175 3123.2608 -1910.0805 2301.5105 8978.3525 -1589.175 0 752400 -1589.2205 -1589.2205 -260.30747 110.49253 -812.14794 -79.267 -1589.2205 0 752500 -1589.2215 -1589.2215 3.5386655 20.946904 -18.126502 7.7955945 -1589.2215 0 752600 -1589.2216 -1589.2216 4.3871003 5.5776914 3.1098273 4.4737822 -1589.2216 0 752700 -1589.2216 -1589.2216 2.3882937 12.99145 -2.6036722 -3.2228966 -1589.2216 0 752800 -1589.2216 -1589.2216 0.47654004 1.1318965 0.13558814 0.16213546 -1589.2216 0 752900 -1589.2216 -1589.2216 0.45828704 0.64657165 0.69435351 0.033935971 -1589.2216 0 753000 -1589.2216 -1589.2216 0.23827502 -0.015049707 0.40268262 0.32719214 -1589.2216 0 753100 -1589.2216 -1589.2216 0.044464788 0.45543937 0.06352504 -0.38557005 -1589.2216 0 753200 -1589.2216 -1589.2216 0.0067195036 -0.007671004 0.006085969 0.021743546 -1589.2216 0 753300 -1589.2216 -1589.2216 0.00026884383 0.0011840883 -0.0011105013 0.00073294454 -1589.2216 0 753400 -1589.2216 -1589.2216 2.1495414e-07 -1.1537809e-06 2.4653031e-06 -6.6665982e-07 -1589.2216 0 753500 -1589.2216 -1589.2216 1.4714888e-07 1.5876465e-07 1.6282278e-07 1.1985921e-07 -1589.2216 0 753551 -1589.2216 -1589.2216 1.260521e-08 8.5130815e-09 2.4231605e-08 5.0709426e-09 -1589.2216 0 Loop time of 5.15159 on 1 procs for 1225 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 = -1589.17499336 -1589.22159727 -1589.22159727 Force two-norm initial, final = 11.2966 3.75569e-11 Force max component initial, final = 10.3237 2.78692e-11 Final line search alpha, max atom move = 1 2.78692e-11 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9089 | 3.9089 | 3.9089 | 0.0 | 75.88 Neigh | 0.49469 | 0.49469 | 0.49469 | 0.0 | 9.60 Comm | 0.26046 | 0.26046 | 0.26046 | 0.0 | 5.06 Output | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.01 Modify | 0.0016129 | 0.0016129 | 0.0016129 | 0.0 | 0.03 Other | | 0.4855 | | | 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: 59699 ave 59699 max 59699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59699 Ave neighs/atom = 514.647 Neighbor list builds = 231 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753551 -1588.5695 -1588.5695 2840.4083 -1610.1637 1931.1133 8200.2755 -1588.5695 0 753600 -1588.6061 -1588.6061 -72.457805 245.64139 -468.65366 5.6388449 -1588.6061 0 753700 -1588.6081 -1588.6081 2.7009677 45.61739 -31.258244 -6.2562427 -1588.6081 0 753800 -1588.6081 -1588.6081 -5.8473183 -0.95778936 7.92799 -24.512156 -1588.6081 0 753900 -1588.6081 -1588.6081 -17.471538 -17.613846 -12.417446 -22.383322 -1588.6081 0 754000 -1588.6081 -1588.6081 -0.023081032 0.084713528 -0.049306382 -0.10465024 -1588.6081 0 754100 -1588.6081 -1588.6081 0.41508367 -0.31670802 0.96738547 0.59457357 -1588.6081 0 754200 -1588.6081 -1588.6081 0.2593395 0.040379212 0.11714905 0.62049023 -1588.6081 0 754300 -1588.6081 -1588.6081 0.006772169 0.083960913 0.0044203228 -0.068064729 -1588.6081 0 754400 -1588.6081 -1588.6081 0.026973179 0.037210306 -0.0074824026 0.051191634 -1588.6081 0 754410 -1588.6081 -1588.6081 0.0044025174 0.0029033065 0.005964813 0.0043394328 -1588.6081 0 Loop time of 4.24988 on 1 procs for 859 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 = -1588.56952326 -1588.60808905 -1588.60808905 Force two-norm initial, final = 10.2448 9.87845e-06 Force max component initial, final = 9.43197 6.86231e-06 Final line search alpha, max atom move = 1 6.86231e-06 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1225 | 3.1225 | 3.1225 | 0.0 | 73.47 Neigh | 0.58631 | 0.58631 | 0.58631 | 0.0 | 13.80 Comm | 0.13421 | 0.13421 | 0.13421 | 0.0 | 3.16 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.03 Other | | 0.4054 | | | 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: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 195 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 : 754410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754410 -1588.0659 -1588.0659 2426.3247 -1234.6217 1559.6663 6953.9293 -1588.0659 0 754500 -1588.0929 -1588.0929 29.487287 133.29821 -120.23885 75.402499 -1588.0929 0 754600 -1588.0934 -1588.0934 -2.9243763 -0.76755195 -6.6623679 -1.3432091 -1588.0934 0 754700 -1588.0934 -1588.0934 -0.27613563 -1.0590582 -0.20215168 0.43280298 -1588.0934 0 754800 -1588.0934 -1588.0934 2.9219368 4.5379773 0.33650238 3.8913307 -1588.0934 0 754900 -1588.0934 -1588.0934 0.090433683 0.50444775 0.59550092 -0.82864762 -1588.0934 0 755000 -1588.0934 -1588.0934 0.004502501 -0.022363102 0.034770679 0.0010999258 -1588.0934 0 755100 -1588.0934 -1588.0934 -0.00011305353 -0.00012285469 -9.7856565e-05 -0.00011844932 -1588.0934 0 755145 -1588.0934 -1588.0934 2.7216141e-06 5.1639119e-06 2.7929998e-05 -2.4929067e-05 -1588.0934 0 Loop time of 3.53579 on 1 procs for 735 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1588.06590116 -1588.09337406 -1588.09337406 Force two-norm initial, final = 8.63597 4.37593e-08 Force max component initial, final = 8.00067 3.2141e-08 Final line search alpha, max atom move = 1 3.2141e-08 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5059 | 2.5059 | 2.5059 | 0.0 | 70.87 Neigh | 0.47039 | 0.47039 | 0.47039 | 0.0 | 13.30 Comm | 0.14007 | 0.14007 | 0.14007 | 0.0 | 3.96 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.03 Other | | 0.4183 | | | 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: 59579 ave 59579 max 59579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59579 Ave neighs/atom = 513.612 Neighbor list builds = 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 : 755145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755145 -1587.6827 -1587.6827 1871.4963 -918.54734 1167.9417 5365.0947 -1587.6827 0 755200 -1587.6984 -1587.6984 -186.92198 -24.392671 -26.03783 -510.33545 -1587.6984 0 755300 -1587.699 -1587.699 -41.710746 -12.547747 -46.204136 -66.380354 -1587.699 0 755400 -1587.699 -1587.699 6.9806573 8.9504583 0.69151992 11.299994 -1587.699 0 755500 -1587.699 -1587.699 -0.43982356 -1.0524974 -0.0029710535 -0.26400221 -1587.699 0 755600 -1587.699 -1587.699 -0.59053127 -0.8876032 -0.17165026 -0.71234035 -1587.699 0 755669 -1587.699 -1587.699 0.0094833105 -0.0038973203 0.014813714 0.017533538 -1587.699 0 Loop time of 2.69315 on 1 procs for 524 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 = -1587.68273002 -1587.69903948 -1587.69903948 Force two-norm initial, final = 6.64377 5.59807e-05 Force max component initial, final = 6.17419 2.01774e-05 Final line search alpha, max atom move = 1 2.01774e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8456 | 1.8456 | 1.8456 | 0.0 | 68.53 Neigh | 0.55847 | 0.55847 | 0.55847 | 0.0 | 20.74 Comm | 0.10679 | 0.10679 | 0.10679 | 0.0 | 3.97 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.03 Other | | 0.1814 | | | 6.74 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: 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 = 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 : 755669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755669 -1587.4276 -1587.4276 1214.0699 -667.06599 759.61579 3549.6598 -1587.4276 0 755700 -1587.4343 -1587.4343 -111.97273 -173.20358 70.892636 -233.60723 -1587.4343 0 755800 -1587.4349 -1587.4349 -10.336248 10.342105 -11.64532 -29.705529 -1587.4349 0 755900 -1587.4349 -1587.4349 0.60396781 3.8784681 2.1258911 -4.1924558 -1587.4349 0 756000 -1587.4349 -1587.4349 0.53585895 0.36473407 0.59544166 0.64740113 -1587.4349 0 756100 -1587.4349 -1587.4349 0.15286265 0.2087349 0.19199272 0.057860321 -1587.4349 0 756200 -1587.4349 -1587.4349 -0.0025472247 0.0046220418 -0.029240233 0.016976518 -1587.4349 0 756258 -1587.4349 -1587.4349 -0.00047930537 -3.2427211e-05 -0.0023997015 0.00099421258 -1587.4349 0 Loop time of 2.6775 on 1 procs for 589 steps with 116 atoms 44.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1587.42759725 -1587.43490209 -1587.43490209 Force two-norm initial, final = 4.40587 3.42444e-06 Force max component initial, final = 4.08577 2.76245e-06 Final line search alpha, max atom move = 1 2.76245e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8278 | 1.8278 | 1.8278 | 0.0 | 68.26 Neigh | 0.36275 | 0.36275 | 0.36275 | 0.0 | 13.55 Comm | 0.10431 | 0.10431 | 0.10431 | 0.0 | 3.90 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.020772 | 0.020772 | 0.020772 | 0.0 | 0.78 Other | | 0.3617 | | | 13.51 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: 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 = 143 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 : 756258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756258 -1587.3038 -1587.3038 609.93793 -281.8425 360.25773 1751.3985 -1587.3038 0 756300 -1587.3055 -1587.3055 131.8042 66.022072 159.84595 169.54457 -1587.3055 0 756400 -1587.3055 -1587.3055 -1.1603235 0.44001987 -8.971579 5.0505885 -1587.3055 0 756500 -1587.3055 -1587.3055 1.6478233 3.7828138 2.4029481 -1.242292 -1587.3055 0 756600 -1587.3055 -1587.3055 -0.86633212 -1.1957635 -0.88975734 -0.51347551 -1587.3055 0 756700 -1587.3055 -1587.3055 0.0020898059 0.077469988 0.0057348914 -0.076935461 -1587.3055 0 756800 -1587.3055 -1587.3055 0.014429334 0.0023373604 0.017558104 0.023392536 -1587.3055 0 756900 -1587.3055 -1587.3055 0.00016545448 9.2538232e-05 0.0010409009 -0.00063707568 -1587.3055 0 757000 -1587.3055 -1587.3055 9.201751e-06 1.7316212e-05 2.070146e-05 -1.0412419e-05 -1587.3055 0 757063 -1587.3055 -1587.3055 1.7545351e-08 -4.1944856e-08 1.3556293e-07 -4.0982019e-08 -1587.3055 0 Loop time of 2.54385 on 1 procs for 805 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 = -1587.30375711 -1587.30554963 -1587.30554963 Force two-norm initial, final = 2.16089 3.90516e-10 Force max component initial, final = 2.01618 1.56067e-10 Final line search alpha, max atom move = 1 1.56067e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.914 | 1.914 | 1.914 | 0.0 | 75.24 Neigh | 0.34933 | 0.34933 | 0.34933 | 0.0 | 13.73 Comm | 0.075621 | 0.075621 | 0.075621 | 0.0 | 2.97 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.04 Other | | 0.2038 | | | 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: 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 = 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 : 757063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757063 -1587.3114 -1587.3114 -21.562644 10.482995 -11.506484 -63.664442 -1587.3114 0 757100 -1587.3114 -1587.3114 -0.96823722 -0.91788705 -1.5939305 -0.39289416 -1587.3114 0 757200 -1587.3114 -1587.3114 0.057781213 -0.014744772 0.43967367 -0.25158526 -1587.3114 0 757300 -1587.3114 -1587.3114 -0.1919475 -0.061559801 -0.19491644 -0.31936625 -1587.3114 0 757400 -1587.3114 -1587.3114 -0.0015956758 0.0017455057 -0.0050286846 -0.0015038485 -1587.3114 0 757500 -1587.3114 -1587.3114 2.0897845e-07 -1.2750199e-07 -2.9243646e-07 1.0468738e-06 -1587.3114 0 757600 -1587.3114 -1587.3114 -2.774145e-07 -1.0204666e-07 -5.7899971e-07 -1.5119712e-07 -1587.3114 0 757647 -1587.3114 -1587.3114 1.1186826e-08 1.5420897e-08 8.9774996e-09 9.1620827e-09 -1587.3114 0 Loop time of 1.91811 on 1 procs for 584 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 = -1587.31138925 -1587.31139135 -1587.31139135 Force two-norm initial, final = 0.0777283 3.8131e-11 Force max component initial, final = 0.0732941 1.77534e-11 Final line search alpha, max atom move = 1 1.77534e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6333 | 1.6333 | 1.6333 | 0.0 | 85.15 Neigh | 0.026582 | 0.026582 | 0.026582 | 0.0 | 1.39 Comm | 0.063146 | 0.063146 | 0.063146 | 0.0 | 3.29 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.04 Other | | 0.1942 | | | 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: 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 = 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 : 757647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757647 -1587.4509 -1587.4509 -649.30571 303.00772 -383.47786 -1867.447 -1587.4509 0 757700 -1587.4528 -1587.4528 -3.7422313 12.730083 88.822722 -112.7795 -1587.4528 0 757800 -1587.4529 -1587.4529 1.9005765 -1.9428942 -20.172507 27.817131 -1587.4529 0 757900 -1587.4529 -1587.4529 0.38716042 -1.2152094 1.7103124 0.66637828 -1587.4529 0 758000 -1587.4529 -1587.4529 -0.51271453 2.9328954 -2.418775 -2.052264 -1587.4529 0 758100 -1587.4529 -1587.4529 -0.26842511 -0.6289052 -0.22043121 0.04406107 -1587.4529 0 758200 -1587.4529 -1587.4529 -0.0880517 -0.13676981 0.12993627 -0.25732156 -1587.4529 0 758300 -1587.4529 -1587.4529 0.12754149 0.16919171 0.08537647 0.1280563 -1587.4529 0 758400 -1587.4529 -1587.4529 -0.008404156 0.035537055 0.036712661 -0.097462184 -1587.4529 0 758500 -1587.4529 -1587.4529 -0.0024527362 -0.0032259713 0.021679471 -0.025811709 -1587.4529 0 758600 -1587.4529 -1587.4529 -0.00010797358 8.7607126e-05 -0.00032638754 -8.5140343e-05 -1587.4529 0 758700 -1587.4529 -1587.4529 -0.00019392765 -0.00013060721 -0.00030126267 -0.00014991305 -1587.4529 0 758800 -1587.4529 -1587.4529 -1.151126e-07 -1.3558012e-07 7.5180407e-08 -2.8493809e-07 -1587.4529 0 758834 -1587.4529 -1587.4529 -1.4122475e-07 2.0163287e-07 5.7720227e-08 -6.8302734e-07 -1587.4529 0 Loop time of 4.04828 on 1 procs for 1187 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 = -1587.45088193 -1587.45291492 -1587.45291492 Force two-norm initial, final = 2.30034 8.59834e-10 Force max component initial, final = 2.14991 7.86342e-10 Final line search alpha, max atom move = 1 7.86342e-10 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1229 | 3.1229 | 3.1229 | 0.0 | 77.14 Neigh | 0.27025 | 0.27025 | 0.27025 | 0.0 | 6.68 Comm | 0.18543 | 0.18543 | 0.18543 | 0.0 | 4.58 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.01 Modify | 0.0013812 | 0.0013812 | 0.0013812 | 0.0 | 0.03 Other | | 0.468 | | | 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: 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 = 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 : 758834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758834 -1587.7216 -1587.7216 -1140.3618 669.88114 -653.58021 -3437.3863 -1587.7216 0 758900 -1587.7288 -1587.7288 -127.3545 -149.75891 108.25043 -340.55503 -1587.7288 0 759000 -1587.729 -1587.729 19.570232 15.209521 27.356777 16.144398 -1587.729 0 759100 -1587.729 -1587.729 -6.6168566 -16.969986 1.3381032 -4.2186868 -1587.729 0 759200 -1587.729 -1587.729 2.3255574 -3.1259699 1.5442872 8.5583551 -1587.729 0 759300 -1587.729 -1587.729 1.0898807 2.5296358 0.99467205 -0.25466583 -1587.729 0 759400 -1587.729 -1587.729 0.43405945 0.25508177 0.36986395 0.67723263 -1587.729 0 759500 -1587.729 -1587.729 0.082628427 0.061946791 0.10327065 0.082667838 -1587.729 0 759600 -1587.729 -1587.729 0.00053733646 0.03137601 -0.017254937 -0.012509064 -1587.729 0 759700 -1587.729 -1587.729 -0.00022408931 -0.00080479904 0.00061820792 -0.00048567682 -1587.729 0 759800 -1587.729 -1587.729 -6.3434095e-06 1.14091e-05 -2.2382207e-05 -8.057122e-06 -1587.729 0 759900 -1587.729 -1587.729 -4.7524088e-07 1.4007659e-07 -1.2324779e-06 -3.333213e-07 -1587.729 0 759928 -1587.729 -1587.729 -6.3992513e-08 -1.0717402e-07 6.5300816e-08 -1.5010434e-07 -1587.729 0 Loop time of 3.95836 on 1 procs for 1094 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 = -1587.72158569 -1587.72901552 -1587.72901552 Force two-norm initial, final = 4.25651 3.1728e-10 Force max component initial, final = 3.95702 1.72799e-10 Final line search alpha, max atom move = 1 1.72799e-10 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2353 | 3.2353 | 3.2353 | 0.0 | 81.73 Neigh | 0.2998 | 0.2998 | 0.2998 | 0.0 | 7.57 Comm | 0.12404 | 0.12404 | 0.12404 | 0.0 | 3.13 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Modify | 0.0012646 | 0.0012646 | 0.0012646 | 0.0 | 0.03 Other | | 0.2976 | | | 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: 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 = 122 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 : 759928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759928 -1588.1191 -1588.1191 -1746.5643 886.70644 -1072.8123 -5053.587 -1588.1191 0 760000 -1588.1349 -1588.1349 -271.92908 -21.723164 -742.95931 -51.104775 -1588.1349 0 760100 -1588.1351 -1588.1351 9.7285617 14.392226 -2.1572768 16.950736 -1588.1351 0 760200 -1588.1351 -1588.1351 1.2361281 -0.24147678 -6.2778984 10.22776 -1588.1351 0 760300 -1588.1351 -1588.1351 -1.6955465 0.23523321 -4.0843941 -1.2374785 -1588.1351 0 760400 -1588.1351 -1588.1351 -0.31418495 -0.43890622 -0.1502628 -0.35338584 -1588.1351 0 760500 -1588.1351 -1588.1351 0.00018866207 0.0027230216 -0.014464575 0.01230754 -1588.1351 0 760600 -1588.1351 -1588.1351 6.6069201e-05 0.00037594058 -0.0001139582 -6.3774775e-05 -1588.1351 0 760601 -1588.1351 -1588.1351 7.2338369e-07 -3.6179134e-05 1.2618958e-06 3.7087389e-05 -1588.1351 0 Loop time of 3.02689 on 1 procs for 673 steps with 116 atoms 41.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1588.11909224 -1588.13514759 -1588.13514759 Force two-norm initial, final = 6.2569 1.60124e-07 Force max component initial, final = 5.8168 4.26892e-08 Final line search alpha, max atom move = 1 4.26892e-08 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0066 | 2.0066 | 2.0066 | 0.0 | 66.29 Neigh | 0.54508 | 0.54508 | 0.54508 | 0.0 | 18.01 Comm | 0.22347 | 0.22347 | 0.22347 | 0.0 | 7.38 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.03 Other | | 0.2507 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 760601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760601 -1588.6333 -1588.6333 -2252.6851 1167.2825 -1468.2105 -6457.1273 -1588.6333 0 760700 -1588.6597 -1588.6597 37.618662 92.815005 -19.645842 39.686823 -1588.6597 0 760800 -1588.6599 -1588.6599 -4.0011521 4.8469083 -6.7024806 -10.147884 -1588.6599 0 760900 -1588.6599 -1588.6599 4.8465765 7.6950344 5.2849183 1.5597769 -1588.6599 0 761000 -1588.6599 -1588.6599 -0.6678859 0.088559657 -2.0208231 -0.071394312 -1588.6599 0 761094 -1588.6599 -1588.6599 -0.34149136 -0.66512354 -0.47956368 0.12021312 -1588.6599 0 Loop time of 2.06393 on 1 procs for 493 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 = -1588.63332642 -1588.65986617 -1588.65986617 Force two-norm initial, final = 8.0222 0.00101416 Force max component initial, final = 7.43085 0.000765181 Final line search alpha, max atom move = 1 0.000765181 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4445 | 1.4445 | 1.4445 | 0.0 | 69.99 Neigh | 0.28296 | 0.28296 | 0.28296 | 0.0 | 13.71 Comm | 0.14258 | 0.14258 | 0.14258 | 0.0 | 6.91 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.03 Other | | 0.1932 | | | 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: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 156 Dangerous builds = 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 : 761094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761094 -1589.245 -1589.245 -2608.1933 1390.1142 -1768.0813 -7446.6127 -1589.245 0 761100 -1589.2699 -1589.2699 -533.36779 -519.77205 -832.59177 -247.73955 -1589.2699 0 761200 -1589.2814 -1589.2814 14.424601 334.8007 330.39738 -621.92427 -1589.2814 0 761300 -1589.2817 -1589.2817 2.0155853 0.18464867 3.0322847 2.8298226 -1589.2817 0 761400 -1589.2817 -1589.2817 -19.30789 -23.663316 -36.419491 2.1591368 -1589.2817 0 761500 -1589.2817 -1589.2817 -1.0111632 -2.750151 -2.4333586 2.1500201 -1589.2817 0 761600 -1589.2817 -1589.2817 0.29873192 0.077055318 0.66334208 0.15579837 -1589.2817 0 761700 -1589.2817 -1589.2817 -0.0098824738 0.11331009 -0.002534788 -0.14042272 -1589.2817 0 761800 -1589.2817 -1589.2817 0.011623213 0.0075148149 0.022429943 0.0049248806 -1589.2817 0 761900 -1589.2817 -1589.2817 0.00097624829 0.00022285511 0.0007125655 0.0019933243 -1589.2817 0 762000 -1589.2817 -1589.2817 9.345005e-07 7.1213804e-07 1.519669e-06 5.7169448e-07 -1589.2817 0 762002 -1589.2817 -1589.2817 -7.3693719e-08 1.0611056e-05 -4.6927761e-06 -6.139361e-06 -1589.2817 0 Loop time of 3.52749 on 1 procs for 908 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 = -1589.24504671 -1589.28166836 -1589.28166836 Force two-norm initial, final = 9.28656 1.51878e-08 Force max component initial, final = 8.5674 1.22035e-08 Final line search alpha, max atom move = 1 1.22035e-08 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5815 | 2.5815 | 2.5815 | 0.0 | 73.18 Neigh | 0.51774 | 0.51774 | 0.51774 | 0.0 | 14.68 Comm | 0.10069 | 0.10069 | 0.10069 | 0.0 | 2.85 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.03 Other | | 0.3263 | | | 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: 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 = 193 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 : 762002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762002 -1589.9169 -1589.9169 -2776.0444 1707.1549 -2044.2855 -7991.0026 -1589.9169 0 762100 -1589.9596 -1589.9596 169.35292 96.159711 87.572486 324.32656 -1589.9596 0 762200 -1589.9598 -1589.9598 43.140044 19.687101 34.09195 75.64108 -1589.9598 0 762300 -1589.9598 -1589.9598 25.454772 35.259837 -18.622554 59.727032 -1589.9598 0 762400 -1589.9598 -1589.9598 0.83089141 5.5856596 -1.2068658 -1.8861195 -1589.9598 0 762500 -1589.9598 -1589.9598 0.78510434 -0.51142627 -0.71908561 3.5858249 -1589.9598 0 762600 -1589.9598 -1589.9598 -0.2060986 -0.44566115 -0.24503446 0.072399802 -1589.9598 0 762700 -1589.9598 -1589.9598 0.052288431 0.048390061 0.17055482 -0.062079589 -1589.9598 0 762800 -1589.9598 -1589.9598 0.11469722 0.14249484 0.1205309 0.081065907 -1589.9598 0 762900 -1589.9598 -1589.9598 -6.2734099e-06 -0.00016827021 -5.8743861e-05 0.00020819384 -1589.9598 0 763000 -1589.9598 -1589.9598 5.6835235e-08 -1.7961392e-07 2.1718506e-07 1.3293456e-07 -1589.9598 0 763100 -1589.9598 -1589.9598 7.613716e-09 2.2995838e-08 1.7886499e-08 -1.8041189e-08 -1589.9598 0 763115 -1589.9598 -1589.9598 1.3638486e-08 2.7795321e-08 7.9101232e-08 -6.5981095e-08 -1589.9598 0 Loop time of 4.14952 on 1 procs for 1113 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 = -1589.91690761 -1589.95979663 -1589.95979663 Force two-norm initial, final = 10.0509 1.2802e-10 Force max component initial, final = 9.19106 9.09596e-11 Final line search alpha, max atom move = 1 9.09596e-11 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.012 | 3.012 | 3.012 | 0.0 | 72.59 Neigh | 0.64922 | 0.64922 | 0.64922 | 0.0 | 15.65 Comm | 0.15285 | 0.15285 | 0.15285 | 0.0 | 3.68 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.01 Modify | 0.0013084 | 0.0013084 | 0.0013084 | 0.0 | 0.03 Other | | 0.3339 | | | 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: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 244 Dangerous builds = 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 : 763115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763115 -1590.5807 -1590.5807 -2625.2934 2014.3806 -2277.4012 -7612.8595 -1590.5807 0 763200 -1590.6196 -1590.6196 156.39553 180.69315 134.77417 153.71928 -1590.6196 0 763300 -1590.621 -1590.621 85.175069 -22.887377 187.81453 90.598051 -1590.621 0 763400 -1590.6211 -1590.6211 15.946745 41.223843 3.8344008 2.7819909 -1590.6211 0 763500 -1590.6211 -1590.6211 0.10069863 -0.019381368 -0.2100386 0.53151585 -1590.6211 0 763600 -1590.6211 -1590.6211 0.05094061 2.2685305 -1.7646812 -0.35102748 -1590.6211 0 763700 -1590.6211 -1590.6211 0.074190949 0.2472316 0.28747917 -0.31213793 -1590.6211 0 763800 -1590.6211 -1590.6211 -0.1439587 -0.049838497 -0.25080589 -0.1312317 -1590.6211 0 763900 -1590.6211 -1590.6211 -0.00145114 -0.0015329512 0.00027524135 -0.0030957102 -1590.6211 0 764000 -1590.6211 -1590.6211 7.4054278e-06 -4.3143525e-06 4.1507721e-06 2.2379864e-05 -1590.6211 0 764100 -1590.6211 -1590.6211 2.5765101e-06 1.6242896e-05 3.9850907e-06 -1.2498456e-05 -1590.6211 0 764163 -1590.6211 -1590.6211 1.9192214e-07 3.5827861e-07 2.5359149e-07 -3.6103677e-08 -1590.6211 0 Loop time of 3.57166 on 1 procs for 1048 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 = -1590.58069647 -1590.6210711 -1590.6210711 Force two-norm initial, final = 9.7796 6.23876e-10 Force max component initial, final = 8.75346 4.11769e-10 Final line search alpha, max atom move = 1 4.11769e-10 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7283 | 2.7283 | 2.7283 | 0.0 | 76.39 Neigh | 0.39338 | 0.39338 | 0.39338 | 0.0 | 11.01 Comm | 0.10628 | 0.10628 | 0.10628 | 0.0 | 2.98 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 0.03 Other | | 0.3422 | | | 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: 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 = 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 : 764163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764163 -1591.1292 -1591.1292 -2150.572 2196.2125 -2432.48 -6215.4485 -1591.1292 0 764200 -1591.1541 -1591.1541 -1457.8908 -1493.5337 -640.7536 -2239.3851 -1591.1541 0 764300 -1591.1561 -1591.1561 18.501822 7.1444002 28.376245 19.98482 -1591.1561 0 764400 -1591.1561 -1591.1561 -1.7291258 -8.8620324 7.19052 -3.5158651 -1591.1561 0 764500 -1591.1561 -1591.1561 0.99947524 6.5878551 -4.7956933 1.2062639 -1591.1561 0 764600 -1591.1561 -1591.1561 0.097929678 -1.4290793 1.440449 0.2824193 -1591.1561 0 764700 -1591.1561 -1591.1561 0.14922625 -0.52784941 -0.22210368 1.1976318 -1591.1561 0 764800 -1591.1561 -1591.1561 -0.0093221265 -0.025108158 0.0057685091 -0.0086267309 -1591.1561 0 764900 -1591.1561 -1591.1561 6.5602287e-05 -0.00020790961 0.00025549973 0.00014921674 -1591.1561 0 764928 -1591.1561 -1591.1561 0.0045714135 0.01307185 0.012707814 -0.012065424 -1591.1561 0 Loop time of 3.44573 on 1 procs for 765 steps with 116 atoms 43.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.12916597 -1591.15609933 -1591.15609933 Force two-norm initial, final = 8.35416 2.52441e-05 Force max component initial, final = 7.14464 1.50197e-05 Final line search alpha, max atom move = 1 1.50197e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4492 | 2.4492 | 2.4492 | 0.0 | 71.08 Neigh | 0.56065 | 0.56065 | 0.56065 | 0.0 | 16.27 Comm | 0.13662 | 0.13662 | 0.13662 | 0.0 | 3.96 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.03 Other | | 0.298 | | | 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 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 : 764928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764928 -1591.4182 -1591.4182 -1086.7097 2374.1519 -2375.6699 -3258.611 -1591.4182 0 765000 -1591.4256 -1591.4256 -16.562867 -74.444391 48.667351 -23.911562 -1591.4256 0 765100 -1591.4258 -1591.4258 0.036440998 2.2682452 0.73299506 -2.8919172 -1591.4258 0 765200 -1591.4258 -1591.4258 -0.63665425 -1.7189687 1.0150299 -1.2060239 -1591.4258 0 765232 -1591.4258 -1591.4258 -0.16209661 -0.16026597 -0.1598407 -0.16618315 -1591.4258 0 Loop time of 1.66216 on 1 procs for 304 steps with 116 atoms 37.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.41815279 -1591.4257604 -1591.4257604 Force two-norm initial, final = 5.49318 0.000422693 Force max component initial, final = 3.74494 0.000190993 Final line search alpha, max atom move = 1 0.000190993 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.012 | 1.012 | 1.012 | 0.0 | 60.89 Neigh | 0.47503 | 0.47503 | 0.47503 | 0.0 | 28.58 Comm | 0.045633 | 0.045633 | 0.045633 | 0.0 | 2.75 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.02 Other | | 0.1291 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 765232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765232 -1591.3076 -1591.3076 538.8791 2383.2105 -2082.4024 1315.8292 -1591.3076 0 765300 -1591.309 -1591.309 -5.2930089 49.423397 -87.146179 21.843756 -1591.309 0 765400 -1591.3091 -1591.3091 2.9526885 13.878723 -0.83193271 -4.188725 -1591.3091 0 765500 -1591.3091 -1591.3091 -3.1165675 -2.5111431 -4.2616004 -2.5769589 -1591.3091 0 765600 -1591.3091 -1591.3091 -0.016033288 0.25708189 -0.029246854 -0.2759349 -1591.3091 0 765700 -1591.3091 -1591.3091 0.00047488384 0.00034269228 0.00063389345 0.00044806579 -1591.3091 0 765721 -1591.3091 -1591.3091 -6.4720022e-06 4.699878e-05 -0.00013325911 6.6844323e-05 -1591.3091 0 Loop time of 1.76988 on 1 procs for 489 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 = -1591.30760039 -1591.30906216 -1591.30906216 Force two-norm initial, final = 3.96446 1.83484e-07 Force max component initial, final = 2.7386 1.53161e-07 Final line search alpha, max atom move = 1 1.53161e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3324 | 1.3324 | 1.3324 | 0.0 | 75.28 Neigh | 0.20887 | 0.20887 | 0.20887 | 0.0 | 11.80 Comm | 0.057864 | 0.057864 | 0.057864 | 0.0 | 3.27 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.03 Other | | 0.1701 | | | 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: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 108 Dangerous builds = 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 : 765721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765721 -1590.7415 -1590.7415 2445.7708 2153.8866 -1580.2352 6763.6611 -1590.7415 0 765800 -1590.7689 -1590.7689 -59.140276 70.603755 98.140786 -346.16537 -1590.7689 0 765900 -1590.7694 -1590.7694 0.81918357 -19.545925 -8.9421761 30.945652 -1590.7694 0 766000 -1590.7694 -1590.7694 5.6518444 -27.815581 -26.651434 71.422548 -1590.7694 0 766100 -1590.7694 -1590.7694 -2.5436676 -0.10665785 -1.1928518 -6.3314933 -1590.7694 0 766200 -1590.7694 -1590.7694 0.095134148 0.45234666 -0.0019736592 -0.16497056 -1590.7694 0 766300 -1590.7694 -1590.7694 0.0079132389 -0.1336152 0.35975645 -0.20240154 -1590.7694 0 766400 -1590.7694 -1590.7694 -0.12730041 0.1730898 -0.19220019 -0.36279083 -1590.7694 0 766500 -1590.7694 -1590.7694 0.032332881 0.034443518 0.028381448 0.034173677 -1590.7694 0 766600 -1590.7694 -1590.7694 0.00060306961 0.0019861796 -0.0049900324 0.0048130617 -1590.7694 0 766640 -1590.7694 -1590.7694 2.8679869e-06 5.1310329e-05 7.7834359e-05 -0.00012054073 -1590.7694 0 Loop time of 3.44938 on 1 procs for 919 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 = -1590.74153862 -1590.76937346 -1590.76937346 Force two-norm initial, final = 8.67447 3.91371e-07 Force max component initial, final = 7.77265 1.38515e-07 Final line search alpha, max atom move = 1 1.38515e-07 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5414 | 2.5414 | 2.5414 | 0.0 | 73.68 Neigh | 0.49513 | 0.49513 | 0.49513 | 0.0 | 14.35 Comm | 0.12296 | 0.12296 | 0.12296 | 0.0 | 3.56 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.014694 | 0.014694 | 0.014694 | 0.0 | 0.43 Other | | 0.2749 | | | 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: 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 = 219 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766640 -1589.8026 -1589.8026 4194.537 1735.8166 -979.9951 11827.79 -1589.8026 0 766700 -1589.8803 -1589.8803 -43.186275 -56.66662 -123.56353 50.671327 -1589.8803 0 766800 -1589.882 -1589.882 59.188023 112.37633 75.001306 -9.8135726 -1589.882 0 766900 -1589.8821 -1589.8821 0.32404692 2.586971 -1.4283297 -0.18650053 -1589.8821 0 767000 -1589.8821 -1589.8821 -1.0372367 2.527569 -0.68954105 -4.9497379 -1589.8821 0 767100 -1589.8821 -1589.8821 0.22851842 1.0046402 -0.87529987 0.55621497 -1589.8821 0 767200 -1589.8821 -1589.8821 -0.75355926 -0.14129283 -0.72720869 -1.3921763 -1589.8821 0 767300 -1589.8821 -1589.8821 -0.23713221 -0.13869217 -0.56548942 -0.0072150375 -1589.8821 0 767400 -1589.8821 -1589.8821 -0.48491989 -0.42269175 -0.44889148 -0.58317644 -1589.8821 0 767475 -1589.8821 -1589.8821 -0.088911452 -0.30877206 0.22119564 -0.17915794 -1589.8821 0 Loop time of 3.88194 on 1 procs for 835 steps with 116 atoms 40.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.80259521 -1589.88209837 -1589.88209837 Force two-norm initial, final = 14.3626 0.000486942 Force max component initial, final = 13.5953 0.000355066 Final line search alpha, max atom move = 1 0.000355066 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6932 | 2.6932 | 2.6932 | 0.0 | 69.38 Neigh | 0.6903 | 0.6903 | 0.6903 | 0.0 | 17.78 Comm | 0.13688 | 0.13688 | 0.13688 | 0.0 | 3.53 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.02 Other | | 0.3604 | | | 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: 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 = 258 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 : 767475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767475 -1588.6629 -1588.6629 5280.0635 1032.0035 -520.4859 15328.673 -1588.6629 0 767500 -1588.7777 -1588.7777 233.95301 172.11886 276.86727 252.8729 -1588.7777 0 767600 -1588.7887 -1588.7887 271.78156 479.35382 -670.852 1006.8429 -1588.7887 0 767700 -1588.7892 -1588.7892 -15.047477 -5.2199824 -35.184682 -4.7377652 -1588.7892 0 767800 -1588.7892 -1588.7892 -5.6686519 -6.000932 -1.2470337 -9.75799 -1588.7892 0 767900 -1588.7892 -1588.7892 0.54224296 -4.9453382 12.399262 -5.8271947 -1588.7892 0 768000 -1588.7892 -1588.7892 1.6768639 2.9977128 -0.2639353 2.2968141 -1588.7892 0 768100 -1588.7892 -1588.7892 0.1682193 -0.11924277 0.29430617 0.32959451 -1588.7892 0 768189 -1588.7892 -1588.7892 0.014748558 -0.1444829 0.096309476 0.0924191 -1588.7892 0 Loop time of 2.64771 on 1 procs for 714 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 = -1588.6628785 -1588.78920266 -1588.78920266 Force two-norm initial, final = 18.4096 0.000267084 Force max component initial, final = 17.6261 0.000166237 Final line search alpha, max atom move = 1 0.000166237 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8686 | 1.8686 | 1.8686 | 0.0 | 70.58 Neigh | 0.44538 | 0.44538 | 0.44538 | 0.0 | 16.82 Comm | 0.081717 | 0.081717 | 0.081717 | 0.0 | 3.09 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.03 Other | | 0.251 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 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 : 768189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768189 -1587.4814 -1587.4814 5679.4285 360.97041 -125.48299 16802.798 -1587.4814 0 768200 -1587.6013 -1587.6013 -618.02508 -669.68303 -894.73563 -289.65659 -1587.6013 0 768300 -1587.6285 -1587.6285 -346.27968 -494.84905 -722.22241 178.23243 -1587.6285 0 768400 -1587.6291 -1587.6291 43.124105 -73.905824 156.03829 47.239846 -1587.6291 0 768500 -1587.6292 -1587.6292 -5.5445485 6.3891401 -1.1708237 -21.851962 -1587.6292 0 768600 -1587.6292 -1587.6292 2.5585911 1.7898311 5.2248041 0.66113815 -1587.6292 0 768700 -1587.6292 -1587.6292 0.027564997 0.12167494 0.21756881 -0.25654876 -1587.6292 0 768800 -1587.6292 -1587.6292 0.26937339 -0.17148588 0.48437976 0.49522628 -1587.6292 0 768900 -1587.6292 -1587.6292 0.0020255654 0.02339266 -0.060654691 0.043338727 -1587.6292 0 769000 -1587.6292 -1587.6292 0.0062156694 -0.0064544182 0.010517715 0.014583712 -1587.6292 0 769030 -1587.6292 -1587.6292 -0.008958222 -0.012329826 -0.015467314 0.00092247389 -1587.6292 0 Loop time of 3.54712 on 1 procs for 841 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 = -1587.48142996 -1587.62918378 -1587.62918378 Force two-norm initial, final = 20.1283 2.29466e-05 Force max component initial, final = 19.3307 1.78032e-05 Final line search alpha, max atom move = 1 1.78032e-05 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3595 | 2.3595 | 2.3595 | 0.0 | 66.52 Neigh | 0.65778 | 0.65778 | 0.65778 | 0.0 | 18.54 Comm | 0.17416 | 0.17416 | 0.17416 | 0.0 | 4.91 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.03 Other | | 0.3544 | | | 9.99 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 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 : 769030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769030 -1586.3584 -1586.3584 5584.9871 -146.03653 94.500421 16806.497 -1586.3584 0 769100 -1586.5014 -1586.5014 31.598227 -41.320638 -1384.7286 1520.8439 -1586.5014 0 769200 -1586.5031 -1586.5031 -32.899248 -69.391825 8.5218562 -37.827776 -1586.5031 0 769300 -1586.5031 -1586.5031 -2.87943 -0.22030066 -3.8780653 -4.5399242 -1586.5031 0 769400 -1586.5032 -1586.5032 -1.116424 -1.8568523 -0.98189055 -0.51052905 -1586.5032 0 769447 -1586.5032 -1586.5032 -0.1786907 -0.15926369 -0.19336153 -0.18344687 -1586.5032 0 Loop time of 2.32111 on 1 procs for 417 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 = -1586.35839302 -1586.50315236 -1586.50315236 Force two-norm initial, final = 20.1175 0.000579642 Force max component initial, final = 19.3455 0.000222685 Final line search alpha, max atom move = 1 0.000222685 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3507 | 1.3507 | 1.3507 | 0.0 | 58.19 Neigh | 0.61403 | 0.61403 | 0.61403 | 0.0 | 26.45 Comm | 0.12397 | 0.12397 | 0.12397 | 0.0 | 5.34 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.02 Other | | 0.2317 | | | 9.98 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 225 Dangerous builds = 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 : 769447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769447 -1585.3414 -1585.3414 5178.9243 -482.53959 205.17964 15814.133 -1585.3414 0 769500 -1585.464 -1585.464 -431.5068 233.45873 -968.55545 -559.42367 -1585.464 0 769600 -1585.4684 -1585.4684 23.675302 62.403078 -24.436137 33.058966 -1585.4684 0 769700 -1585.4684 -1585.4684 -7.8118821 -1.210475 0.45862228 -22.683794 -1585.4684 0 769800 -1585.4684 -1585.4684 1.6399801 0.96156317 6.8240773 -2.8657001 -1585.4684 0 769900 -1585.4684 -1585.4684 -0.13459579 -0.033029299 -0.043261408 -0.32749666 -1585.4684 0 770000 -1585.4684 -1585.4684 0.057539938 0.03939692 0.031377863 0.10184503 -1585.4684 0 770070 -1585.4684 -1585.4684 0.00027294859 -0.0047773439 0.0043889441 0.0012072456 -1585.4684 0 Loop time of 2.39656 on 1 procs for 623 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 = -1585.34135406 -1585.46839058 -1585.46839058 Force two-norm initial, final = 18.9258 1.52817e-05 Force max component initial, final = 18.2134 5.50567e-06 Final line search alpha, max atom move = 1 5.50567e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5799 | 1.5799 | 1.5799 | 0.0 | 65.92 Neigh | 0.50003 | 0.50003 | 0.50003 | 0.0 | 20.86 Comm | 0.08392 | 0.08392 | 0.08392 | 0.0 | 3.50 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.03 Other | | 0.2319 | | | 9.68 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: 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 = 216 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 : 770070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770070 -1585.2212 -1585.2212 1119.7308 266.25255 -368.97968 3461.9195 -1585.2212 0 770100 -1585.2274 -1585.2274 17.553137 7.8477201 65.516358 -20.704668 -1585.2274 0 770200 -1585.2279 -1585.2279 -3.4637491 62.662715 -51.436293 -21.617669 -1585.2279 0 770300 -1585.2279 -1585.2279 -13.259034 -1.4687908 -26.001039 -12.30727 -1585.2279 0 770400 -1585.2279 -1585.2279 -0.021922793 0.077750666 -0.16425492 0.020735871 -1585.2279 0 770411 -1585.2279 -1585.2279 0.10557102 0.11902088 0.32170617 -0.124014 -1585.2279 0 Loop time of 1.46267 on 1 procs for 341 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 = -1585.22117302 -1585.22788312 -1585.22788312 Force two-norm initial, final = 4.17243 0.000482214 Force max component initial, final = 3.98932 0.00037077 Final line search alpha, max atom move = 1 0.00037077 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99113 | 0.99113 | 0.99113 | 0.0 | 67.76 Neigh | 0.2335 | 0.2335 | 0.2335 | 0.0 | 15.96 Comm | 0.044834 | 0.044834 | 0.044834 | 0.0 | 3.07 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.03 Other | | 0.1927 | | | 13.18 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: 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 = 110 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 : 770411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770411 -1584.2106 -1584.2106 4690.5776 -538.71817 173.16501 14437.286 -1584.2106 0 770500 -1584.3135 -1584.3135 0.32983724 -96.437471 -246.05216 343.47914 -1584.3135 0 770600 -1584.3144 -1584.3144 -80.746304 -21.306018 -26.045273 -194.88762 -1584.3144 0 770700 -1584.3144 -1584.3144 41.22778 19.410107 83.121022 21.152213 -1584.3144 0 770800 -1584.3144 -1584.3144 -1.2471789 -3.3090015 -0.8170966 0.3845613 -1584.3144 0 770900 -1584.3144 -1584.3144 0.40846765 0.89528932 -0.48767814 0.81779178 -1584.3144 0 771000 -1584.3144 -1584.3144 0.2503648 0.30775958 0.66036002 -0.21702521 -1584.3144 0 771100 -1584.3144 -1584.3144 0.14728308 -0.22763902 0.19728847 0.47219978 -1584.3144 0 771200 -1584.3144 -1584.3144 -0.0016500448 -0.0062538626 0.007401098 -0.00609737 -1584.3144 0 771241 -1584.3144 -1584.3144 0.0064514719 0.003477958 0.0070420169 0.0088344408 -1584.3144 0 Loop time of 3.77292 on 1 procs for 830 steps with 116 atoms 41.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1584.21055285 -1584.31443609 -1584.31443609 Force two-norm initial, final = 17.2628 1.49441e-05 Force max component initial, final = 16.6389 1.01815e-05 Final line search alpha, max atom move = 1 1.01815e-05 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6376 | 2.6376 | 2.6376 | 0.0 | 69.91 Neigh | 0.57788 | 0.57788 | 0.57788 | 0.0 | 15.32 Comm | 0.21442 | 0.21442 | 0.21442 | 0.0 | 5.68 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.03 Other | | 0.3418 | | | 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: 59460 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59460 Ave neighs/atom = 512.586 Neighbor list builds = 258 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 : 771241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771241 -1583.4587 -1583.4587 3908.4453 -780.06939 171.21631 12334.189 -1583.4587 0 771300 -1583.5337 -1583.5337 -857.27345 -661.18265 -879.30752 -1031.3302 -1583.5337 0 771400 -1583.5359 -1583.5359 -3.2469809 17.883621 -44.076684 16.45212 -1583.5359 0 771500 -1583.536 -1583.536 -31.978147 -62.411424 5.6660245 -39.189041 -1583.536 0 771600 -1583.536 -1583.536 2.2060518 4.5826059 2.4763986 -0.44084897 -1583.536 0 771700 -1583.536 -1583.536 0.42459677 -1.7688861 4.2034539 -1.1607775 -1583.536 0 771800 -1583.536 -1583.536 0.14297301 0.22351247 0.11335131 0.09205524 -1583.536 0 771859 -1583.536 -1583.536 -0.11141588 -0.048281434 -0.12392289 -0.16204333 -1583.536 0 Loop time of 2.56701 on 1 procs for 618 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 = -1583.45873451 -1583.53598085 -1583.53598085 Force two-norm initial, final = 14.7689 0.000307571 Force max component initial, final = 14.2223 0.000186848 Final line search alpha, max atom move = 1 0.000186848 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7277 | 1.7277 | 1.7277 | 0.0 | 67.30 Neigh | 0.56023 | 0.56023 | 0.56023 | 0.0 | 21.82 Comm | 0.11974 | 0.11974 | 0.11974 | 0.0 | 4.66 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.03 Other | | 0.1585 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 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 : 771859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771859 -1582.8365 -1582.8365 3229.3955 -762.97749 148.51598 10302.648 -1582.8365 0 771900 -1582.8881 -1582.8881 -96.550133 -70.694781 -353.83987 134.88425 -1582.8881 0 772000 -1582.8909 -1582.8909 0.17638783 -42.71422 15.221467 28.021917 -1582.8909 0 772100 -1582.891 -1582.891 -9.3378218 -15.828121 1.0651663 -13.250511 -1582.891 0 772200 -1582.891 -1582.891 -4.3002753 -6.0890615 -0.59205435 -6.2197101 -1582.891 0 772300 -1582.891 -1582.891 -0.51998917 -1.3256236 1.3919784 -1.6263223 -1582.891 0 772400 -1582.891 -1582.891 0.056035268 -0.44585263 0.59881403 0.0151444 -1582.891 0 772500 -1582.891 -1582.891 0.09588775 -0.0013760312 0.1017651 0.18727418 -1582.891 0 772600 -1582.891 -1582.891 0.37023038 -0.084861421 0.28526709 0.91028548 -1582.891 0 772700 -1582.891 -1582.891 0.0014781771 0.027589159 0.023473064 -0.046627692 -1582.891 0 772708 -1582.891 -1582.891 0.011459753 0.017625254 0.010612463 0.0061415407 -1582.891 0 Loop time of 3.0398 on 1 procs for 849 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 = -1582.83650825 -1582.89102555 -1582.89102555 Force two-norm initial, final = 12.3412 3.47287e-05 Force max component initial, final = 11.8851 2.03411e-05 Final line search alpha, max atom move = 1 2.03411e-05 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0628 | 2.0628 | 2.0628 | 0.0 | 67.86 Neigh | 0.62044 | 0.62044 | 0.62044 | 0.0 | 20.41 Comm | 0.12787 | 0.12787 | 0.12787 | 0.0 | 4.21 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.03 Other | | 0.2276 | | | 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: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 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 : 772708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772708 -1582.3384 -1582.3384 2561.7423 -686.47653 108.77445 8262.929 -1582.3384 0 772800 -1582.3737 -1582.3737 241.26529 545.17972 425.16768 -246.55153 -1582.3737 0 772900 -1582.3741 -1582.3741 -6.4698412 -16.732894 -4.1545289 1.4778994 -1582.3741 0 773000 -1582.3741 -1582.3741 -3.9174501 -9.3117172 -23.299185 20.858552 -1582.3741 0 773100 -1582.3741 -1582.3741 -1.2258371 -1.3513445 -0.20722707 -2.1189396 -1582.3741 0 773186 -1582.3741 -1582.3741 0.19043977 0.21477547 0.17856022 0.1779836 -1582.3741 0 Loop time of 2.06518 on 1 procs for 478 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 = -1582.33844473 -1582.37406418 -1582.37406418 Force two-norm initial, final = 9.90322 0.00064075 Force max component initial, final = 9.53575 0.000247944 Final line search alpha, max atom move = 1 0.000247944 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4375 | 1.4375 | 1.4375 | 0.0 | 69.61 Neigh | 0.43058 | 0.43058 | 0.43058 | 0.0 | 20.85 Comm | 0.045936 | 0.045936 | 0.045936 | 0.0 | 2.22 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.03 Other | | 0.1505 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 773186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773186 -1581.9594 -1581.9594 1888.7848 -651.4161 71.676393 6246.0942 -1581.9594 0 773200 -1581.9761 -1581.9761 -357.40424 -41.420743 -932.31234 -98.479623 -1581.9761 0 773300 -1581.98 -1581.98 25.078698 25.863854 36.516359 12.855881 -1581.98 0 773400 -1581.9801 -1581.9801 33.210457 35.381565 30.532379 33.717426 -1581.9801 0 773500 -1581.9801 -1581.9801 -0.55928292 2.7245304 -0.72639324 -3.6759859 -1581.9801 0 773600 -1581.9801 -1581.9801 1.6346304 2.8091752 0.47323351 1.6214824 -1581.9801 0 773700 -1581.9801 -1581.9801 -1.2132374 -1.9712195 -0.79308997 -0.8754027 -1581.9801 0 773800 -1581.9801 -1581.9801 0.23130544 0.44199538 -0.17226751 0.42418845 -1581.9801 0 773900 -1581.9801 -1581.9801 0.02163478 -0.12034033 0.0063393089 0.17890536 -1581.9801 0 774000 -1581.9801 -1581.9801 0.12102056 -0.010892587 0.14393042 0.23002385 -1581.9801 0 774100 -1581.9801 -1581.9801 -3.6109003e-05 -4.7205878e-05 -4.7538998e-05 -1.3582134e-05 -1581.9801 0 774200 -1581.9801 -1581.9801 -2.7424058e-06 -2.9201311e-06 -2.4089298e-06 -2.8981566e-06 -1581.9801 0 774267 -1581.9801 -1581.9801 1.145228e-07 -1.2739649e-06 1.1160459e-06 5.0148743e-07 -1581.9801 0 Loop time of 3.90655 on 1 procs for 1081 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 = -1581.95936438 -1581.98014039 -1581.98014039 Force two-norm initial, final = 7.50197 2.05309e-09 Force max component initial, final = 7.2105 1.47105e-09 Final line search alpha, max atom move = 1 1.47105e-09 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8678 | 2.8678 | 2.8678 | 0.0 | 73.41 Neigh | 0.45987 | 0.45987 | 0.45987 | 0.0 | 11.77 Comm | 0.23699 | 0.23699 | 0.23699 | 0.0 | 6.07 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.03 Other | | 0.3405 | | | 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: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 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 : 774267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774267 -1581.6936 -1581.6936 1369.4088 -400.1126 83.535661 4424.8033 -1581.6936 0 774300 -1581.7032 -1581.7032 111.32965 72.149704 110.87001 150.96923 -1581.7032 0 774400 -1581.704 -1581.704 -17.683612 -8.9791773 -17.853107 -26.218551 -1581.704 0 774500 -1581.7041 -1581.7041 -0.53355071 3.3162783 0.42910961 -5.3460401 -1581.7041 0 774600 -1581.7041 -1581.7041 -8.3254225 -0.21746794 -16.649458 -8.1093416 -1581.7041 0 774700 -1581.7041 -1581.7041 0.42359482 -0.03247266 0.9475175 0.35573961 -1581.7041 0 774800 -1581.7041 -1581.7041 -0.04808852 -0.061613375 -0.047155725 -0.035496462 -1581.7041 0 774900 -1581.7041 -1581.7041 -1.2275151e-05 -3.3312575e-05 2.1549673e-05 -2.5062552e-05 -1581.7041 0 775000 -1581.7041 -1581.7041 -2.1711351e-06 -8.3136508e-06 3.0609976e-06 -1.2607521e-06 -1581.7041 0 775100 -1581.7041 -1581.7041 2.5659548e-07 4.0989449e-07 5.7663362e-07 -2.1674168e-07 -1581.7041 0 775200 -1581.7041 -1581.7041 5.7139988e-09 1.3250232e-08 -2.081966e-08 2.4711424e-08 -1581.7041 0 775251 -1581.7041 -1581.7041 8.2019932e-09 5.9167403e-08 2.9676763e-08 -6.4238187e-08 -1581.7041 0 Loop time of 3.46392 on 1 procs for 984 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 = -1581.69362088 -1581.7040526 -1581.7040526 Force two-norm initial, final = 5.30399 1.0939e-10 Force max component initial, final = 5.10921 7.41745e-11 Final line search alpha, max atom move = 1 7.41745e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5604 | 2.5604 | 2.5604 | 0.0 | 73.92 Neigh | 0.31588 | 0.31588 | 0.31588 | 0.0 | 9.12 Comm | 0.15443 | 0.15443 | 0.15443 | 0.0 | 4.46 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.03 Other | | 0.4319 | | | 12.47 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 775251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775251 -1581.5376 -1581.5376 821.18403 -202.47671 74.867974 2591.1608 -1581.5376 0 775300 -1581.5411 -1581.5411 -51.017484 -127.04634 56.334216 -82.340327 -1581.5411 0 775400 -1581.5412 -1581.5412 0.18325413 1.0610825 -1.0995563 0.58823621 -1581.5412 0 775500 -1581.5412 -1581.5412 -0.88487928 -0.43870084 -1.1495196 -1.0664174 -1581.5412 0 775600 -1581.5412 -1581.5412 0.89622128 -2.3636013 4.5657674 0.48649772 -1581.5412 0 775700 -1581.5412 -1581.5412 0.0044251656 0.0032280306 0.003625567 0.0064218993 -1581.5412 0 775800 -1581.5412 -1581.5412 3.3447405e-06 1.3006145e-05 -1.1292038e-05 8.3201145e-06 -1581.5412 0 775900 -1581.5412 -1581.5412 7.2756487e-09 1.3043959e-07 1.915217e-08 -1.2776481e-07 -1581.5412 0 775987 -1581.5412 -1581.5412 -3.29743e-08 -3.0658316e-08 -1.8266624e-08 -4.9997961e-08 -1581.5412 0 Loop time of 2.69263 on 1 procs for 736 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 = -1581.53759254 -1581.54122724 -1581.54122724 Force two-norm initial, final = 3.10337 7.87075e-11 Force max component initial, final = 2.99247 5.77417e-11 Final line search alpha, max atom move = 1 5.77417e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2124 | 2.2124 | 2.2124 | 0.0 | 82.17 Neigh | 0.22297 | 0.22297 | 0.22297 | 0.0 | 8.28 Comm | 0.056933 | 0.056933 | 0.056933 | 0.0 | 2.11 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.03 Other | | 0.1993 | | | 7.40 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775987 -1581.4899 -1581.4899 237.25241 -75.372805 1.1470253 785.98301 -1581.4899 0 776000 -1581.4902 -1581.4902 32.83738 25.675336 34.491225 38.345578 -1581.4902 0 776100 -1581.4903 -1581.4903 17.631496 48.281654 -11.330642 15.943474 -1581.4903 0 776200 -1581.4903 -1581.4903 0.27911486 0.18078749 0.2752973 0.38125979 -1581.4903 0 776300 -1581.4903 -1581.4903 -0.33280521 -0.25329867 -0.55235265 -0.19276431 -1581.4903 0 776400 -1581.4903 -1581.4903 -0.068359745 -0.17388626 0.18303885 -0.21423182 -1581.4903 0 776500 -1581.4903 -1581.4903 -0.017804903 -0.064951617 0.014240928 -0.0027040199 -1581.4903 0 776540 -1581.4903 -1581.4903 0.01489785 0.0061582019 0.02757455 0.010960798 -1581.4903 0 Loop time of 2.37108 on 1 procs for 553 steps with 116 atoms 40.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.48990877 -1581.49026159 -1581.49026159 Force two-norm initial, final = 0.943575 3.54742e-05 Force max component initial, final = 0.907808 3.18495e-05 Final line search alpha, max atom move = 1 3.18495e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.651 | 1.651 | 1.651 | 0.0 | 69.63 Neigh | 0.41541 | 0.41541 | 0.41541 | 0.0 | 17.52 Comm | 0.12797 | 0.12797 | 0.12797 | 0.0 | 5.40 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.03 Other | | 0.1759 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 776540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776540 -1581.55 -1581.55 -229.87141 170.44132 11.62395 -871.67951 -1581.55 0 776600 -1581.5505 -1581.5505 9.8582467 6.0656408 9.2343618 14.274738 -1581.5505 0 776700 -1581.5505 -1581.5505 1.0820811 1.2194792 3.7056362 -1.6788721 -1581.5505 0 776800 -1581.5505 -1581.5505 0.24865931 0.32737602 0.74524487 -0.32664297 -1581.5505 0 776900 -1581.5505 -1581.5505 -0.37301226 -0.58426958 -0.20152772 -0.33323948 -1581.5505 0 776985 -1581.5505 -1581.5505 -0.019572582 0.037841584 -0.024181522 -0.072377808 -1581.5505 0 Loop time of 1.60403 on 1 procs for 445 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 = -1581.5500155 -1581.55046844 -1581.55046844 Force two-norm initial, final = 1.06188 0.000114335 Force max component initial, final = 1.00682 8.35991e-05 Final line search alpha, max atom move = 1 8.35991e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1713 | 1.1713 | 1.1713 | 0.0 | 73.02 Neigh | 0.22711 | 0.22711 | 0.22711 | 0.0 | 14.16 Comm | 0.060887 | 0.060887 | 0.060887 | 0.0 | 3.80 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.03 Other | | 0.1442 | | | 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776985 -1581.7177 -1581.7177 -817.35857 229.38142 -72.870809 -2608.5863 -1581.7177 0 777000 -1581.7208 -1581.7208 84.976157 -114.66263 -426.24309 795.8342 -1581.7208 0 777100 -1581.7215 -1581.7215 -50.845928 -42.511828 22.846966 -132.87292 -1581.7215 0 777200 -1581.7216 -1581.7216 0.021312911 -2.6793984 0.79201425 1.9513229 -1581.7216 0 777300 -1581.7216 -1581.7216 -1.8573315 -1.6111928 -3.5734299 -0.38737177 -1581.7216 0 777400 -1581.7216 -1581.7216 -0.22842757 0.41909092 -0.81134551 -0.29302812 -1581.7216 0 777500 -1581.7216 -1581.7216 -0.12164754 -0.013641532 0.43398819 -0.78528928 -1581.7216 0 777600 -1581.7216 -1581.7216 0.090484054 -0.047850509 0.23443708 0.084865591 -1581.7216 0 777700 -1581.7216 -1581.7216 -0.0026684944 -0.011159809 -0.0050631071 0.0082174333 -1581.7216 0 777800 -1581.7216 -1581.7216 -0.00092763617 -0.0089322936 0.0032663955 0.0028829896 -1581.7216 0 777900 -1581.7216 -1581.7216 -4.5065757e-07 -3.8156213e-06 -7.4999094e-07 3.2136395e-06 -1581.7216 0 777918 -1581.7216 -1581.7216 -1.0064734e-06 1.3974749e-06 -2.2713318e-06 -2.1455633e-06 -1581.7216 0 Loop time of 3.0428 on 1 procs for 933 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 = -1581.71766333 -1581.72155737 -1581.72155737 Force two-norm initial, final = 3.12633 3.96096e-09 Force max component initial, final = 3.01291 2.62312e-09 Final line search alpha, max atom move = 1 2.62312e-09 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2956 | 2.2956 | 2.2956 | 0.0 | 75.45 Neigh | 0.41417 | 0.41417 | 0.41417 | 0.0 | 13.61 Comm | 0.13783 | 0.13783 | 0.13783 | 0.0 | 4.53 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.03 Other | | 0.1939 | | | 6.37 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: 59424 ave 59424 max 59424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59424 Ave neighs/atom = 512.276 Neighbor list builds = 140 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777918 -1581.9956 -1581.9956 -1298.314 401.704 -56.436506 -4240.2094 -1581.9956 0 778000 -1582.0058 -1582.0058 50.041949 198.34005 -114.34738 66.133181 -1582.0058 0 778100 -1582.0061 -1582.0061 -2.7540052 -8.0921774 -4.8080426 4.6382045 -1582.0061 0 778200 -1582.0061 -1582.0061 -0.691845 -9.8643453 -0.055307187 7.8441175 -1582.0061 0 778300 -1582.0061 -1582.0061 -0.72808387 -0.70534342 -1.2858721 -0.19303609 -1582.0061 0 778400 -1582.0061 -1582.0061 -0.19454378 -0.24727128 -0.43791576 0.10155571 -1582.0061 0 778500 -1582.0061 -1582.0061 -0.25333921 -0.88776471 0.64132175 -0.51357468 -1582.0061 0 778600 -1582.0061 -1582.0061 -0.21940642 -0.79572203 0.10819909 0.029303679 -1582.0061 0 778700 -1582.0061 -1582.0061 0.15929973 0.086681127 0.25281366 0.13840441 -1582.0061 0 778800 -1582.0061 -1582.0061 0.43142076 0.49878061 0.062499656 0.73298201 -1582.0061 0 778900 -1582.0061 -1582.0061 0.081819607 0.20574389 0.0098941168 0.02982081 -1582.0061 0 779000 -1582.0061 -1582.0061 -0.0026285165 0.10383974 0.076880614 -0.18860591 -1582.0061 0 779100 -1582.0061 -1582.0061 0.011886538 0.0080007478 0.016283025 0.011375843 -1582.0061 0 779200 -1582.0061 -1582.0061 1.6313969e-05 4.6538817e-05 -2.9627146e-05 3.2030237e-05 -1582.0061 0 779287 -1582.0061 -1582.0061 -4.7167559e-07 -7.3974885e-07 -1.8238793e-07 -4.9288999e-07 -1582.0061 0 Loop time of 4.51844 on 1 procs for 1369 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 = -1581.99556483 -1582.00608424 -1582.00608424 Force two-norm initial, final = 5.08461 1.05309e-09 Force max component initial, final = 4.89688 8.54149e-10 Final line search alpha, max atom move = 1 8.54149e-10 Iterations, force evaluations = 1369 2738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4317 | 3.4317 | 3.4317 | 0.0 | 75.95 Neigh | 0.46655 | 0.46655 | 0.46655 | 0.0 | 10.33 Comm | 0.15946 | 0.15946 | 0.15946 | 0.0 | 3.53 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Modify | 0.001519 | 0.001519 | 0.001519 | 0.0 | 0.03 Other | | 0.4589 | | | 10.16 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: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 Neighbor list builds = 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 : 779287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779287 -1582.3879 -1582.3879 -1832.8211 481.16375 -102.97007 -5876.6569 -1582.3879 0 779300 -1582.4043 -1582.4043 -244.88366 -232.29163 -188.80055 -313.5588 -1582.4043 0 779400 -1582.4084 -1582.4084 -210.94423 -339.32398 -212.29081 -81.217896 -1582.4084 0 779500 -1582.4084 -1582.4084 9.2839808 18.152906 -5.6992344 15.39827 -1582.4084 0 779600 -1582.4084 -1582.4084 6.3609009 11.78417 10.211607 -2.9130749 -1582.4084 0 779700 -1582.4084 -1582.4084 -1.0233027 -0.12426927 -1.1429877 -1.802651 -1582.4084 0 779800 -1582.4084 -1582.4084 0.23321875 0.19390794 0.4609515 0.044796822 -1582.4084 0 779855 -1582.4084 -1582.4084 0.094952713 0.12156563 0.16209551 0.001196993 -1582.4084 0 Loop time of 2.48554 on 1 procs for 568 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 = -1582.38789044 -1582.4084484 -1582.4084484 Force two-norm initial, final = 7.03947 0.000241088 Force max component initial, final = 6.78556 0.000187124 Final line search alpha, max atom move = 1 0.000187124 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7654 | 1.7654 | 1.7654 | 0.0 | 71.03 Neigh | 0.39369 | 0.39369 | 0.39369 | 0.0 | 15.84 Comm | 0.084683 | 0.084683 | 0.084683 | 0.0 | 3.41 Output | 0.0144 | 0.0144 | 0.0144 | 0.0 | 0.58 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.03 Other | | 0.2267 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59416 ave 59416 max 59416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59416 Ave neighs/atom = 512.207 Neighbor list builds = 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 : 779855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779855 -1582.8997 -1582.8997 -2322.0012 583.86212 -117.64444 -7432.2214 -1582.8997 0 779900 -1582.931 -1582.931 -430.07381 -1474.6928 -287.14891 471.62029 -1582.931 0 780000 -1582.9336 -1582.9336 2.6830954 12.452728 41.166514 -45.569955 -1582.9336 0 780100 -1582.9336 -1582.9336 0.2173979 0.67926581 -2.7744541 2.747382 -1582.9336 0 780200 -1582.9336 -1582.9336 -4.4900195 -5.7289595 2.7450507 -10.48615 -1582.9336 0 780300 -1582.9336 -1582.9336 0.57707658 0.97264498 1.5119459 -0.75336116 -1582.9336 0 780400 -1582.9336 -1582.9336 0.031678318 -0.20824958 0.21918791 0.084096616 -1582.9336 0 780500 -1582.9336 -1582.9336 -0.00016834783 0.00073793007 -0.00051527135 -0.00072770222 -1582.9336 0 780600 -1582.9336 -1582.9336 -1.4394207e-05 -0.00034579841 0.00019126986 0.00011134594 -1582.9336 0 780695 -1582.9336 -1582.9336 1.3087273e-08 7.6197861e-08 3.2062866e-08 -6.899891e-08 -1582.9336 0 Loop time of 3.53841 on 1 procs for 840 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 = -1582.89965964 -1582.93360201 -1582.93360201 Force two-norm initial, final = 8.90422 1.50565e-10 Force max component initial, final = 8.57958 8.79303e-11 Final line search alpha, max atom move = 1 8.79303e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5399 | 2.5399 | 2.5399 | 0.0 | 71.78 Neigh | 0.51306 | 0.51306 | 0.51306 | 0.0 | 14.50 Comm | 0.17478 | 0.17478 | 0.17478 | 0.0 | 4.94 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.03 Other | | 0.3096 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59416 ave 59416 max 59416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59416 Ave neighs/atom = 512.207 Neighbor list builds = 220 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780695 -1583.5371 -1583.5371 -2833.7546 622.92955 -147.14109 -8977.0523 -1583.5371 0 780700 -1583.5692 -1583.5692 -3919.6383 -2354.5961 -2614.2704 -6790.0485 -1583.5692 0 780800 -1583.5873 -1583.5873 -217.01889 -391.21664 -39.807005 -220.03302 -1583.5873 0 780900 -1583.5875 -1583.5875 -3.3170867 -5.7575164 -6.5766436 2.3828999 -1583.5875 0 781000 -1583.5875 -1583.5875 -16.730067 -24.620527 -14.743544 -10.826131 -1583.5875 0 781100 -1583.5875 -1583.5875 0.74938564 -1.0352022 -0.061907011 3.3452661 -1583.5875 0 781200 -1583.5875 -1583.5875 -0.10818502 0.86277671 -0.14988841 -1.0374434 -1583.5875 0 781300 -1583.5875 -1583.5875 0.0017457333 -0.027490605 -0.053751007 0.086478811 -1583.5875 0 781400 -1583.5875 -1583.5875 0.00053070203 0.0045525662 0.00023034313 -0.0031908032 -1583.5875 0 781500 -1583.5875 -1583.5875 6.6479806e-06 -8.6684067e-06 3.4069176e-05 -5.4568279e-06 -1583.5875 0 781600 -1583.5875 -1583.5875 -1.5628689e-07 1.3610781e-07 -4.0166667e-07 -2.0330179e-07 -1583.5875 0 781621 -1583.5875 -1583.5875 -9.5508828e-09 4.36275e-08 -3.3987588e-08 -3.829256e-08 -1583.5875 0 Loop time of 3.40848 on 1 procs for 926 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 = -1583.5370677 -1583.58750432 -1583.58750432 Force two-norm initial, final = 10.7507 8.39781e-11 Force max component initial, final = 10.3596 5.0325e-11 Final line search alpha, max atom move = 1 5.0325e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5617 | 2.5617 | 2.5617 | 0.0 | 75.16 Neigh | 0.36824 | 0.36824 | 0.36824 | 0.0 | 10.80 Comm | 0.14674 | 0.14674 | 0.14674 | 0.0 | 4.31 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.03 Other | | 0.3306 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 781621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781621 -1584.3042 -1584.3042 -3359.2548 583.50991 -150.37618 -10510.898 -1584.3042 0 781700 -1584.373 -1584.373 44.458522 127.08096 2.9081924 3.3864151 -1584.373 0 781800 -1584.3745 -1584.3745 2.3205893 9.6616305 -11.566032 8.8661693 -1584.3745 0 781900 -1584.3745 -1584.3745 1.1578311 -21.712154 -20.567965 45.753612 -1584.3745 0 782000 -1584.3745 -1584.3745 -5.7560763 -10.567731 4.0277062 -10.728204 -1584.3745 0 782100 -1584.3745 -1584.3745 0.36333197 -0.34653212 0.81388769 0.62264033 -1584.3745 0 782200 -1584.3745 -1584.3745 0.19797583 0.31398351 0.65473051 -0.37478654 -1584.3745 0 782300 -1584.3745 -1584.3745 0.091577485 0.18692063 -0.12459424 0.21240606 -1584.3745 0 782400 -1584.3745 -1584.3745 0.12711816 0.0032704622 0.42365096 -0.045566938 -1584.3745 0 782500 -1584.3745 -1584.3745 0.016237762 0.029208953 0.00036167195 0.019142662 -1584.3745 0 782557 -1584.3745 -1584.3745 0.021755793 0.031220291 0.007851149 0.026195938 -1584.3745 0 Loop time of 3.90611 on 1 procs for 936 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 = -1584.30421751 -1584.37448437 -1584.37448437 Force two-norm initial, final = 12.5763 5.26023e-05 Force max component initial, final = 12.125 3.59964e-05 Final line search alpha, max atom move = 1 3.59964e-05 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.625 | 2.625 | 2.625 | 0.0 | 67.20 Neigh | 0.7275 | 0.7275 | 0.7275 | 0.0 | 18.62 Comm | 0.17918 | 0.17918 | 0.17918 | 0.0 | 4.59 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.03 Other | | 0.3732 | | | 9.55 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: 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 = 251 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 : 782557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782557 -1585.2034 -1585.2034 -3841.6337 464.09141 -106.20622 -11882.786 -1585.2034 0 782600 -1585.2891 -1585.2891 244.49752 1306.7801 91.670981 -664.95851 -1585.2891 0 782700 -1585.2955 -1585.2955 88.632545 27.880535 273.59698 -35.579879 -1585.2955 0 782800 -1585.2955 -1585.2955 67.783722 88.555387 66.850428 47.94535 -1585.2955 0 782900 -1585.2955 -1585.2955 -1.9410267 -4.1146599 -1.7435255 0.03510537 -1585.2955 0 783000 -1585.2955 -1585.2955 2.6622738 1.6616872 3.6096785 2.7154559 -1585.2955 0 783100 -1585.2955 -1585.2955 0.21593245 0.45224949 -0.20423461 0.39978247 -1585.2955 0 783200 -1585.2955 -1585.2955 0.11330182 0.099833558 0.14125125 0.098820663 -1585.2955 0 783300 -1585.2955 -1585.2955 -0.024152676 -0.014122316 -0.038780667 -0.019555044 -1585.2955 0 783400 -1585.2955 -1585.2955 -6.7010514e-05 -6.4319135e-05 -4.9707724e-05 -8.7004682e-05 -1585.2955 0 783500 -1585.2955 -1585.2955 -2.3998158e-06 2.865503e-07 -6.1089547e-07 -6.8751022e-06 -1585.2955 0 783504 -1585.2955 -1585.2955 -3.4112759e-06 -4.5653178e-06 -1.8390234e-06 -3.8294864e-06 -1585.2955 0 Loop time of 3.27823 on 1 procs for 947 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 = -1585.20339229 -1585.29553786 -1585.29553786 Force two-norm initial, final = 14.2113 7.2511e-09 Force max component initial, final = 13.7014 5.26092e-09 Final line search alpha, max atom move = 1 5.26092e-09 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4341 | 2.4341 | 2.4341 | 0.0 | 74.25 Neigh | 0.41365 | 0.41365 | 0.41365 | 0.0 | 12.62 Comm | 0.15008 | 0.15008 | 0.15008 | 0.0 | 4.58 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.03 Other | | 0.2791 | | | 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: 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 = 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 : 783504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783504 -1586.2308 -1586.2308 -4233.4189 353.04447 -25.640264 -13027.661 -1586.2308 0 783600 -1586.344 -1586.344 -50.903811 -475.63733 143.47892 179.44698 -1586.344 0 783700 -1586.3445 -1586.3445 -3.3901783 -5.1123145 -1.663548 -3.3946725 -1586.3445 0 783800 -1586.3445 -1586.3445 0.32306846 -4.4422296 4.1213738 1.2900612 -1586.3445 0 783900 -1586.3445 -1586.3445 -4.4018922 -14.29068 -9.4695139 10.554518 -1586.3445 0 784000 -1586.3445 -1586.3445 0.020038813 -0.28802073 0.1343622 0.21377497 -1586.3445 0 784100 -1586.3445 -1586.3445 0.080285564 1.4081862 -0.8323293 -0.33500019 -1586.3445 0 784200 -1586.3445 -1586.3445 -0.0046817543 0.81897425 -0.93894942 0.10592991 -1586.3445 0 784300 -1586.3445 -1586.3445 -0.022873678 -0.0079639717 -0.053464357 -0.0071927052 -1586.3445 0 784400 -1586.3445 -1586.3445 -0.0002075057 -0.00012209424 -0.00027816697 -0.00022225588 -1586.3445 0 784500 -1586.3445 -1586.3445 2.8381246e-06 2.156048e-06 -5.9080901e-06 1.2266416e-05 -1586.3445 0 784600 -1586.3445 -1586.3445 1.016686e-07 1.2420732e-06 -8.8828488e-07 -4.8782473e-08 -1586.3445 0 784649 -1586.3445 -1586.3445 -1.5039281e-07 -6.9167233e-08 -3.3044864e-07 -5.1562567e-08 -1586.3445 0 Loop time of 4.22148 on 1 procs for 1145 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 = -1586.2308169 -1586.34449423 -1586.34449423 Force two-norm initial, final = 15.5821 3.98068e-10 Force max component initial, final = 15.0137 3.80639e-10 Final line search alpha, max atom move = 1 3.80639e-10 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2429 | 3.2429 | 3.2429 | 0.0 | 76.82 Neigh | 0.43789 | 0.43789 | 0.43789 | 0.0 | 10.37 Comm | 0.13578 | 0.13578 | 0.13578 | 0.0 | 3.22 Output | 0.034224 | 0.034224 | 0.034224 | 0.0 | 0.81 Modify | 0.0012355 | 0.0012355 | 0.0012355 | 0.0 | 0.03 Other | | 0.3694 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 784649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784649 -1587.3658 -1587.3658 -4598.2286 68.772229 74.245203 -13937.703 -1587.3658 0 784700 -1587.4902 -1587.4902 703.81894 1069.5603 2711.7128 -1669.8164 -1587.4902 0 784800 -1587.4968 -1587.4968 -44.906215 2.6538702 39.18332 -176.55583 -1587.4968 0 784900 -1587.4969 -1587.4969 -6.5125333 -4.7080719 6.3601194 -21.189647 -1587.4969 0 785000 -1587.4969 -1587.4969 1.1640409 1.2195321 0.82613659 1.446454 -1587.4969 0 785100 -1587.4969 -1587.4969 -3.8969946 1.5176636 -12.030469 -1.1781786 -1587.4969 0 785200 -1587.4969 -1587.4969 -0.12823313 0.022877543 0.17082482 -0.57840174 -1587.4969 0 785300 -1587.4969 -1587.4969 -0.16417298 -0.8075754 0.12107983 0.19397663 -1587.4969 0 785400 -1587.4969 -1587.4969 -0.029387412 -0.044725708 -0.0089338389 -0.034502689 -1587.4969 0 785500 -1587.4969 -1587.4969 -0.0017441498 -0.0013934802 -0.0027311491 -0.0011078202 -1587.4969 0 785600 -1587.4969 -1587.4969 -3.0907204e-06 1.7554143e-06 -7.1100479e-06 -3.9175276e-06 -1587.4969 0 785700 -1587.4969 -1587.4969 -2.4366723e-08 -2.9235571e-08 -1.7255072e-08 -2.6609525e-08 -1587.4969 0 785753 -1587.4969 -1587.4969 8.0828031e-09 7.3566926e-09 -1.0783546e-07 1.2472718e-07 -1587.4969 0 Loop time of 4.01612 on 1 procs for 1104 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 = -1587.36584276 -1587.49694863 -1587.49694863 Force two-norm initial, final = 16.6643 2.10964e-10 Force max component initial, final = 16.0536 1.43671e-10 Final line search alpha, max atom move = 1 1.43671e-10 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0131 | 3.0131 | 3.0131 | 0.0 | 75.03 Neigh | 0.5439 | 0.5439 | 0.5439 | 0.0 | 13.54 Comm | 0.13847 | 0.13847 | 0.13847 | 0.0 | 3.45 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0011938 | 0.0011938 | 0.0011938 | 0.0 | 0.03 Other | | 0.3192 | | | 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: 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 = 277 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 : 785753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785753 -1588.5626 -1588.5626 -4748.306 -398.97561 191.28083 -14037.223 -1588.5626 0 785800 -1588.6931 -1588.6931 -1479.6513 -988.80895 -2033.4309 -1416.7142 -1588.6931 0 785900 -1588.6992 -1588.6992 -11.316227 -25.585208 25.150738 -33.514211 -1588.6992 0 786000 -1588.6996 -1588.6996 -21.094932 -44.41954 33.208553 -52.07381 -1588.6996 0 786100 -1588.6996 -1588.6996 1.0304477 0.043326083 1.4993125 1.5487046 -1588.6996 0 786200 -1588.6996 -1588.6996 0.36388126 -1.12107 0.08317893 2.1295349 -1588.6996 0 786300 -1588.6996 -1588.6996 0.15072325 0.12915101 -0.17628269 0.49930144 -1588.6996 0 786381 -1588.6996 -1588.6996 0.29476 0.28753616 0.20997767 0.38676619 -1588.6996 0 Loop time of 2.33571 on 1 procs for 628 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1588.56262983 -1588.69964153 -1588.69964153 Force two-norm initial, final = 16.808 0.000615141 Force max component initial, final = 16.1589 0.000445259 Final line search alpha, max atom move = 1 0.000445259 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.604 | 1.604 | 1.604 | 0.0 | 68.67 Neigh | 0.40471 | 0.40471 | 0.40471 | 0.0 | 17.33 Comm | 0.096676 | 0.096676 | 0.096676 | 0.0 | 4.14 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.03 Other | | 0.2295 | | | 9.83 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: 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 = 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 : 786381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786381 -1589.737 -1589.737 -4623.5604 -1003.665 450.86045 -13317.877 -1589.737 0 786400 -1589.8432 -1589.8432 -2380.7411 -3273.605 -1625.91 -2242.7082 -1589.8432 0 786500 -1589.8604 -1589.8604 -34.448945 -44.307274 -32.417246 -26.622315 -1589.8604 0 786600 -1589.8613 -1589.8613 -53.964847 -172.40784 6.6639941 3.8493028 -1589.8613 0 786700 -1589.8613 -1589.8613 11.725556 -30.436733 8.7723017 56.841098 -1589.8613 0 786800 -1589.8613 -1589.8613 -5.5533347 -11.103142 0.19984906 -5.7567113 -1589.8613 0 786900 -1589.8613 -1589.8613 0.8246026 0.68092639 0.73457097 1.0583104 -1589.8613 0 787000 -1589.8613 -1589.8613 -0.0012970652 0.037535421 -0.019514197 -0.02191242 -1589.8613 0 787012 -1589.8613 -1589.8613 -6.1184883e-05 0.00027605452 0.001836645 -0.0022962542 -1589.8613 0 Loop time of 2.75347 on 1 procs for 631 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 = -1589.73695058 -1589.86130391 -1589.86130391 Force two-norm initial, final = 15.9957 4.18185e-06 Force max component initial, final = 15.3221 2.64206e-06 Final line search alpha, max atom move = 1 2.64206e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7107 | 1.7107 | 1.7107 | 0.0 | 62.13 Neigh | 0.71864 | 0.71864 | 0.71864 | 0.0 | 26.10 Comm | 0.16484 | 0.16484 | 0.16484 | 0.0 | 5.99 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.03 Other | | 0.1584 | | | 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: 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 = 289 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 : 787012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787012 -1590.7611 -1590.7611 -3935.5578 -1599.6223 955.68336 -11162.734 -1590.7611 0 787100 -1590.8473 -1590.8473 -300.01645 -456.89673 -149.04772 -294.1049 -1590.8473 0 787200 -1590.8489 -1590.8489 4.2528302 7.4114636 7.1043785 -1.7573514 -1590.8489 0 787300 -1590.8489 -1590.8489 -1.8276112 -1.5148253 -2.9866323 -0.98137608 -1590.8489 0 787400 -1590.8489 -1590.8489 -6.9212943 -13.821669 -24.162089 17.219875 -1590.8489 0 787500 -1590.8489 -1590.8489 0.0827732 -0.17712677 0.071435242 0.35401113 -1590.8489 0 787600 -1590.8489 -1590.8489 0.0093585361 0.013277612 -0.0066970993 0.021495096 -1590.8489 0 787700 -1590.8489 -1590.8489 3.2900979e-05 4.6985934e-05 4.9949823e-05 1.7671805e-06 -1590.8489 0 787763 -1590.8489 -1590.8489 1.861713e-06 6.139774e-05 -6.6909987e-05 1.1097386e-05 -1590.8489 0 Loop time of 3.09854 on 1 procs for 751 steps with 116 atoms 46.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.76110528 -1590.8489358 -1590.8489358 Force two-norm initial, final = 13.549 1.05327e-07 Force max component initial, final = 12.8358 7.69019e-08 Final line search alpha, max atom move = 1 7.69019e-08 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1291 | 2.1291 | 2.1291 | 0.0 | 68.71 Neigh | 0.62479 | 0.62479 | 0.62479 | 0.0 | 20.16 Comm | 0.073309 | 0.073309 | 0.073309 | 0.0 | 2.37 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.03 Other | | 0.2704 | | | 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: 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 = 284 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787763 -1591.4741 -1591.4741 -2718.8105 -2184.8143 1577.6827 -7549.2999 -1591.4741 0 787800 -1591.511 -1591.511 756.76524 1206.6833 354.16037 709.45202 -1591.511 0 787900 -1591.5136 -1591.5136 23.214025 16.443655 -7.7528503 60.951269 -1591.5136 0 788000 -1591.5137 -1591.5137 -1.1712203 -11.018687 2.2048407 5.3001857 -1591.5137 0 788100 -1591.5137 -1591.5137 -24.714342 -21.698187 -48.375131 -4.0697068 -1591.5137 0 788200 -1591.5137 -1591.5137 1.9522588 0.88634538 6.7372451 -1.7668142 -1591.5137 0 788300 -1591.5137 -1591.5137 0.44119534 0.16759185 2.1251295 -0.96913533 -1591.5137 0 788400 -1591.5137 -1591.5137 -0.0052884395 0.0029234096 0.066996356 -0.085785084 -1591.5137 0 788500 -1591.5137 -1591.5137 0.018783591 0.037018693 0.012888698 0.0064433812 -1591.5137 0 788600 -1591.5137 -1591.5137 -0.010372077 -0.024316393 0.011324575 -0.018124411 -1591.5137 0 788700 -1591.5137 -1591.5137 0.00017408445 0.00058855828 -2.6198411e-05 -4.0106524e-05 -1591.5137 0 788800 -1591.5137 -1591.5137 -4.4222539e-06 -6.6388194e-05 -7.8653917e-07 5.3907972e-05 -1591.5137 0 788900 -1591.5137 -1591.5137 9.4701978e-09 -9.5297048e-09 -1.4129195e-08 5.2069493e-08 -1591.5137 0 788915 -1591.5137 -1591.5137 4.6830668e-08 1.0968952e-07 2.9656467e-09 2.7836838e-08 -1591.5137 0 Loop time of 4.09379 on 1 procs for 1152 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 = -1591.47408025 -1591.5137418 -1591.5137418 Force two-norm initial, final = 9.56929 1.64643e-10 Force max component initial, final = 8.67707 1.26046e-10 Final line search alpha, max atom move = 1 1.26046e-10 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1812 | 3.1812 | 3.1812 | 0.0 | 77.71 Neigh | 0.44323 | 0.44323 | 0.44323 | 0.0 | 10.83 Comm | 0.12975 | 0.12975 | 0.12975 | 0.0 | 3.17 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.01 Modify | 0.0012333 | 0.0012333 | 0.0012333 | 0.0 | 0.03 Other | | 0.3381 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 196 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788915 -1591.7558 -1591.7558 -1083.0976 -2684.6606 2271.227 -2835.8592 -1591.7558 0 789000 -1591.7615 -1591.7615 -1.0356169 -7.5228363 18.405692 -13.989706 -1591.7615 0 789100 -1591.7616 -1591.7616 -3.9075764 1.2617208 -6.0298056 -6.9546445 -1591.7616 0 789200 -1591.7616 -1591.7616 1.1626148 0.67519989 -1.3282699 4.1409145 -1591.7616 0 789300 -1591.7616 -1591.7616 1.6914042 2.9029436 -0.99970658 3.1709756 -1591.7616 0 789400 -1591.7616 -1591.7616 -0.12564402 -0.32367876 -0.12491524 0.071661947 -1591.7616 0 789500 -1591.7616 -1591.7616 -0.0041457635 -0.0060465439 0.011035091 -0.017425838 -1591.7616 0 789600 -1591.7616 -1591.7616 0.064053558 0.055983071 0.099605038 0.036572566 -1591.7616 0 789622 -1591.7616 -1591.7616 -0.00035010213 0.0017149774 0.0023650858 -0.0051303695 -1591.7616 0 Loop time of 2.61389 on 1 procs for 707 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 = -1591.75577063 -1591.76155821 -1591.76155821 Force two-norm initial, final = 5.28185 1.20518e-05 Force max component initial, final = 3.25859 5.89527e-06 Final line search alpha, max atom move = 1 5.89527e-06 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9672 | 1.9672 | 1.9672 | 0.0 | 75.26 Neigh | 0.35232 | 0.35232 | 0.35232 | 0.0 | 13.48 Comm | 0.11065 | 0.11065 | 0.11065 | 0.0 | 4.23 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.03 Other | | 0.1827 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 789622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789622 -1591.6027 -1591.6027 576.61626 -2915.6346 2779.7596 1865.7238 -1591.6027 0 789700 -1591.6057 -1591.6057 -66.776915 -123.76771 -71.785673 -4.7773664 -1591.6057 0 789800 -1591.6058 -1591.6058 -0.66204852 -0.69425822 -0.60154255 -0.69034481 -1591.6058 0 789900 -1591.6058 -1591.6058 -3.2096815 -3.1846331 -2.0993938 -4.3450177 -1591.6058 0 790000 -1591.6058 -1591.6058 0.73255872 0.70435322 0.71238815 0.78093478 -1591.6058 0 790100 -1591.6058 -1591.6058 0.037595343 -0.022334843 0.13010946 0.0050114099 -1591.6058 0 790200 -1591.6058 -1591.6058 -0.0069473654 0.11110429 -0.038537353 -0.093409032 -1591.6058 0 790271 -1591.6058 -1591.6058 -0.01655963 0.0038851319 -0.022679585 -0.030884438 -1591.6058 0 Loop time of 1.80273 on 1 procs for 649 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 = -1591.60266975 -1591.60577591 -1591.60577591 Force two-norm initial, final = 5.14635 5.81959e-05 Force max component initial, final = 3.34991 3.54836e-05 Final line search alpha, max atom move = 1 3.54836e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3353 | 1.3353 | 1.3353 | 0.0 | 74.07 Neigh | 0.26016 | 0.26016 | 0.26016 | 0.0 | 14.43 Comm | 0.077246 | 0.077246 | 0.077246 | 0.0 | 4.28 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.04 Other | | 0.1291 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 790271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790271 -1591.1323 -1591.1323 1997.7417 -2742.0824 3003.3068 5732.0006 -1591.1323 0 790300 -1591.1509 -1591.1509 -450.76434 -100.63568 -75.330659 -1176.3267 -1591.1509 0 790400 -1591.1529 -1591.1529 -22.353396 100.90411 -110.78535 -57.178948 -1591.1529 0 790500 -1591.153 -1591.153 1.9167911 16.921864 -20.332712 9.1612206 -1591.153 0 790600 -1591.153 -1591.153 0.091848491 4.1446037 -2.4232424 -1.4458158 -1591.153 0 790700 -1591.153 -1591.153 0.31267598 0.40909926 0.30965206 0.21927661 -1591.153 0 790800 -1591.153 -1591.153 0.15000431 0.099009288 0.18239111 0.16861253 -1591.153 0 790900 -1591.153 -1591.153 -0.0042790093 -0.029943376 0.026699313 -0.0095929645 -1591.153 0 791000 -1591.153 -1591.153 0.036891141 0.020000055 0.028528001 0.062145366 -1591.153 0 791062 -1591.153 -1591.153 0.0038120773 -0.0072897188 0.0086333317 0.010092619 -1591.153 0 Loop time of 2.91238 on 1 procs for 791 steps with 116 atoms 47.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.13229303 -1591.15304982 -1591.15304982 Force two-norm initial, final = 8.31457 1.78187e-05 Force max component initial, final = 6.58613 1.15958e-05 Final line search alpha, max atom move = 1 1.15958e-05 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1022 | 2.1022 | 2.1022 | 0.0 | 72.18 Neigh | 0.45217 | 0.45217 | 0.45217 | 0.0 | 15.53 Comm | 0.079883 | 0.079883 | 0.079883 | 0.0 | 2.74 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.03 Other | | 0.277 | | | 9.51 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: 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 = 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 : 791062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791062 -1590.5069 -1590.5069 2808.2586 -2444.5101 2918.5363 7950.7495 -1590.5069 0 791100 -1590.5424 -1590.5424 -18.635248 -169.11521 -141.50232 254.71178 -1590.5424 0 791200 -1590.5441 -1590.5441 16.342489 33.635382 8.7627508 6.629333 -1590.5441 0 791300 -1590.5441 -1590.5441 4.1248673 2.5755268 6.3862586 3.4128167 -1590.5441 0 791400 -1590.5441 -1590.5441 -0.87708095 -0.53125504 -0.65784444 -1.4421434 -1590.5441 0 791500 -1590.5441 -1590.5441 0.41591967 0.61426387 0.38795805 0.24553709 -1590.5441 0 791600 -1590.5441 -1590.5441 -0.13017962 0.058292136 -0.30049287 -0.14833812 -1590.5441 0 791700 -1590.5441 -1590.5441 0.028571839 0.2207212 -0.16668097 0.031675288 -1590.5441 0 791800 -1590.5441 -1590.5441 0.031368733 0.037260199 0.0015778892 0.055268109 -1590.5441 0 791900 -1590.5441 -1590.5441 4.9007713e-07 -2.7802852e-06 -5.529717e-07 4.8034883e-06 -1590.5441 0 791957 -1590.5441 -1590.5441 -3.4842307e-06 -3.1475493e-06 -3.3841838e-06 -3.9209588e-06 -1590.5441 0 Loop time of 3.29804 on 1 procs for 895 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 = -1590.50693462 -1590.5441417 -1590.5441417 Force two-norm initial, final = 10.4832 8.22319e-09 Force max component initial, final = 9.13717 4.50575e-09 Final line search alpha, max atom move = 1 4.50575e-09 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4804 | 2.4804 | 2.4804 | 0.0 | 75.21 Neigh | 0.48881 | 0.48881 | 0.48881 | 0.0 | 14.82 Comm | 0.11049 | 0.11049 | 0.11049 | 0.0 | 3.35 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.03 Other | | 0.2171 | | | 6.58 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: 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 = 218 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791957 -1589.8562 -1589.8562 3011.5949 -2102.4314 2658.3413 8478.8746 -1589.8562 0 792000 -1589.8957 -1589.8957 -25.439884 -86.646431 -71.620187 81.946967 -1589.8957 0 792100 -1589.898 -1589.898 -3.7864376 -16.623467 -33.9312 39.195354 -1589.898 0 792200 -1589.8981 -1589.8981 19.992637 28.802266 31.275688 -0.10004391 -1589.8981 0 792300 -1589.8981 -1589.8981 -4.7336733 2.0325124 -11.41234 -4.8211927 -1589.8981 0 792400 -1589.8981 -1589.8981 0.78034286 0.53584843 1.1579397 0.64724045 -1589.8981 0 792500 -1589.8981 -1589.8981 -0.0027338487 -0.024378333 0.025480013 -0.0093032263 -1589.8981 0 792600 -1589.8981 -1589.8981 -0.00068311396 -0.00089005994 -0.00042453049 -0.00073475146 -1589.8981 0 792700 -1589.8981 -1589.8981 -2.6029935e-07 -1.6043765e-07 -1.6334614e-07 -4.5711425e-07 -1589.8981 0 792800 -1589.8981 -1589.8981 -1.0710228e-07 1.8211027e-08 -1.9469675e-07 -1.4482112e-07 -1589.8981 0 792805 -1589.8981 -1589.8981 1.5922012e-07 -2.8456433e-08 4.5764603e-07 4.8470759e-08 -1589.8981 0 Loop time of 3.40349 on 1 procs for 848 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 = -1589.85617706 -1589.8980571 -1589.8980571 Force two-norm initial, final = 10.8835 5.68477e-10 Force max component initial, final = 9.74663 5.26179e-10 Final line search alpha, max atom move = 1 5.26179e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.25 | 2.25 | 2.25 | 0.0 | 66.11 Neigh | 0.63033 | 0.63033 | 0.63033 | 0.0 | 18.52 Comm | 0.221 | 0.221 | 0.221 | 0.0 | 6.49 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.016122 | 0.016122 | 0.016122 | 0.0 | 0.47 Other | | 0.2858 | | | 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: 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 = 269 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 : 792805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792805 -1589.2588 -1589.2588 2809.8429 -1752.2745 2249.2842 7932.519 -1589.2588 0 792900 -1589.2949 -1589.2949 26.326026 -62.462098 37.107298 104.33288 -1589.2949 0 793000 -1589.2953 -1589.2953 -3.94606 -5.8089998 -2.8277899 -3.2013903 -1589.2953 0 793100 -1589.2953 -1589.2953 -0.96826323 0.25684747 -1.3279856 -1.8336515 -1589.2953 0 793200 -1589.2953 -1589.2953 -0.67030698 -0.47846398 -0.4130078 -1.1194492 -1589.2953 0 793300 -1589.2953 -1589.2953 -0.45459013 -0.27220028 -1.031191 -0.060379139 -1589.2953 0 793400 -1589.2953 -1589.2953 0.032381867 0.088082405 0.030766865 -0.021703669 -1589.2953 0 793500 -1589.2953 -1589.2953 -0.00096816125 -0.0034052869 0.0024083856 -0.0019075825 -1589.2953 0 793583 -1589.2953 -1589.2953 -3.4180864e-06 -1.5671962e-06 3.5313311e-06 -1.2218394e-05 -1589.2953 0 Loop time of 2.56861 on 1 procs for 778 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 = -1589.25879639 -1589.29528944 -1589.29528944 Force two-norm initial, final = 10.057 1.48021e-08 Force max component initial, final = 9.12121 1.40487e-08 Final line search alpha, max atom move = 1 1.40487e-08 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9807 | 1.9807 | 1.9807 | 0.0 | 77.11 Neigh | 0.32217 | 0.32217 | 0.32217 | 0.0 | 12.54 Comm | 0.071851 | 0.071851 | 0.071851 | 0.0 | 2.80 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.04 Other | | 0.1928 | | | 7.51 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: 59587 ave 59587 max 59587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59587 Ave neighs/atom = 513.681 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 : 793583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793583 -1588.7562 -1588.7562 2382.9063 -1397.7978 1783.2219 6763.2949 -1588.7562 0 793600 -1588.7787 -1588.7787 -354.53239 -433.52781 148.89687 -778.96622 -1588.7787 0 793700 -1588.7826 -1588.7826 -71.956821 -108.29847 7.3504261 -114.92242 -1588.7826 0 793800 -1588.7826 -1588.7826 -1.4889271 -3.3288739 -1.0185592 -0.1193481 -1588.7826 0 793900 -1588.7826 -1588.7826 -1.6594251 -4.0170403 -0.24703075 -0.71420425 -1588.7826 0 794000 -1588.7826 -1588.7826 -0.30519998 -0.24019409 -1.0363107 0.36090481 -1588.7826 0 794100 -1588.7826 -1588.7826 0.10292314 0.096880353 0.025002914 0.18688614 -1588.7826 0 794200 -1588.7826 -1588.7826 -0.0029078845 -0.0013560943 -0.0041889412 -0.0031786179 -1588.7826 0 794300 -1588.7826 -1588.7826 -0.0084421511 -0.0069636544 -0.0090394386 -0.0093233603 -1588.7826 0 794400 -1588.7826 -1588.7826 -1.8572312e-06 -7.9540666e-07 -3.0324327e-06 -1.7438541e-06 -1588.7826 0 794500 -1588.7826 -1588.7826 -8.0251368e-09 -8.1553964e-09 -2.1068348e-08 5.1483339e-09 -1588.7826 0 794515 -1588.7826 -1588.7826 2.194417e-08 7.9156943e-08 2.0779583e-08 -3.4104017e-08 -1588.7826 0 Loop time of 3.65859 on 1 procs for 932 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 = -1588.7561668 -1588.78264168 -1588.78264168 Force two-norm initial, final = 8.51201 1.08031e-10 Force max component initial, final = 7.77889 9.10713e-11 Final line search alpha, max atom move = 1 9.10713e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8524 | 2.8524 | 2.8524 | 0.0 | 77.96 Neigh | 0.30687 | 0.30687 | 0.30687 | 0.0 | 8.39 Comm | 0.121 | 0.121 | 0.121 | 0.0 | 3.31 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.03 Other | | 0.377 | | | 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: 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 = 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 : 794515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794515 -1588.3713 -1588.3713 1914.2114 -926.72001 1373.4972 5295.8572 -1588.3713 0 794600 -1588.3871 -1588.3871 32.196516 55.418678 62.012195 -20.841325 -1588.3871 0 794700 -1588.3873 -1588.3873 -1.5233598 -6.5389655 2.4649273 -0.49604098 -1588.3873 0 794800 -1588.3873 -1588.3873 1.0383205 0.21061516 2.7336137 0.17073272 -1588.3873 0 794900 -1588.3873 -1588.3873 -0.5000297 -0.43859509 -1.0731572 0.011663197 -1588.3873 0 795000 -1588.3873 -1588.3873 -0.2118998 0.077798536 -0.29876585 -0.41473209 -1588.3873 0 795100 -1588.3873 -1588.3873 -0.018165197 0.075878653 0.06517105 -0.19554529 -1588.3873 0 795112 -1588.3873 -1588.3873 -0.15125276 0.040436389 0.18620258 -0.68039724 -1588.3873 0 Loop time of 2.77235 on 1 procs for 597 steps with 116 atoms 43.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1588.37126033 -1588.38730962 -1588.38730962 Force two-norm initial, final = 6.61815 0.000825152 Force max component initial, final = 6.09254 0.00078274 Final line search alpha, max atom move = 1 0.00078274 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.995 | 1.995 | 1.995 | 0.0 | 71.96 Neigh | 0.49632 | 0.49632 | 0.49632 | 0.0 | 17.90 Comm | 0.086632 | 0.086632 | 0.086632 | 0.0 | 3.12 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.03 Other | | 0.1936 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 795112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795112 -1588.1144 -1588.1144 1194.0464 -739.24056 841.78243 3479.5972 -1588.1144 0 795200 -1588.1215 -1588.1215 4.2902691 19.075496 -38.170469 31.96578 -1588.1215 0 795300 -1588.1216 -1588.1216 -24.579441 -30.682639 -30.986839 -12.068846 -1588.1216 0 795400 -1588.1216 -1588.1216 -2.9008641 2.4044098 -8.2932967 -2.8137055 -1588.1216 0 795500 -1588.1216 -1588.1216 0.0084223091 -0.14871181 0.026907501 0.14707123 -1588.1216 0 795600 -1588.1216 -1588.1216 -0.033149035 -0.069591172 -0.016849574 -0.013006357 -1588.1216 0 795700 -1588.1216 -1588.1216 -0.052813552 -0.058497119 -0.026570677 -0.073372861 -1588.1216 0 795800 -1588.1216 -1588.1216 -0.0052442904 -0.0053834689 -0.0039856448 -0.0063637575 -1588.1216 0 795900 -1588.1216 -1588.1216 0.0010558549 0.00098278039 0.0009744898 0.0012102946 -1588.1216 0 796000 -1588.1216 -1588.1216 2.767825e-06 6.7707925e-05 -5.875757e-05 -6.4687984e-07 -1588.1216 0 796100 -1588.1216 -1588.1216 1.292692e-06 3.2351317e-07 1.7300137e-06 1.8245491e-06 -1588.1216 0 796134 -1588.1216 -1588.1216 -6.286587e-08 -4.6227113e-08 -4.4766588e-08 -9.7603908e-08 -1588.1216 0 Loop time of 4.04357 on 1 procs for 1022 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 = -1588.11442369 -1588.12157768 -1588.12157768 Force two-norm initial, final = 4.36308 1.84621e-10 Force max component initial, final = 4.00383 1.12307e-10 Final line search alpha, max atom move = 1 1.12307e-10 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0516 | 3.0516 | 3.0516 | 0.0 | 75.47 Neigh | 0.35858 | 0.35858 | 0.35858 | 0.0 | 8.87 Comm | 0.2345 | 0.2345 | 0.2345 | 0.0 | 5.80 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Modify | 0.0013452 | 0.0013452 | 0.0013452 | 0.0 | 0.03 Other | | 0.3972 | | | 9.82 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: 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 = 157 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 : 796134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796134 -1587.9902 -1587.9902 609.26399 -302.88687 411.94719 1718.7316 -1587.9902 0 796200 -1587.9919 -1587.9919 18.423782 -25.814163 57.029439 24.056069 -1587.9919 0 796300 -1587.992 -1587.992 1.6736893 -18.473224 17.598785 5.8955075 -1587.992 0 796400 -1587.992 -1587.992 -5.8614363 -7.6758827 -5.0921181 -4.8163081 -1587.992 0 796500 -1587.992 -1587.992 -0.27922096 -0.03400168 0.12478943 -0.92845063 -1587.992 0 796600 -1587.992 -1587.992 -0.19056735 -0.25485873 -0.12578927 -0.19105403 -1587.992 0 796639 -1587.992 -1587.992 0.03472664 0.030351764 0.028499485 0.045328671 -1587.992 0 Loop time of 1.88652 on 1 procs for 505 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 = -1587.9902372 -1587.99198775 -1587.99198775 Force two-norm initial, final = 2.13999 0.000159031 Force max component initial, final = 1.97792 5.2164e-05 Final line search alpha, max atom move = 1 5.2164e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1608 | 1.1608 | 1.1608 | 0.0 | 61.53 Neigh | 0.4155 | 0.4155 | 0.4155 | 0.0 | 22.02 Comm | 0.067569 | 0.067569 | 0.067569 | 0.0 | 3.58 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.03 Other | | 0.2419 | | | 12.82 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: 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 = 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 : 796639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796639 -1587.9994 -1587.9994 -28.358138 15.033766 -17.407993 -82.700188 -1587.9994 0 796700 -1587.9994 -1587.9994 -1.1068792 -4.5500899 2.0515842 -0.82213182 -1587.9994 0 796800 -1587.9994 -1587.9994 -0.13668917 -0.75356964 0.86799153 -0.5244894 -1587.9994 0 796900 -1587.9994 -1587.9994 -0.39387495 -0.77970429 -0.3110201 -0.090900466 -1587.9994 0 797000 -1587.9994 -1587.9994 -0.0040152599 -0.014937974 -0.012060515 0.014952709 -1587.9994 0 797100 -1587.9994 -1587.9994 -0.0022558694 -0.0043317501 -0.0025593874 0.00012352934 -1587.9994 0 797200 -1587.9994 -1587.9994 -1.7688365e-05 -2.8485483e-05 1.1865775e-05 -3.6445388e-05 -1587.9994 0 797300 -1587.9994 -1587.9994 -3.6975331e-05 -3.1581205e-05 -4.6616931e-05 -3.2727856e-05 -1587.9994 0 797400 -1587.9994 -1587.9994 1.863818e-06 1.933987e-06 1.9590598e-06 1.6984071e-06 -1587.9994 0 797425 -1587.9994 -1587.9994 -2.0292777e-09 1.4821551e-08 2.4978939e-08 -4.5888323e-08 -1587.9994 0 Loop time of 2.63362 on 1 procs for 786 steps with 116 atoms 44.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1587.99940738 -1587.99941109 -1587.99941109 Force two-norm initial, final = 0.10189 1.09082e-10 Force max component initial, final = 0.0951776 5.28118e-11 Final line search alpha, max atom move = 1 5.28118e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1314 | 2.1314 | 2.1314 | 0.0 | 80.93 Neigh | 0.051729 | 0.051729 | 0.051729 | 0.0 | 1.96 Comm | 0.10414 | 0.10414 | 0.10414 | 0.0 | 3.95 Output | 0.012437 | 0.012437 | 0.012437 | 0.0 | 0.47 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.03 Other | | 0.3331 | | | 12.65 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: 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 = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797425 -1588.1426 -1588.1426 -640.29222 352.54827 -413.70807 -1859.7169 -1588.1426 0 797500 -1588.1446 -1588.1446 -55.844966 -46.991522 -109.09972 -11.443655 -1588.1446 0 797600 -1588.1446 -1588.1446 1.0808226 5.1089062 -0.45443965 -1.4119987 -1588.1446 0 797700 -1588.1446 -1588.1446 -3.6966709 -2.9836824 -7.2778711 -0.82845929 -1588.1446 0 797800 -1588.1446 -1588.1446 -0.12156411 0.019935902 -0.54706523 0.16243699 -1588.1446 0 797900 -1588.1446 -1588.1446 -0.014375786 -0.072078665 0.099196812 -0.070245505 -1588.1446 0 798000 -1588.1446 -1588.1446 0.011139006 0.015185295 0.0070792517 0.011152472 -1588.1446 0 798100 -1588.1446 -1588.1446 5.4337622e-06 2.3416313e-05 2.719967e-05 -3.4314696e-05 -1588.1446 0 798200 -1588.1446 -1588.1446 1.1027054e-07 1.4934813e-07 1.4876178e-07 3.270172e-08 -1588.1446 0 798227 -1588.1446 -1588.1446 -1.4962579e-09 3.5647298e-07 4.060738e-09 -3.650225e-07 -1588.1446 0 Loop time of 2.72876 on 1 procs for 802 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 = -1588.14255295 -1588.14460857 -1588.14460857 Force two-norm initial, final = 2.30918 5.89664e-10 Force max component initial, final = 2.1403 4.20097e-10 Final line search alpha, max atom move = 1 4.20097e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1501 | 2.1501 | 2.1501 | 0.0 | 78.80 Neigh | 0.21352 | 0.21352 | 0.21352 | 0.0 | 7.82 Comm | 0.10699 | 0.10699 | 0.10699 | 0.0 | 3.92 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.03 Other | | 0.2571 | | | 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: 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 = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798227 -1588.4184 -1588.4184 -1213.0082 702.13288 -855.32636 -3485.831 -1588.4184 0 798300 -1588.4258 -1588.4258 51.473585 -61.419564 76.547146 139.29317 -1588.4258 0 798400 -1588.426 -1588.426 -10.613544 30.087322 20.207588 -82.135542 -1588.426 0 798500 -1588.426 -1588.426 1.7129404 0.13376387 -5.0153063 10.020364 -1588.426 0 798600 -1588.426 -1588.426 0.86888144 0.69513018 1.0425253 0.86898879 -1588.426 0 798700 -1588.426 -1588.426 -1.703354 -2.0016437 -0.48404262 -2.6243756 -1588.426 0 798773 -1588.426 -1588.426 -0.049385984 -0.65130808 0.23776482 0.26538531 -1588.426 0 Loop time of 2.09566 on 1 procs for 546 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 = -1588.41841092 -1588.42598083 -1588.42598083 Force two-norm initial, final = 4.36259 0.00090288 Force max component initial, final = 4.01147 0.000749398 Final line search alpha, max atom move = 1 0.000749398 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5609 | 1.5609 | 1.5609 | 0.0 | 74.48 Neigh | 0.33428 | 0.33428 | 0.33428 | 0.0 | 15.95 Comm | 0.040433 | 0.040433 | 0.040433 | 0.0 | 1.93 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.03 Other | | 0.1594 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 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 : 798773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798773 -1588.8203 -1588.8203 -1758.4816 971.14612 -1244.1833 -5002.4076 -1588.8203 0 798800 -1588.8345 -1588.8345 -65.578839 -244.87074 -524.84489 572.97911 -1588.8345 0 798900 -1588.8362 -1588.8362 20.713691 23.605651 -18.197581 56.733004 -1588.8362 0 799000 -1588.8362 -1588.8362 -14.235367 -27.001882 -7.0321627 -8.6720572 -1588.8362 0 799100 -1588.8362 -1588.8362 3.2179062 4.6151784 4.7410742 0.29746586 -1588.8362 0 799200 -1588.8362 -1588.8362 3.4291622 4.9909727 1.79119 3.5053239 -1588.8362 0 799300 -1588.8362 -1588.8362 0.74243387 0.94551579 0.99805304 0.28373276 -1588.8362 0 799400 -1588.8362 -1588.8362 -0.016252111 0.2405614 -0.18716119 -0.10215654 -1588.8362 0 799500 -1588.8362 -1588.8362 -0.0028320572 -0.0070765283 0.0045197465 -0.0059393897 -1588.8362 0 799600 -1588.8362 -1588.8362 2.1518454e-05 0.00027644672 -0.00034395294 0.00013206158 -1588.8362 0 799631 -1588.8362 -1588.8362 -3.6522436e-06 -0.00030876782 0.00021493284 8.2878252e-05 -1588.8362 0 Loop time of 3.16581 on 1 procs for 858 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 = -1588.82030959 -1588.83623455 -1588.83623455 Force two-norm initial, final = 6.25864 4.46936e-07 Force max component initial, final = 5.75597 3.55195e-07 Final line search alpha, max atom move = 1 3.55195e-07 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2607 | 2.2607 | 2.2607 | 0.0 | 71.41 Neigh | 0.44747 | 0.44747 | 0.44747 | 0.0 | 14.13 Comm | 0.11964 | 0.11964 | 0.11964 | 0.0 | 3.78 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.03 Other | | 0.3367 | | | 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: 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 = 222 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 : 799631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799631 -1589.3351 -1589.3351 -2213.491 1288.7093 -1639.6401 -6289.5421 -1589.3351 0 799700 -1589.36 -1589.36 -96.994236 -114.09405 -30.669667 -146.21899 -1589.36 0 799800 -1589.3608 -1589.3608 18.423989 12.927619 35.09213 7.2522169 -1589.3608 0 799900 -1589.3609 -1589.3609 7.033527 10.634031 0.97187798 9.4946724 -1589.3609 0 800000 -1589.3609 -1589.3609 -4.8016531 -3.9121456 -11.312139 0.81932535 -1589.3609 0 800100 -1589.3609 -1589.3609 0.76237468 0.89032071 1.1660794 0.23072392 -1589.3609 0 800200 -1589.3609 -1589.3609 0.76328304 1.1166035 0.6764429 0.49680275 -1589.3609 0 800300 -1589.3609 -1589.3609 0.23142966 0.12100298 0.3542222 0.21906379 -1589.3609 0 800400 -1589.3609 -1589.3609 -0.13765478 -0.41826403 0.38339277 -0.37809309 -1589.3609 0 800500 -1589.3609 -1589.3609 0.00038262216 -0.00030449864 0.0033916018 -0.0019392367 -1589.3609 0 800600 -1589.3609 -1589.3609 0.00046558206 0.00064222531 0.00024791941 0.00050660145 -1589.3609 0 800700 -1589.3609 -1589.3609 4.632728e-05 7.5707297e-05 -0.00039439721 0.00045767176 -1589.3609 0 800800 -1589.3609 -1589.3609 -1.0631334e-06 -1.0215141e-06 -1.5599253e-06 -6.0796082e-07 -1589.3609 0 800818 -1589.3609 -1589.3609 -3.3661458e-08 -3.277704e-08 -7.1553113e-08 3.3457802e-09 -1589.3609 0 Loop time of 4.00145 on 1 procs for 1187 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 = -1589.33513908 -1589.36087344 -1589.36087344 Force two-norm initial, final = 7.90534 1.48896e-10 Force max component initial, final = 7.2356 8.22996e-11 Final line search alpha, max atom move = 1 8.22996e-11 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0902 | 3.0902 | 3.0902 | 0.0 | 77.23 Neigh | 0.36813 | 0.36813 | 0.36813 | 0.0 | 9.20 Comm | 0.19866 | 0.19866 | 0.19866 | 0.0 | 4.96 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Modify | 0.0012414 | 0.0012414 | 0.0012414 | 0.0 | 0.03 Other | | 0.3429 | | | 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: 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 = 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 : 800818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800818 -1589.9387 -1589.9387 -2586.2927 1546.4872 -2045.4062 -7259.9591 -1589.9387 0 800900 -1589.9725 -1589.9725 -3.3013114 24.67957 112.86289 -147.4464 -1589.9725 0 801000 -1589.9734 -1589.9734 -6.3374226 15.357424 -112.64475 78.275061 -1589.9734 0 801100 -1589.9734 -1589.9734 8.2067312 4.5863136 13.291567 6.7423131 -1589.9734 0 801200 -1589.9734 -1589.9734 0.55953325 0.77971297 0.16988701 0.72899978 -1589.9734 0 801300 -1589.9734 -1589.9734 0.89224234 0.76116529 -0.27419259 2.1897543 -1589.9734 0 801400 -1589.9734 -1589.9734 0.22451344 0.35853452 0.03161025 0.28339555 -1589.9734 0 801467 -1589.9734 -1589.9734 0.23994533 0.63643591 -0.15227154 0.23567162 -1589.9734 0 Loop time of 2.25883 on 1 procs for 649 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 = -1589.93867612 -1589.97343206 -1589.97343206 Force two-norm initial, final = 9.18022 0.000894903 Force max component initial, final = 8.34998 0.00073171 Final line search alpha, max atom move = 1 0.00073171 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5432 | 1.5432 | 1.5432 | 0.0 | 68.32 Neigh | 0.42174 | 0.42174 | 0.42174 | 0.0 | 18.67 Comm | 0.10888 | 0.10888 | 0.10888 | 0.0 | 4.82 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.03 Other | | 0.1842 | | | 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: 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 = 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 : 801467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801467 -1590.585 -1590.585 -2661.2533 1933.8883 -2367.5924 -7550.0558 -1590.585 0 801500 -1590.6201 -1590.6201 -765.27589 -574.15938 -732.5626 -989.1057 -1590.6201 0 801600 -1590.6236 -1590.6236 -33.227973 -146.90562 -37.220027 84.441725 -1590.6236 0 801700 -1590.6236 -1590.6236 -1.4738994 -3.3489002 -0.46871983 -0.60407824 -1590.6236 0 801800 -1590.6236 -1590.6236 1.463078 1.7007986 2.0522885 0.636147 -1590.6236 0 801900 -1590.6236 -1590.6236 2.0611845 1.3648658 3.6189331 1.1997546 -1590.6236 0 802000 -1590.6236 -1590.6236 1.4929994 1.7694465 1.2875352 1.4220166 -1590.6236 0 802100 -1590.6236 -1590.6236 0.35487687 0.29171555 -0.045855528 0.8187706 -1590.6236 0 802200 -1590.6236 -1590.6236 -0.069940131 -0.031396166 0.068879168 -0.2473034 -1590.6236 0 802300 -1590.6236 -1590.6236 0.051663087 0.19173338 0.13422816 -0.17097228 -1590.6236 0 802400 -1590.6236 -1590.6236 0.0020752099 0.0025287207 0.005902532 -0.0022056231 -1590.6236 0 802500 -1590.6236 -1590.6236 4.8398787e-05 9.2395879e-05 0.00013935705 -8.6556572e-05 -1590.6236 0 802600 -1590.6236 -1590.6236 -5.2649398e-09 -2.7068536e-08 3.0426544e-08 -1.9152827e-08 -1590.6236 0 802683 -1590.6236 -1590.6236 -1.6147253e-08 2.8350129e-09 -1.2655819e-07 7.5281418e-08 -1590.6236 0 Loop time of 4.05533 on 1 procs for 1216 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 = -1590.58504601 -1590.62364188 -1590.62364188 Force two-norm initial, final = 9.70705 1.82083e-10 Force max component initial, final = 8.68119 1.45491e-10 Final line search alpha, max atom move = 1 1.45491e-10 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9816 | 2.9816 | 2.9816 | 0.0 | 73.52 Neigh | 0.59265 | 0.59265 | 0.59265 | 0.0 | 14.61 Comm | 0.17107 | 0.17107 | 0.17107 | 0.0 | 4.22 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.01 Modify | 0.0013211 | 0.0013211 | 0.0013211 | 0.0 | 0.03 Other | | 0.3084 | | | 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: 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 = 232 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802683 -1591.1931 -1591.1931 -2493.5312 2232.9045 -2638.1362 -7075.362 -1591.1931 0 802700 -1591.2222 -1591.2222 289.75497 385.41723 89.100399 394.7473 -1591.2222 0 802800 -1591.2267 -1591.2267 41.530196 44.75475 50.322846 29.512993 -1591.2267 0 802900 -1591.2268 -1591.2268 -0.89481281 0.544123 12.340378 -15.568939 -1591.2268 0 803000 -1591.2268 -1591.2268 -3.1569692 0.03007726 -2.4187904 -7.0821945 -1591.2268 0 803100 -1591.2268 -1591.2268 -5.2479585 -0.3476454 -3.7335692 -11.662661 -1591.2268 0 803200 -1591.2268 -1591.2268 -0.065971687 -0.043426847 -0.0032226344 -0.15126558 -1591.2268 0 803300 -1591.2268 -1591.2268 -0.22024216 0.079687657 -0.41002826 -0.33038589 -1591.2268 0 803305 -1591.2268 -1591.2268 0.10533449 0.21722402 -0.11743245 0.21621191 -1591.2268 0 Loop time of 2.21598 on 1 procs for 622 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 = -1591.19311153 -1591.22679268 -1591.22679268 Force two-norm initial, final = 9.35842 0.000387746 Force max component initial, final = 8.1331 0.000249586 Final line search alpha, max atom move = 1 0.000249586 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5552 | 1.5552 | 1.5552 | 0.0 | 70.18 Neigh | 0.39674 | 0.39674 | 0.39674 | 0.0 | 17.90 Comm | 0.062544 | 0.062544 | 0.062544 | 0.0 | 2.82 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.03 Other | | 0.2006 | | | 9.05 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: 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 = 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 : 803305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803305 -1591.6431 -1591.6431 -1761.4484 2542.7036 -2755.5125 -5071.5362 -1591.6431 0 803400 -1591.661 -1591.661 1.2084842 -7.7216124 -40.224404 51.571469 -1591.661 0 803500 -1591.6611 -1591.6611 -1.3172417 0.84309629 -2.221276 -2.5735454 -1591.6611 0 803600 -1591.6611 -1591.6611 -4.0290037 -8.5821874 -1.50235 -2.0024738 -1591.6611 0 803700 -1591.6611 -1591.6611 -0.3934473 -3.171181 1.9390095 0.051829642 -1591.6611 0 803800 -1591.6611 -1591.6611 -0.55560325 -0.0488595 -1.030772 -0.5871782 -1591.6611 0 803900 -1591.6611 -1591.6611 -0.05543723 0.0036024346 -0.039860873 -0.13005325 -1591.6611 0 803942 -1591.6611 -1591.6611 0.099970589 0.085934853 0.082826812 0.1311501 -1591.6611 0 Loop time of 2.35768 on 1 procs for 637 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 = -1591.64309033 -1591.66113143 -1591.66113143 Force two-norm initial, final = 7.45456 0.000229793 Force max component initial, final = 5.82822 0.000150726 Final line search alpha, max atom move = 1 0.000150726 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6102 | 1.6102 | 1.6102 | 0.0 | 68.29 Neigh | 0.41373 | 0.41373 | 0.41373 | 0.0 | 17.55 Comm | 0.13819 | 0.13819 | 0.13819 | 0.0 | 5.86 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.03 Other | | 0.1947 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 196 Dangerous builds = 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 : 803942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803942 -1591.784 -1591.784 -446.43673 2761.1162 -2651.0177 -1449.4087 -1591.784 0 804000 -1591.7861 -1591.7861 -3.3825256 -0.57589597 36.75662 -46.328301 -1591.7861 0 804100 -1591.7861 -1591.7861 0.73292822 -10.058699 -6.8051507 19.062634 -1591.7861 0 804200 -1591.7861 -1591.7861 0.93727841 1.0674855 0.99413349 0.75021623 -1591.7861 0 804300 -1591.7861 -1591.7861 0.0023050773 0.0049770721 0.014293331 -0.012355172 -1591.7861 0 804400 -1591.7861 -1591.7861 4.6452352e-05 0.00013801389 -9.4364066e-07 2.2868039e-06 -1591.7861 0 804500 -1591.7861 -1591.7861 -6.7732643e-06 -1.2287343e-05 -1.6104462e-06 -6.4220034e-06 -1591.7861 0 804551 -1591.7861 -1591.7861 -7.8725326e-09 1.2380189e-07 -1.0870278e-07 -3.8716699e-08 -1591.7861 0 Loop time of 2.04438 on 1 procs for 609 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 = -1591.7839648 -1591.78614933 -1591.78614933 Force two-norm initial, final = 4.73332 1.13095e-09 Force max component initial, final = 3.17252 3.04389e-10 Final line search alpha, max atom move = 1 3.04389e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5681 | 1.5681 | 1.5681 | 0.0 | 76.70 Neigh | 0.18108 | 0.18108 | 0.18108 | 0.0 | 8.86 Comm | 0.093128 | 0.093128 | 0.093128 | 0.0 | 4.56 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.04 Other | | 0.2012 | | | 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: 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 = 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 : 804551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804551 -1591.4915 -1591.4915 1286.5154 2749.4151 -2302.6193 3412.7505 -1591.4915 0 804600 -1591.4989 -1591.4989 -109.83722 -2.2737217 -47.446874 -279.79105 -1591.4989 0 804700 -1591.4993 -1591.4993 9.5679527 -7.4028397 32.985862 3.1208359 -1591.4993 0 804800 -1591.4993 -1591.4993 1.3491317 4.8788359 -0.82771787 -0.0037228628 -1591.4993 0 804900 -1591.4993 -1591.4993 -0.71492616 -1.209799 -0.63046695 -0.30451249 -1591.4993 0 805000 -1591.4993 -1591.4993 -0.14702605 0.12906615 -0.322778 -0.24736628 -1591.4993 0 805100 -1591.4993 -1591.4993 -0.00075931309 -0.0010171506 0.00035353185 -0.0016143205 -1591.4993 0 805200 -1591.4993 -1591.4993 -2.9041828e-05 -7.5959723e-05 -3.5464226e-05 2.4298465e-05 -1591.4993 0 805300 -1591.4993 -1591.4993 2.7329265e-07 3.8454362e-06 -2.8034147e-06 -2.2214349e-07 -1591.4993 0 805400 -1591.4993 -1591.4993 -7.6173975e-09 3.820484e-08 3.030928e-08 -9.1366313e-08 -1591.4993 0 805450 -1591.4993 -1591.4993 3.2050649e-07 4.442031e-07 2.3000193e-08 4.9431618e-07 -1591.4993 0 Loop time of 2.886 on 1 procs for 899 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 = -1591.49151849 -1591.49926864 -1591.49926864 Force two-norm initial, final = 5.80916 7.76272e-10 Force max component initial, final = 3.92108 5.6793e-10 Final line search alpha, max atom move = 1 5.6793e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.234 | 2.234 | 2.234 | 0.0 | 77.41 Neigh | 0.31298 | 0.31298 | 0.31298 | 0.0 | 10.84 Comm | 0.096767 | 0.096767 | 0.096767 | 0.0 | 3.35 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.03 Other | | 0.2411 | | | 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 = 141 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 : 805450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805450 -1590.7502 -1590.7502 3214.539 2459.1652 -1737.2036 8921.6555 -1590.7502 0 805500 -1590.796 -1590.796 -595.3591 -726.83876 -808.52515 -250.7134 -1590.796 0 805600 -1590.7977 -1590.7977 -24.931524 -48.533218 -9.415914 -16.845441 -1590.7977 0 805700 -1590.7977 -1590.7977 15.566169 23.35954 42.680657 -19.341691 -1590.7977 0 805800 -1590.7978 -1590.7978 5.101602 6.1284397 10.615968 -1.4396015 -1590.7978 0 805900 -1590.7978 -1590.7978 2.8557654 3.4692533 0.81686518 4.2811779 -1590.7978 0 806000 -1590.7978 -1590.7978 0.092437018 -0.018824805 0.079346921 0.21678894 -1590.7978 0 806100 -1590.7978 -1590.7978 -0.050670682 -0.036506568 -0.12978716 0.014281684 -1590.7978 0 806200 -1590.7978 -1590.7978 -0.001497104 -0.0027282855 0.011923831 -0.013686858 -1590.7978 0 806300 -1590.7978 -1590.7978 -4.2528709e-06 -5.8342803e-05 -3.0158309e-05 7.5742499e-05 -1590.7978 0 806379 -1590.7978 -1590.7978 1.6867341e-07 1.6996891e-07 2.7382361e-07 6.2227716e-08 -1590.7978 0 Loop time of 3.16077 on 1 procs for 929 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 = -1590.75019419 -1590.79775116 -1590.79775116 Force two-norm initial, final = 11.2484 4.10283e-10 Force max component initial, final = 10.2517 3.14773e-10 Final line search alpha, max atom move = 1 3.14773e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2709 | 2.2709 | 2.2709 | 0.0 | 71.84 Neigh | 0.48202 | 0.48202 | 0.48202 | 0.0 | 15.25 Comm | 0.13159 | 0.13159 | 0.13159 | 0.0 | 4.16 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.03 Other | | 0.2751 | | | 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: 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 = 220 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 : 806379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806379 -1589.6808 -1589.6808 4837.418 1952.5049 -1101.0549 13660.804 -1589.6808 0 806400 -1589.7734 -1589.7734 -1082.5325 1011.1877 -3594.5534 -664.23196 -1589.7734 0 806500 -1589.7848 -1589.7848 -109.6581 -85.664842 -165.03021 -78.279255 -1589.7848 0 806600 -1589.7851 -1589.7851 -26.809891 -53.269197 44.821581 -71.982057 -1589.7851 0 806700 -1589.7851 -1589.7851 3.7422809 7.3330149 5.0769635 -1.1831356 -1589.7851 0 806800 -1589.7851 -1589.7851 -1.755252 -4.0883777 -2.9735207 1.7961423 -1589.7851 0 806900 -1589.7851 -1589.7851 1.9214207 2.2268939 3.2436417 0.29372673 -1589.7851 0 807000 -1589.7851 -1589.7851 -0.020876174 -0.78487823 0.02450574 0.69774397 -1589.7851 0 807100 -1589.7851 -1589.7851 0.0126912 -0.018807411 -0.01558939 0.072470401 -1589.7851 0 807200 -1589.7851 -1589.7851 -0.0080064156 0.018064994 -0.03162882 -0.010455421 -1589.7851 0 807300 -1589.7851 -1589.7851 -0.0043867674 -0.0063938148 1.808003e-05 -0.0067845676 -1589.7851 0 807400 -1589.7851 -1589.7851 -0.0014071275 -0.0023282437 -0.00097672355 -0.00091641511 -1589.7851 0 807500 -1589.7851 -1589.7851 -4.4842157e-05 0.00045088689 -0.00022105908 -0.00036435428 -1589.7851 0 807560 -1589.7851 -1589.7851 -1.1396773e-07 -1.0644363e-07 -1.4265355e-07 -9.280601e-08 -1589.7851 0 Loop time of 4.01668 on 1 procs for 1181 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 = -1589.68078882 -1589.7851435 -1589.7851435 Force two-norm initial, final = 16.5783 5.19201e-10 Force max component initial, final = 15.702 1.64049e-10 Final line search alpha, max atom move = 1 1.64049e-10 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8959 | 2.8959 | 2.8959 | 0.0 | 72.10 Neigh | 0.63603 | 0.63603 | 0.63603 | 0.0 | 15.83 Comm | 0.11933 | 0.11933 | 0.11933 | 0.0 | 2.97 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.01 Modify | 0.0012143 | 0.0012143 | 0.0012143 | 0.0 | 0.03 Other | | 0.3639 | | | 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: 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 = 262 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807560 -1588.4648 -1588.4648 5702.3166 1165.6923 -595.86086 16537.118 -1588.4648 0 807600 -1588.6028 -1588.6028 -1391.3124 -254.50361 -2120.9151 -1798.5185 -1588.6028 0 807700 -1588.611 -1588.611 -36.106665 -343.69374 -83.998141 319.37189 -1588.611 0 807800 -1588.6112 -1588.6112 -20.198856 -101.93865 11.05495 30.287131 -1588.6112 0 807900 -1588.6112 -1588.6112 -7.3353404 -16.540507 -0.56992142 -4.8955928 -1588.6112 0 808000 -1588.6112 -1588.6112 -1.9388106 -0.82654241 -4.3063737 -0.68351569 -1588.6112 0 808100 -1588.6112 -1588.6112 -0.48432484 2.5338971 -0.89460199 -3.0922696 -1588.6112 0 808200 -1588.6112 -1588.6112 -0.27093956 -0.065043243 -0.44857306 -0.29920238 -1588.6112 0 808300 -1588.6112 -1588.6112 -5.4278975e-05 -0.022767913 -0.0019274145 0.02453249 -1588.6112 0 808400 -1588.6112 -1588.6112 0.00030107182 -0.00093316228 -0.013548671 0.015385048 -1588.6112 0 808500 -1588.6112 -1588.6112 0.00064350583 0.00079307244 0.00060221752 0.00053522752 -1588.6112 0 808581 -1588.6112 -1588.6112 -5.3127484e-07 7.9988224e-06 2.3141812e-06 -1.1906828e-05 -1588.6112 0 Loop time of 3.54198 on 1 procs for 1021 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 = -1588.46483586 -1588.61120331 -1588.61120331 Force two-norm initial, final = 19.8744 2.10645e-08 Force max component initial, final = 19.0165 1.36907e-08 Final line search alpha, max atom move = 1 1.36907e-08 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5444 | 2.5444 | 2.5444 | 0.0 | 71.84 Neigh | 0.57182 | 0.57182 | 0.57182 | 0.0 | 16.14 Comm | 0.17839 | 0.17839 | 0.17839 | 0.0 | 5.04 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.03 Other | | 0.246 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 268 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 : 808581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808581 -1587.245 -1587.245 5925.1151 411.03252 -243.41842 17607.731 -1587.245 0 808600 -1587.3879 -1587.3879 2824.1193 1189.0346 5887.3775 1395.9457 -1587.3879 0 808700 -1587.4047 -1587.4047 89.128149 -232.59133 24.860266 475.11551 -1587.4047 0 808800 -1587.4057 -1587.4057 -15.107865 3.4074099 -31.590003 -17.141001 -1587.4057 0 808900 -1587.4057 -1587.4057 -2.2366474 -5.1166704 -3.847308 2.2540362 -1587.4057 0 809000 -1587.4057 -1587.4057 -2.2242912 3.3558671 -1.4882957 -8.540445 -1587.4057 0 809100 -1587.4057 -1587.4057 0.34145647 0.3685532 0.62137583 0.034440376 -1587.4057 0 809200 -1587.4057 -1587.4057 -5.4264748e-05 -0.0055896345 0.0098825513 -0.0044557111 -1587.4057 0 809300 -1587.4057 -1587.4057 2.0971817e-06 -6.1723593e-05 -3.2355808e-05 0.00010037095 -1587.4057 0 809365 -1587.4057 -1587.4057 -1.6907356e-07 -1.8072967e-07 -2.9729727e-07 -2.9193755e-08 -1587.4057 0 Loop time of 2.78065 on 1 procs for 784 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 = -1587.24498465 -1587.40573961 -1587.40573961 Force two-norm initial, final = 21.0934 4.32437e-10 Force max component initial, final = 20.2584 3.42234e-10 Final line search alpha, max atom move = 1 3.42234e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9004 | 1.9004 | 1.9004 | 0.0 | 68.34 Neigh | 0.49024 | 0.49024 | 0.49024 | 0.0 | 17.63 Comm | 0.13352 | 0.13352 | 0.13352 | 0.0 | 4.80 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.03 Other | | 0.2554 | | | 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 237 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 : 809365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809365 -1586.1073 -1586.1073 5668.1955 -140.69436 -69.273811 17214.555 -1586.1073 0 809400 -1586.2507 -1586.2507 65.713467 141.78303 -445.03897 500.39635 -1586.2507 0 809500 -1586.2584 -1586.2584 2.9061662 -100.9696 182.77695 -73.08885 -1586.2584 0 809600 -1586.2585 -1586.2585 9.7036625 23.745234 8.6811256 -3.3153723 -1586.2585 0 809700 -1586.2585 -1586.2585 -4.189189 -7.9669611 -2.0546219 -2.5459838 -1586.2585 0 809800 -1586.2585 -1586.2585 0.85577364 2.9883643 -0.67062211 0.24957876 -1586.2585 0 809900 -1586.2585 -1586.2585 0.59273454 -0.19798815 2.2001065 -0.22391474 -1586.2585 0 810000 -1586.2585 -1586.2585 -0.0082851647 0.011217294 -0.017717611 -0.018355177 -1586.2585 0 810100 -1586.2585 -1586.2585 0.0011385328 0.00035877683 0.00056757316 0.0024892484 -1586.2585 0 810200 -1586.2585 -1586.2585 -1.5372906e-07 -9.8785088e-08 -1.9091249e-07 -1.714896e-07 -1586.2585 0 810216 -1586.2585 -1586.2585 -2.0804745e-07 -6.2013271e-08 -3.5949941e-07 -2.0262966e-07 -1586.2585 0 Loop time of 3.02006 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 = -1586.10729064 -1586.25854698 -1586.25854698 Force two-norm initial, final = 20.6065 5.27548e-10 Force max component initial, final = 19.8175 4.14071e-10 Final line search alpha, max atom move = 1 4.14071e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0333 | 2.0333 | 2.0333 | 0.0 | 67.33 Neigh | 0.63105 | 0.63105 | 0.63105 | 0.0 | 20.90 Comm | 0.12048 | 0.12048 | 0.12048 | 0.0 | 3.99 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.03 Other | | 0.2341 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 269 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810216 -1585.0879 -1585.0879 5215.2093 -444.83408 69.881063 16020.581 -1585.0879 0 810300 -1585.2153 -1585.2153 680.67347 461.96064 1193.172 386.88775 -1585.2153 0 810400 -1585.2173 -1585.2173 -132.18506 -253.46401 -195.12115 52.029958 -1585.2173 0 810500 -1585.2173 -1585.2173 2.0362293 1.5954162 2.2107335 2.3025381 -1585.2173 0 810600 -1585.2174 -1585.2174 -10.422234 -2.3359058 -22.453621 -6.4771749 -1585.2174 0 810700 -1585.2174 -1585.2174 0.33715185 0.4771817 0.27715634 0.25711751 -1585.2174 0 810800 -1585.2174 -1585.2174 0.032019655 0.052792392 0.0089105197 0.034356052 -1585.2174 0 810900 -1585.2174 -1585.2174 0.045176899 0.033608852 0.017027408 0.084894438 -1585.2174 0 811000 -1585.2174 -1585.2174 0.00019983087 0.005028144 -0.0015362881 -0.0028923633 -1585.2174 0 811100 -1585.2174 -1585.2174 8.1453239e-05 3.5901843e-05 0.00029554199 -8.7084119e-05 -1585.2174 0 811103 -1585.2174 -1585.2174 2.0788349e-06 4.4463991e-05 -4.6613231e-05 8.3857447e-06 -1585.2174 0 Loop time of 2.31965 on 1 procs for 887 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 = -1585.08794207 -1585.21735362 -1585.21735362 Force two-norm initial, final = 19.1689 3.03872e-07 Force max component initial, final = 18.4536 5.89579e-08 Final line search alpha, max atom move = 1 5.89579e-08 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6048 | 1.6048 | 1.6048 | 0.0 | 69.18 Neigh | 0.41116 | 0.41116 | 0.41116 | 0.0 | 17.72 Comm | 0.089668 | 0.089668 | 0.089668 | 0.0 | 3.87 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.04 Other | | 0.2129 | | | 9.18 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: 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 = 239 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 : 811103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811103 -1585.013 -1585.013 950.71561 231.91364 -277.3374 2897.5706 -1585.013 0 811200 -1585.0176 -1585.0176 -204.28405 -94.986831 -275.90204 -241.96326 -1585.0176 0 811300 -1585.0177 -1585.0177 -1.8792933 -2.1282799 -2.2189178 -1.2906821 -1585.0177 0 811400 -1585.0177 -1585.0177 4.2101097 1.5632408 9.3316884 1.7353999 -1585.0177 0 811500 -1585.0177 -1585.0177 -0.064667804 0.35119782 -0.20281246 -0.34238877 -1585.0177 0 811600 -1585.0177 -1585.0177 0.014792339 0.090808289 -0.051810497 0.0053792262 -1585.0177 0 811700 -1585.0177 -1585.0177 0.0025507524 0.0026137011 0.0034243074 0.0016142487 -1585.0177 0 811800 -1585.0177 -1585.0177 4.8203815e-06 -1.4361087e-07 -3.6015731e-05 5.0620486e-05 -1585.0177 0 811900 -1585.0177 -1585.0177 -1.9358738e-07 7.8563098e-09 -3.4429319e-07 -2.4432525e-07 -1585.0177 0 811968 -1585.0177 -1585.0177 1.1006477e-09 -1.2044857e-08 1.0163029e-09 1.4330497e-08 -1585.0177 0 Loop time of 2.27188 on 1 procs for 865 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 = -1585.01296364 -1585.017664 -1585.017664 Force two-norm initial, final = 3.48822 3.46794e-11 Force max component initial, final = 3.33945 1.65159e-11 Final line search alpha, max atom move = 1 1.65159e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8126 | 1.8126 | 1.8126 | 0.0 | 79.79 Neigh | 0.15816 | 0.15816 | 0.15816 | 0.0 | 6.96 Comm | 0.098905 | 0.098905 | 0.098905 | 0.0 | 4.35 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.04 Other | | 0.2011 | | | 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: 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 = 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 : 811968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811968 -1584.0017 -1584.0017 4654.4532 -530.13223 65.013244 14428.479 -1584.0017 0 812000 -1584.0984 -1584.0984 -253.56919 -241.78561 -164.3713 -354.55064 -1584.0984 0 812100 -1584.1057 -1584.1057 20.980723 16.653054 33.2217 13.067416 -1584.1057 0 812200 -1584.1059 -1584.1059 -10.20407 -28.536993 20.084984 -22.1602 -1584.1059 0 812300 -1584.1059 -1584.1059 -3.6353793 -5.0063974 -17.641856 11.742115 -1584.1059 0 812400 -1584.1059 -1584.1059 -1.1603727 0.22573166 -1.7972669 -1.9095828 -1584.1059 0 812500 -1584.1059 -1584.1059 1.3193798 1.939872 0.78294709 1.2353203 -1584.1059 0 812600 -1584.1059 -1584.1059 -0.35800957 0.41238472 -0.93939349 -0.54701994 -1584.1059 0 812700 -1584.1059 -1584.1059 0.034219184 0.060071852 0.027363533 0.015222167 -1584.1059 0 812800 -1584.1059 -1584.1059 0.0092801214 -0.020546169 0.044038759 0.0043477746 -1584.1059 0 812872 -1584.1059 -1584.1059 0.040866788 0.037907576 0.051124123 0.033568664 -1584.1059 0 Loop time of 2.39366 on 1 procs for 904 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 = -1584.0017347 -1584.1058991 -1584.1058991 Force two-norm initial, final = 17.2544 8.36926e-05 Force max component initial, final = 16.6307 5.89542e-05 Final line search alpha, max atom move = 1 5.89542e-05 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4879 | 1.4879 | 1.4879 | 0.0 | 62.16 Neigh | 0.56975 | 0.56975 | 0.56975 | 0.0 | 23.80 Comm | 0.10439 | 0.10439 | 0.10439 | 0.0 | 4.36 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.04 Other | | 0.2305 | | | 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: 59460 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59460 Ave neighs/atom = 512.586 Neighbor list builds = 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 : 812872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812872 -1583.2546 -1583.2546 3901.0889 -716.4422 77.017497 12342.691 -1583.2546 0 812900 -1583.3245 -1583.3245 -318.98853 938.03274 -431.26045 -1463.7379 -1583.3245 0 813000 -1583.3314 -1583.3314 24.462879 128.38397 133.08581 -188.08114 -1583.3314 0 813100 -1583.3316 -1583.3316 0.60249944 -10.260898 39.075895 -27.007499 -1583.3316 0 813200 -1583.3316 -1583.3316 -0.97214274 -1.0376162 -0.56173092 -1.3170811 -1583.3316 0 813300 -1583.3317 -1583.3317 0.044024722 0.098775193 -0.030112054 0.063411025 -1583.3317 0 813400 -1583.3317 -1583.3317 -0.0068066157 -0.0076134243 -0.0031283717 -0.0096780511 -1583.3317 0 813500 -1583.3317 -1583.3317 0.00031754204 0.00036917328 0.00017283723 0.00041061561 -1583.3317 0 813600 -1583.3317 -1583.3317 -1.2725236e-08 -8.3508348e-07 1.3133603e-06 -5.1645256e-07 -1583.3317 0 813655 -1583.3317 -1583.3317 -9.4783387e-07 -1.7401481e-06 -6.8875174e-07 -4.1460181e-07 -1583.3317 0 Loop time of 1.76642 on 1 procs for 783 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 = -1583.2545501 -1583.33165036 -1583.33165036 Force two-norm initial, final = 14.7725 2.22806e-09 Force max component initial, final = 14.2339 2.00778e-09 Final line search alpha, max atom move = 1 2.00778e-09 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2234 | 1.2234 | 1.2234 | 0.0 | 69.26 Neigh | 0.31713 | 0.31713 | 0.31713 | 0.0 | 17.95 Comm | 0.06028 | 0.06028 | 0.06028 | 0.0 | 3.41 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.05 Other | | 0.1646 | | | 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: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 207 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 : 813655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813655 -1582.6373 -1582.6373 3226.7398 -738.4954 131.32295 10287.392 -1582.6373 0 813700 -1582.6889 -1582.6889 343.96764 -541.47482 1409.7862 163.59156 -1582.6889 0 813800 -1582.6912 -1582.6912 110.16641 176.48372 13.481496 140.53401 -1582.6912 0 813900 -1582.6914 -1582.6914 -4.0818299 -14.87461 -5.3795651 8.008685 -1582.6914 0 814000 -1582.6914 -1582.6914 0.29198855 1.1440153 0.85686236 -1.124912 -1582.6914 0 814100 -1582.6914 -1582.6914 1.0588567 0.64165557 1.2572572 1.2776573 -1582.6914 0 814200 -1582.6914 -1582.6914 0.048716937 -0.019519816 -0.45925083 0.62492146 -1582.6914 0 814300 -1582.6914 -1582.6914 0.059393303 0.51414957 -0.11146511 -0.22450455 -1582.6914 0 814400 -1582.6914 -1582.6914 0.010764408 0.013556812 0.0067882854 0.011948127 -1582.6914 0 814420 -1582.6914 -1582.6914 -2.5050935e-05 -0.0018398401 0.0030356154 -0.001270928 -1582.6914 0 Loop time of 2.03404 on 1 procs for 765 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 = -1582.63730228 -1582.69139563 -1582.69139563 Force two-norm initial, final = 12.3198 9.05612e-06 Force max component initial, final = 11.8689 3.50349e-06 Final line search alpha, max atom move = 1 3.50349e-06 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4792 | 1.4792 | 1.4792 | 0.0 | 72.72 Neigh | 0.31373 | 0.31373 | 0.31373 | 0.0 | 15.42 Comm | 0.050338 | 0.050338 | 0.050338 | 0.0 | 2.47 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.04 Other | | 0.1898 | | | 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: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 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 : 814420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814420 -1582.1439 -1582.1439 2579.3252 -637.49715 105.52173 8269.951 -1582.1439 0 814500 -1582.1785 -1582.1785 -365.9329 -656.95362 345.73193 -786.577 -1582.1785 0 814600 -1582.1792 -1582.1792 -34.716162 -68.125408 -48.843672 12.820594 -1582.1792 0 814700 -1582.1793 -1582.1793 -2.7603233 -2.4195042 -5.1905166 -0.67094902 -1582.1793 0 814800 -1582.1793 -1582.1793 -3.2640454 -5.3829004 -3.2817487 -1.1274873 -1582.1793 0 814900 -1582.1793 -1582.1793 -0.85215928 -1.8954633 -0.95543456 0.29441997 -1582.1793 0 815000 -1582.1793 -1582.1793 0.10477122 0.11776147 0.064299085 0.13225309 -1582.1793 0 815079 -1582.1793 -1582.1793 -0.04240151 0.0045805621 -0.042481172 -0.08930392 -1582.1793 0 Loop time of 2.60107 on 1 procs for 659 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 = -1582.14392308 -1582.17927038 -1582.17927038 Force two-norm initial, final = 9.90428 0.00011625 Force max component initial, final = 9.54497 0.000103073 Final line search alpha, max atom move = 1 0.000103073 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8056 | 1.8056 | 1.8056 | 0.0 | 69.42 Neigh | 0.47043 | 0.47043 | 0.47043 | 0.0 | 18.09 Comm | 0.12869 | 0.12869 | 0.12869 | 0.0 | 4.95 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.03 Other | | 0.1955 | | | 7.51 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 218 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 : 815079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815079 -1581.7688 -1581.7688 1918.3218 -615.33261 107.29143 6263.0066 -1581.7688 0 815100 -1581.787 -1581.787 -1232.8619 -1043.7201 -2171.3438 -483.5217 -1581.787 0 815200 -1581.7893 -1581.7893 -10.123534 -8.1641895 -8.2499476 -13.956464 -1581.7893 0 815300 -1581.7894 -1581.7894 0.91772813 4.6587536 -2.6816475 0.77607833 -1581.7894 0 815400 -1581.7894 -1581.7894 0.79899781 0.52978089 2.5482931 -0.68108051 -1581.7894 0 815500 -1581.7894 -1581.7894 -0.20760745 0.10356385 0.014276897 -0.7406631 -1581.7894 0 815600 -1581.7894 -1581.7894 -0.062568569 0.16161306 -0.021194949 -0.32812382 -1581.7894 0 815700 -1581.7894 -1581.7894 -0.15648901 -0.68002376 -0.26517449 0.47573123 -1581.7894 0 815800 -1581.7894 -1581.7894 0.020284605 -0.057900647 -0.23835626 0.35711072 -1581.7894 0 815881 -1581.7894 -1581.7894 0.069747694 0.093736013 0.089662973 0.025844097 -1581.7894 0 Loop time of 1.87326 on 1 procs for 802 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 = -1581.76876082 -1581.78943297 -1581.78943297 Force two-norm initial, final = 7.51498 0.000172402 Force max component initial, final = 7.23088 0.000108251 Final line search alpha, max atom move = 1 0.000108251 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3691 | 1.3691 | 1.3691 | 0.0 | 73.08 Neigh | 0.2558 | 0.2558 | 0.2558 | 0.0 | 13.66 Comm | 0.089001 | 0.089001 | 0.089001 | 0.0 | 4.75 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.05 Other | | 0.1582 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 815881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815881 -1581.5065 -1581.5065 1322.5013 -414.5939 7.3425998 4374.7553 -1581.5065 0 815900 -1581.5155 -1581.5155 133.2559 45.510147 213.83565 140.42191 -1581.5155 0 816000 -1581.5168 -1581.5168 -15.403668 -7.8901484 -26.673772 -11.647085 -1581.5168 0 816100 -1581.5168 -1581.5168 0.3417263 1.9742794 -0.99177423 0.042673699 -1581.5168 0 816200 -1581.5168 -1581.5168 -3.5297809 -0.39432697 -1.6765868 -8.5184289 -1581.5168 0 816300 -1581.5168 -1581.5168 0.091676387 0.55897739 -0.19800146 -0.08594677 -1581.5168 0 816400 -1581.5168 -1581.5168 -0.069618428 -0.14122186 -0.028502159 -0.039131267 -1581.5168 0 816500 -1581.5168 -1581.5168 -0.03703413 0.014394199 -0.051246827 -0.074249761 -1581.5168 0 816600 -1581.5168 -1581.5168 0.0009013534 -0.04319495 0.0060168411 0.039882169 -1581.5168 0 816700 -1581.5168 -1581.5168 -0.0020355573 -0.0023606608 -0.0013608258 -0.0023851853 -1581.5168 0 816800 -1581.5168 -1581.5168 -1.038345e-05 -8.8444483e-06 -0.00010277941 8.047351e-05 -1581.5168 0 816900 -1581.5168 -1581.5168 -5.7479828e-07 1.7512547e-07 -6.188503e-07 -1.28067e-06 -1581.5168 0 816961 -1581.5168 -1581.5168 3.1198872e-08 5.588356e-09 4.1540308e-08 4.6467953e-08 -1581.5168 0 Loop time of 2.21769 on 1 procs for 1080 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 = -1581.50654503 -1581.51676023 -1581.51676023 Force two-norm initial, final = 5.24564 1.39027e-10 Force max component initial, final = 5.05204 5.3662e-11 Final line search alpha, max atom move = 1 5.3662e-11 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7583 | 1.7583 | 1.7583 | 0.0 | 79.29 Neigh | 0.18507 | 0.18507 | 0.18507 | 0.0 | 8.35 Comm | 0.07034 | 0.07034 | 0.07034 | 0.0 | 3.17 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0016193 | 0.0016193 | 0.0016193 | 0.0 | 0.07 Other | | 0.202 | | | 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: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 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 : 816961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816961 -1581.353 -1581.353 777.17247 -231.04419 34.113413 2528.4482 -1581.353 0 817000 -1581.3563 -1581.3563 31.433513 -105.68199 93.929116 106.05341 -1581.3563 0 817100 -1581.3565 -1581.3565 6.3109739 14.467077 -11.71341 16.179255 -1581.3565 0 817200 -1581.3566 -1581.3566 -13.521454 -18.089048 0.49649476 -22.971809 -1581.3566 0 817300 -1581.3566 -1581.3566 0.13262633 1.6183514 -1.0106981 -0.20977425 -1581.3566 0 817400 -1581.3566 -1581.3566 0.13848661 -0.054389398 -0.020433311 0.49028253 -1581.3566 0 817500 -1581.3566 -1581.3566 -0.16427071 -0.21782959 -0.018770863 -0.25621167 -1581.3566 0 817600 -1581.3566 -1581.3566 0.0021522477 0.0034928792 -0.0045932926 0.0075571566 -1581.3566 0 817700 -1581.3566 -1581.3566 -0.00085886933 -0.00056844226 -0.0011361308 -0.00087203491 -1581.3566 0 817800 -1581.3566 -1581.3566 -2.2136393e-07 -3.3157614e-07 -1.505119e-07 -1.8200375e-07 -1581.3566 0 817900 -1581.3566 -1581.3566 2.9702878e-08 -1.7800191e-08 1.8102091e-08 8.8806736e-08 -1581.3566 0 817913 -1581.3566 -1581.3566 1.4812716e-07 6.0103417e-08 2.2767507e-07 1.5660298e-07 -1581.3566 0 Loop time of 2.8387 on 1 procs for 952 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 = -1581.35302889 -1581.35655311 -1581.35655311 Force two-norm initial, final = 3.0324 3.46787e-10 Force max component initial, final = 2.92039 2.62992e-10 Final line search alpha, max atom move = 1 2.62992e-10 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.234 | 2.234 | 2.234 | 0.0 | 78.70 Neigh | 0.22703 | 0.22703 | 0.22703 | 0.0 | 8.00 Comm | 0.07548 | 0.07548 | 0.07548 | 0.0 | 2.66 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.0094357 | 0.0094357 | 0.0094357 | 0.0 | 0.33 Other | | 0.2925 | | | 10.30 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: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 124 Dangerous builds = 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 : 817913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817913 -1581.3068 -1581.3068 274.75972 8.697181 45.022823 770.55914 -1581.3068 0 818000 -1581.3072 -1581.3072 5.153784 6.2428139 5.2306122 3.9879258 -1581.3072 0 818100 -1581.3072 -1581.3072 1.2279299 1.0909008 1.1948411 1.3980478 -1581.3072 0 818200 -1581.3072 -1581.3072 0.14816272 0.38289761 0.92028596 -0.85869541 -1581.3072 0 818300 -1581.3072 -1581.3072 0.0060568578 -0.069969422 0.049263498 0.038876497 -1581.3072 0 818400 -1581.3072 -1581.3072 0.032656331 0.03824442 0.018901868 0.040822705 -1581.3072 0 818500 -1581.3072 -1581.3072 9.9270627e-05 0.00044789149 0.00045522259 -0.00060530221 -1581.3072 0 818600 -1581.3072 -1581.3072 0.00076613072 0.0028977733 0.00068419185 -0.001283573 -1581.3072 0 818700 -1581.3072 -1581.3072 4.9443788e-07 5.2073095e-07 5.9816157e-07 3.6442112e-07 -1581.3072 0 818715 -1581.3072 -1581.3072 -1.2509429e-06 -6.497424e-07 -8.3439283e-07 -2.2686933e-06 -1581.3072 0 Loop time of 1.95652 on 1 procs for 802 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 = -1581.30683446 -1581.30717659 -1581.30717659 Force two-norm initial, final = 0.923026 2.92496e-09 Force max component initial, final = 0.890098 2.62066e-09 Final line search alpha, max atom move = 1 2.62066e-09 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.369 | 1.369 | 1.369 | 0.0 | 69.97 Neigh | 0.25731 | 0.25731 | 0.25731 | 0.0 | 13.15 Comm | 0.096606 | 0.096606 | 0.096606 | 0.0 | 4.94 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.05 Other | | 0.2325 | | | 11.89 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 104 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 : 818715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818715 -1581.3675 -1581.3675 -278.32783 89.357538 -32.441302 -891.89972 -1581.3675 0 818800 -1581.368 -1581.368 -0.68135535 1.8185344 -0.88959143 -2.973009 -1581.368 0 818900 -1581.368 -1581.368 0.24095086 0.38345841 0.18522952 0.15416463 -1581.368 0 818923 -1581.368 -1581.368 -0.51024164 -0.52946535 -0.5326831 -0.46857647 -1581.368 0 Loop time of 0.653523 on 1 procs for 208 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 = -1581.36750821 -1581.36798492 -1581.36798492 Force two-norm initial, final = 1.07355 0.00134965 Force max component initial, final = 1.0303 0.000615321 Final line search alpha, max atom move = 1 0.000615321 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44362 | 0.44362 | 0.44362 | 0.0 | 67.88 Neigh | 0.14708 | 0.14708 | 0.14708 | 0.0 | 22.51 Comm | 0.015898 | 0.015898 | 0.015898 | 0.0 | 2.43 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.03 Other | | 0.04668 | | | 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: 59374 ave 59374 max 59374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59374 Ave neighs/atom = 511.845 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 : 818923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818923 -1581.5348 -1581.5348 -807.53278 233.05888 -39.143456 -2616.5138 -1581.5348 0 819000 -1581.5386 -1581.5386 4.2343932 -15.296749 -43.326565 71.326493 -1581.5386 0 819100 -1581.5387 -1581.5387 2.3111361 2.2338962 -0.17045419 4.8699664 -1581.5387 0 819200 -1581.5387 -1581.5387 4.1639441 -3.1773905 7.7505934 7.9186294 -1581.5387 0 819300 -1581.5387 -1581.5387 0.11372811 0.039971391 0.21548952 0.085723418 -1581.5387 0 819400 -1581.5387 -1581.5387 0.015032571 0.08952212 -0.039642228 -0.0047821798 -1581.5387 0 819500 -1581.5387 -1581.5387 0.0051684285 -0.0023991885 0.0042984029 0.013606071 -1581.5387 0 819600 -1581.5387 -1581.5387 0.00046522897 0.00061168391 0.0012655016 -0.00048149861 -1581.5387 0 819648 -1581.5387 -1581.5387 -5.2827297e-05 -0.00018610216 -0.00011077109 0.00013839136 -1581.5387 0 Loop time of 2.15071 on 1 procs for 725 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 = -1581.53477966 -1581.53868124 -1581.53868124 Force two-norm initial, final = 3.13511 4.61284e-07 Force max component initial, final = 3.02241 2.14947e-07 Final line search alpha, max atom move = 1 2.14947e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5695 | 1.5695 | 1.5695 | 0.0 | 72.98 Neigh | 0.28249 | 0.28249 | 0.28249 | 0.0 | 13.13 Comm | 0.12424 | 0.12424 | 0.12424 | 0.0 | 5.78 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.04 Other | | 0.1735 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 154 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819648 -1581.8114 -1581.8114 -1318.9054 337.14097 -32.511705 -4261.3455 -1581.8114 0 819700 -1581.8215 -1581.8215 201.33131 30.128125 273.28879 300.577 -1581.8215 0 819800 -1581.822 -1581.822 8.2472666 10.678578 -4.8857039 18.948926 -1581.822 0 819900 -1581.822 -1581.822 2.3912592 4.8467562 -1.7695229 4.0965444 -1581.822 0 820000 -1581.822 -1581.822 0.041190814 -0.62586472 0.25052907 0.4989081 -1581.822 0 820100 -1581.822 -1581.822 1.9245885 2.2749463 1.0182916 2.4805276 -1581.822 0 820200 -1581.822 -1581.822 5.9490179e-05 -0.0024797998 -0.00058868335 0.0032469537 -1581.822 0 820300 -1581.822 -1581.822 -0.00072686179 -0.0010819163 -0.00025243078 -0.00084623828 -1581.822 0 820400 -1581.822 -1581.822 -1.1183453e-07 -8.7738916e-07 1.1556123e-07 4.2632436e-07 -1581.822 0 820461 -1581.822 -1581.822 -1.4803467e-08 -8.728114e-09 -1.770457e-08 -1.7977718e-08 -1581.822 0 Loop time of 2.88664 on 1 procs for 813 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 = -1581.81142807 -1581.82200404 -1581.82200404 Force two-norm initial, final = 5.10207 4.47746e-11 Force max component initial, final = 4.92187 2.07642e-11 Final line search alpha, max atom move = 1 2.07642e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1541 | 2.1541 | 2.1541 | 0.0 | 74.62 Neigh | 0.39533 | 0.39533 | 0.39533 | 0.0 | 13.70 Comm | 0.10055 | 0.10055 | 0.10055 | 0.0 | 3.48 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.04 Other | | 0.2354 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 169 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 : 820461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820461 -1582.2018 -1582.2018 -1829.5563 483.22564 -90.802491 -5881.0922 -1582.2018 0 820500 -1582.2206 -1582.2206 669.23911 635.10381 926.1405 446.47301 -1582.2206 0 820600 -1582.2224 -1582.2224 -3.2505303 0.20058153 -2.8090952 -7.1430774 -1582.2224 0 820700 -1582.2224 -1582.2224 4.9996131 5.6771064 8.9694324 0.35230058 -1582.2224 0 820800 -1582.2224 -1582.2224 -1.1212074 -3.4357868 -1.2560376 1.3282023 -1582.2224 0 820900 -1582.2224 -1582.2224 -0.2580192 -0.46544477 0.041413639 -0.35002646 -1582.2224 0 821000 -1582.2224 -1582.2224 -0.011563785 -0.036625907 -0.014072569 0.01600712 -1582.2224 0 821100 -1582.2224 -1582.2224 -0.0022438674 0.0045677568 -0.0082143211 -0.003085038 -1582.2224 0 821200 -1582.2224 -1582.2224 -0.00091345907 -0.00085384089 -0.00097874984 -0.00090778647 -1582.2224 0 821300 -1582.2224 -1582.2224 -2.0872024e-08 -2.9336413e-08 -6.2039492e-08 2.8759834e-08 -1582.2224 0 821311 -1582.2224 -1582.2224 -1.2484042e-07 -2.4863121e-07 -1.3704196e-07 1.1151923e-08 -1582.2224 0 Loop time of 2.05084 on 1 procs for 850 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 = -1582.20184016 -1582.2224041 -1582.2224041 Force two-norm initial, final = 7.04429 3.40157e-10 Force max component initial, final = 6.79146 2.8704e-10 Final line search alpha, max atom move = 1 2.8704e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4625 | 1.4625 | 1.4625 | 0.0 | 71.31 Neigh | 0.33136 | 0.33136 | 0.33136 | 0.0 | 16.16 Comm | 0.094633 | 0.094633 | 0.094633 | 0.0 | 4.61 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.05 Other | | 0.1612 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 821311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821311 -1582.7117 -1582.7117 -2308.1851 583.97404 -81.549786 -7426.9796 -1582.7117 0 821400 -1582.7449 -1582.7449 -302.72214 -256.66343 -772.03031 120.52733 -1582.7449 0 821500 -1582.7454 -1582.7454 27.560595 21.65627 54.351695 6.6738197 -1582.7454 0 821600 -1582.7454 -1582.7454 -0.98473291 7.3873823 -6.4181856 -3.9233955 -1582.7454 0 821700 -1582.7454 -1582.7454 -2.1858221 -1.8628188 -9.7034099 5.0087625 -1582.7454 0 821800 -1582.7454 -1582.7454 -0.083328064 -0.0049235673 -0.12960925 -0.11545137 -1582.7454 0 821900 -1582.7454 -1582.7454 0.080745479 -0.11098496 0.014690272 0.33853112 -1582.7454 0 822000 -1582.7454 -1582.7454 0.0046902356 0.015321072 -0.0025922141 0.0013418494 -1582.7454 0 822074 -1582.7454 -1582.7454 -0.00040249102 0.0087308365 -0.0078202935 -0.0021180161 -1582.7454 0 Loop time of 1.98729 on 1 procs for 763 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 = -1582.71165323 -1582.74543173 -1582.74543173 Force two-norm initial, final = 8.89767 1.38637e-05 Force max component initial, final = 8.5745 1.00763e-05 Final line search alpha, max atom move = 1 1.00763e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4237 | 1.4237 | 1.4237 | 0.0 | 71.64 Neigh | 0.3556 | 0.3556 | 0.3556 | 0.0 | 17.89 Comm | 0.059013 | 0.059013 | 0.059013 | 0.0 | 2.97 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.04 Other | | 0.1479 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 232 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822074 -1583.3465 -1583.3465 -2865.0773 567.57028 -123.17889 -9039.6233 -1583.3465 0 822100 -1583.3908 -1583.3908 133.36501 -606.09614 1054.7887 -48.597543 -1583.3908 0 822200 -1583.3969 -1583.3969 20.129759 -16.584087 55.341215 21.63215 -1583.3969 0 822300 -1583.3972 -1583.3972 -14.364736 -29.710746 7.4822195 -20.86568 -1583.3972 0 822400 -1583.3972 -1583.3972 3.330661 4.0917563 6.0792284 -0.17900178 -1583.3972 0 822500 -1583.3972 -1583.3972 0.94909692 3.5371028 -3.6914462 3.0016342 -1583.3972 0 822600 -1583.3972 -1583.3972 0.18099922 0.27687058 0.088843421 0.17728365 -1583.3972 0 822700 -1583.3972 -1583.3972 -0.0076858848 -0.016205008 0.0082331649 -0.015085811 -1583.3972 0 822800 -1583.3972 -1583.3972 -6.3194178e-07 -0.00013957381 0.00012878416 8.8938187e-06 -1583.3972 0 822900 -1583.3972 -1583.3972 8.5172782e-09 -3.1340677e-08 -9.0450828e-08 1.4734334e-07 -1583.3972 0 822912 -1583.3972 -1583.3972 -1.9009695e-08 -3.5249243e-08 -4.8990913e-08 2.7211071e-08 -1583.3972 0 Loop time of 2.0421 on 1 procs for 838 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 = -1583.34649817 -1583.39723026 -1583.39723026 Force two-norm initial, final = 10.8166 2.93368e-10 Force max component initial, final = 10.433 7.07394e-11 Final line search alpha, max atom move = 1 7.07394e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4138 | 1.4138 | 1.4138 | 0.0 | 69.23 Neigh | 0.38914 | 0.38914 | 0.38914 | 0.0 | 19.06 Comm | 0.060061 | 0.060061 | 0.060061 | 0.0 | 2.94 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.04 Other | | 0.178 | | | 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: 59394 ave 59394 max 59394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59394 Ave neighs/atom = 512.017 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 : 822912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822912 -1584.1123 -1584.1123 -3363.1537 560.28064 -104.30826 -10545.433 -1584.1123 0 823000 -1584.1817 -1584.1817 -704.91302 -218.02015 -1566.5311 -330.18778 -1584.1817 0 823100 -1584.183 -1584.183 -15.762858 -24.639732 -10.683419 -11.965422 -1584.183 0 823200 -1584.183 -1584.183 3.3627227 18.149877 -20.041382 11.979673 -1584.183 0 823300 -1584.183 -1584.183 1.0277266 1.1161455 2.2432514 -0.27621704 -1584.183 0 823400 -1584.183 -1584.183 0.43088931 0.73031901 0.6635365 -0.10118759 -1584.183 0 823500 -1584.183 -1584.183 -0.12388649 -0.07183483 0.052530037 -0.35235469 -1584.183 0 823502 -1584.183 -1584.183 0.067655014 0.093634246 -0.52135423 0.63068503 -1584.183 0 Loop time of 1.52965 on 1 procs for 590 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 = -1584.11228322 -1584.18299488 -1584.18299488 Force two-norm initial, final = 12.6145 0.000994555 Force max component initial, final = 12.1662 0.000727619 Final line search alpha, max atom move = 1 0.000727619 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0281 | 1.0281 | 1.0281 | 0.0 | 67.21 Neigh | 0.31981 | 0.31981 | 0.31981 | 0.0 | 20.91 Comm | 0.045576 | 0.045576 | 0.045576 | 0.0 | 2.98 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.04 Other | | 0.1354 | | | 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: 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 = 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 : 823502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823502 -1585.0125 -1585.0125 -3857.8795 466.07717 -84.215294 -11955.5 -1585.0125 0 823600 -1585.105 -1585.105 107.07213 121.46494 209.43569 -9.6842519 -1585.105 0 823700 -1585.1056 -1585.1056 11.519909 26.273348 1.0871258 7.1992533 -1585.1056 0 823800 -1585.1056 -1585.1056 -0.080208999 -21.253133 20.859737 0.1527687 -1585.1056 0 823900 -1585.1056 -1585.1056 1.3547782 -2.3097401 4.0626046 2.3114703 -1585.1056 0 824000 -1585.1056 -1585.1056 0.82041136 0.086014247 2.7105932 -0.33537334 -1585.1056 0 824100 -1585.1056 -1585.1056 -0.24497923 -0.30579423 -0.58747817 0.15833472 -1585.1056 0 824143 -1585.1056 -1585.1056 -0.040337926 -0.32322727 -0.10729325 0.30950674 -1585.1056 0 Loop time of 2.11693 on 1 procs for 641 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 = -1585.01252854 -1585.10562173 -1585.10562173 Force two-norm initial, final = 14.2969 0.000554404 Force max component initial, final = 13.7867 0.000372516 Final line search alpha, max atom move = 1 0.000372516 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4351 | 1.4351 | 1.4351 | 0.0 | 67.79 Neigh | 0.4033 | 0.4033 | 0.4033 | 0.0 | 19.05 Comm | 0.085311 | 0.085311 | 0.085311 | 0.0 | 4.03 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.04 Other | | 0.1923 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 824143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824143 -1586.0461 -1586.0461 -4304.8167 310.86707 7.2100422 -13232.527 -1586.0461 0 824200 -1586.1568 -1586.1568 -130.61109 -232.44132 135.18908 -294.58105 -1586.1568 0 824300 -1586.1618 -1586.1618 -384.23111 -413.52072 -196.88567 -542.28694 -1586.1618 0 824400 -1586.1621 -1586.1621 2.7520635 2.7673593 2.616596 2.8722352 -1586.1621 0 824500 -1586.1621 -1586.1621 1.6727156 0.96696616 -0.88052354 4.931704 -1586.1621 0 824600 -1586.1621 -1586.1621 0.29731523 0.1186635 1.1508547 -0.37757255 -1586.1621 0 824700 -1586.1621 -1586.1621 0.080238727 0.063553495 0.14528231 0.031880371 -1586.1621 0 824800 -1586.1621 -1586.1621 0.0032230503 0.0035527318 0.0032002208 0.0029161982 -1586.1621 0 824900 -1586.1621 -1586.1621 1.9429214e-06 -2.9313238e-05 5.2999959e-05 -1.7857956e-05 -1586.1621 0 824923 -1586.1621 -1586.1621 -1.3800404e-07 -1.7792094e-07 -1.3258498e-07 -1.0350619e-07 -1586.1621 0 Loop time of 2.47884 on 1 procs for 780 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 = -1586.04613938 -1586.16213833 -1586.16213833 Force two-norm initial, final = 15.8187 6.07415e-10 Force max component initial, final = 15.2514 2.04933e-10 Final line search alpha, max atom move = 1 2.04933e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8168 | 1.8168 | 1.8168 | 0.0 | 73.29 Neigh | 0.3348 | 0.3348 | 0.3348 | 0.0 | 13.51 Comm | 0.11042 | 0.11042 | 0.11042 | 0.0 | 4.45 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.03 Other | | 0.2158 | | | 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 238 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824923 -1587.1966 -1587.1966 -4718.124 -34.914861 29.845302 -14149.302 -1587.1966 0 825000 -1587.3293 -1587.3293 -627.07592 -423.76425 -382.40969 -1075.0538 -1587.3293 0 825100 -1587.3328 -1587.3328 0.31175704 -33.597015 40.629773 -6.0974876 -1587.3328 0 825200 -1587.3329 -1587.3329 -5.2971766 -9.2553685 0.92763043 -7.5637917 -1587.3329 0 825300 -1587.3329 -1587.3329 -7.7398715 -6.1985648 -5.5822446 -11.438805 -1587.3329 0 825400 -1587.3329 -1587.3329 0.3730016 -0.26276499 1.2030099 0.17875987 -1587.3329 0 825500 -1587.3329 -1587.3329 -0.052736531 0.34193011 -0.45447737 -0.045662329 -1587.3329 0 825600 -1587.3329 -1587.3329 -0.60176213 -0.47158708 -1.0001208 -0.33357851 -1587.3329 0 825700 -1587.3329 -1587.3329 -0.013346674 -0.065198356 -0.029657174 0.054815506 -1587.3329 0 825800 -1587.3329 -1587.3329 -0.013408788 -0.036975705 0.058937813 -0.062188472 -1587.3329 0 825900 -1587.3329 -1587.3329 -0.00052776136 0.0057277262 0.010734348 -0.018045358 -1587.3329 0 826000 -1587.3329 -1587.3329 -0.00030549055 -0.0020443538 -0.0019811644 0.0031090466 -1587.3329 0 826092 -1587.3329 -1587.3329 0.00010975716 0.00010627565 9.9861322e-05 0.00012313452 -1587.3329 0 Loop time of 3.31276 on 1 procs for 1169 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 = -1587.19661435 -1587.33286184 -1587.33286184 Force two-norm initial, final = 16.9192 2.30054e-07 Force max component initial, final = 16.299 1.41849e-07 Final line search alpha, max atom move = 1 1.41849e-07 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3532 | 2.3532 | 2.3532 | 0.0 | 71.03 Neigh | 0.52675 | 0.52675 | 0.52675 | 0.0 | 15.90 Comm | 0.11156 | 0.11156 | 0.11156 | 0.0 | 3.37 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.001415 | 0.001415 | 0.001415 | 0.0 | 0.04 Other | | 0.3196 | | | 9.65 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: 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 = 266 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 : 826092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826092 -1588.4274 -1588.4274 -4890.8603 -462.25108 261.98297 -14472.313 -1588.4274 0 826100 -1588.5261 -1588.5261 -1485.7043 -202.7336 -492.81853 -3761.5607 -1588.5261 0 826200 -1588.5713 -1588.5713 -100.81676 -50.19757 -149.34108 -102.91164 -1588.5713 0 826300 -1588.5732 -1588.5732 16.571397 7.4787176 31.115081 11.120393 -1588.5732 0 826400 -1588.5732 -1588.5732 -11.312077 -11.651412 -3.2852954 -18.999525 -1588.5732 0 826500 -1588.5732 -1588.5732 0.77788641 -1.5305996 2.1408431 1.7234157 -1588.5732 0 826600 -1588.5732 -1588.5732 0.069763101 -1.4183506 1.7298325 -0.10219263 -1588.5732 0 826700 -1588.5732 -1588.5732 -0.18309197 0.16887958 -0.81398667 0.095831184 -1588.5732 0 826800 -1588.5732 -1588.5732 0.65707451 0.62093997 0.91821989 0.43206368 -1588.5732 0 826900 -1588.5732 -1588.5732 0.0050731934 0.021581215 -0.002963263 -0.0033983716 -1588.5732 0 827000 -1588.5732 -1588.5732 0.027044076 0.038081159 0.022824507 0.020226563 -1588.5732 0 827100 -1588.5732 -1588.5732 0.0096720275 0.020555664 0.0032880832 0.005172335 -1588.5732 0 827154 -1588.5732 -1588.5732 0.00026600728 0.00023225544 0.0001983121 0.00036745429 -1588.5732 0 Loop time of 2.77693 on 1 procs for 1062 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 = -1588.42739075 -1588.5732374 -1588.5732374 Force two-norm initial, final = 17.3302 1.36271e-06 Force max component initial, final = 16.6611 4.23058e-07 Final line search alpha, max atom move = 1 4.23058e-07 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0285 | 2.0285 | 2.0285 | 0.0 | 73.05 Neigh | 0.3848 | 0.3848 | 0.3848 | 0.0 | 13.86 Comm | 0.080203 | 0.080203 | 0.080203 | 0.0 | 2.89 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.01 Modify | 0.0012228 | 0.0012228 | 0.0012228 | 0.0 | 0.04 Other | | 0.282 | | | 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: 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 = 267 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 : 827154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827154 -1589.663 -1589.663 -4831.6768 -1066.6309 550.60313 -13979.003 -1589.663 0 827200 -1589.7932 -1589.7932 963.81171 2886.4416 -622.21971 627.21319 -1589.7932 0 827300 -1589.8012 -1589.8012 -179.1188 -189.6311 -201.24254 -146.48277 -1589.8012 0 827400 -1589.8014 -1589.8014 -39.873781 -76.81583 -18.512081 -24.293431 -1589.8014 0 827500 -1589.8014 -1589.8014 -37.47805 -27.203948 -83.633503 -1.5966991 -1589.8014 0 827600 -1589.8014 -1589.8014 -1.0783698 -0.56540206 -2.6895204 0.019813143 -1589.8014 0 827700 -1589.8014 -1589.8014 -1.7937315 -2.8625003 -0.46102535 -2.0576689 -1589.8014 0 827800 -1589.8014 -1589.8014 -0.63193486 0.43131746 -1.37559 -0.95153205 -1589.8014 0 827900 -1589.8014 -1589.8014 -0.33942482 -0.19830934 -0.51567229 -0.30429284 -1589.8014 0 828000 -1589.8014 -1589.8014 -0.0089785481 -0.0051368747 -0.016381422 -0.0054173471 -1589.8014 0 828100 -1589.8014 -1589.8014 -9.5298005e-05 0.00013693635 -0.00018642277 -0.0002364076 -1589.8014 0 828200 -1589.8014 -1589.8014 -1.0719496e-06 2.1652906e-07 -3.7763997e-06 3.4402192e-07 -1589.8014 0 828253 -1589.8014 -1589.8014 6.1761385e-06 1.5434014e-06 1.1703312e-05 5.2817018e-06 -1589.8014 0 Loop time of 3.3798 on 1 procs for 1099 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 = -1589.66299142 -1589.80144606 -1589.80144606 Force two-norm initial, final = 16.7967 1.49274e-08 Force max component initial, final = 16.0836 1.34579e-08 Final line search alpha, max atom move = 1 1.34579e-08 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6302 | 2.6302 | 2.6302 | 0.0 | 77.82 Neigh | 0.37238 | 0.37238 | 0.37238 | 0.0 | 11.02 Comm | 0.1061 | 0.1061 | 0.1061 | 0.0 | 3.14 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.01 Modify | 0.0012226 | 0.0012226 | 0.0012226 | 0.0 | 0.04 Other | | 0.2696 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 289 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 : 828253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828253 -1590.7856 -1590.7856 -4319.5687 -1742.7652 1075.4318 -12291.373 -1590.7856 0 828300 -1590.8862 -1590.8862 213.16197 1343.3386 27.282256 -731.13493 -1590.8862 0 828400 -1590.8921 -1590.8921 216.7465 161.04842 156.9534 332.23768 -1590.8921 0 828500 -1590.8923 -1590.8923 -10.087371 -4.168836 -7.3423682 -18.750908 -1590.8923 0 828600 -1590.8923 -1590.8923 -2.1864648 -1.5374759 -7.2214269 2.1995083 -1590.8923 0 828700 -1590.8923 -1590.8923 -0.85939051 -0.93526943 -1.4269983 -0.21590382 -1590.8923 0 828800 -1590.8923 -1590.8923 -0.0050882771 0.025046641 0.072015214 -0.11232669 -1590.8923 0 828900 -1590.8923 -1590.8923 0.013636042 0.093691876 0.007943343 -0.060727094 -1590.8923 0 829000 -1590.8923 -1590.8923 0.0014599341 0.016565325 -0.02007209 0.0078865676 -1590.8923 0 829100 -1590.8923 -1590.8923 0.00052186803 0.00057310055 0.00064683846 0.00034566509 -1590.8923 0 829200 -1590.8923 -1590.8923 -1.2142393e-07 -4.4746553e-07 4.4073303e-07 -3.5753929e-07 -1590.8923 0 829277 -1590.8923 -1590.8923 -9.4659642e-08 -3.2194722e-07 -8.0970279e-08 1.1893857e-07 -1590.8923 0 Loop time of 2.61049 on 1 procs for 1024 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 = -1590.78558433 -1590.8923234 -1590.8923234 Force two-norm initial, final = 14.9119 4.19382e-10 Force max component initial, final = 14.1339 3.70011e-10 Final line search alpha, max atom move = 1 3.70011e-10 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.98 | 1.98 | 1.98 | 0.0 | 75.85 Neigh | 0.31549 | 0.31549 | 0.31549 | 0.0 | 12.09 Comm | 0.091344 | 0.091344 | 0.091344 | 0.0 | 3.50 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.04 Other | | 0.2224 | | | 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: 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 = 215 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829277 -1591.6371 -1591.6371 -3176.6637 -2366.8369 1772.1539 -8935.3081 -1591.6371 0 829300 -1591.6871 -1591.6871 -354.59383 -256.75598 -674.49832 -132.5272 -1591.6871 0 829400 -1591.6937 -1591.6937 85.353132 160.45288 10.868678 84.737833 -1591.6937 0 829500 -1591.694 -1591.694 1.3513517 0.055384973 3.1465395 0.85213076 -1591.694 0 829600 -1591.694 -1591.694 4.8882218 9.7142539 5.7606092 -0.81019758 -1591.694 0 829700 -1591.694 -1591.694 -3.7607268 -12.032126 -1.1652495 1.9151954 -1591.694 0 829800 -1591.694 -1591.694 0.15507488 0.20088345 0.12340861 0.14093259 -1591.694 0 829900 -1591.694 -1591.694 -0.077961415 -0.23509161 0.027383693 -0.026176332 -1591.694 0 830000 -1591.694 -1591.694 -0.027071101 -0.028468999 -0.021973922 -0.030770383 -1591.694 0 830100 -1591.694 -1591.694 -4.8352786e-07 -4.8720816e-06 2.4856007e-06 9.3589728e-07 -1591.694 0 830200 -1591.694 -1591.694 1.7756961e-07 3.2542463e-07 1.5233449e-07 5.4949717e-08 -1591.694 0 830242 -1591.694 -1591.694 -5.5023474e-09 6.4212818e-08 4.5717271e-09 -8.5291587e-08 -1591.694 0 Loop time of 2.79335 on 1 procs for 965 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 = -1591.63707579 -1591.69399382 -1591.69399382 Force two-norm initial, final = 11.2472 1.31826e-10 Force max component initial, final = 10.2699 9.80392e-11 Final line search alpha, max atom move = 1 9.80392e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0632 | 2.0632 | 2.0632 | 0.0 | 73.86 Neigh | 0.41903 | 0.41903 | 0.41903 | 0.0 | 15.00 Comm | 0.082887 | 0.082887 | 0.082887 | 0.0 | 2.97 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.01 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.04 Other | | 0.2268 | | | 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: 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 = 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 : 830242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830242 -1592.0769 -1592.0769 -1792.1708 -3056.2924 2436.7015 -4756.9216 -1592.0769 0 830300 -1592.0913 -1592.0913 -143.32917 -228.62132 -177.61178 -23.754421 -1592.0913 0 830400 -1592.0917 -1592.0917 3.8435473 9.9722682 2.6959406 -1.137567 -1592.0917 0 830500 -1592.0917 -1592.0917 -5.201469 9.0667892 -10.010354 -14.660842 -1592.0917 0 830600 -1592.0917 -1592.0917 -1.8632301 -2.5063464 -3.9294738 0.84612994 -1592.0917 0 830700 -1592.0917 -1592.0917 0.11481895 0.3040906 0.20422985 -0.16386359 -1592.0917 0 830800 -1592.0917 -1592.0917 0.029732041 0.0037929402 0.036455886 0.048947297 -1592.0917 0 830841 -1592.0917 -1592.0917 -0.012189858 0.033244944 -0.11954625 0.049731728 -1592.0917 0 Loop time of 2.00234 on 1 procs for 599 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 = -1592.07693755 -1592.09171584 -1592.09171584 Force two-norm initial, final = 7.24483 0.000157276 Force max component initial, final = 5.46559 0.000137306 Final line search alpha, max atom move = 1 0.000137306 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3142 | 1.3142 | 1.3142 | 0.0 | 65.63 Neigh | 0.4381 | 0.4381 | 0.4381 | 0.0 | 21.88 Comm | 0.060793 | 0.060793 | 0.060793 | 0.0 | 3.04 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.04 Other | | 0.1883 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 830841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830841 -1592.0671 -1592.0671 76.044512 -3158.8957 3016.4081 370.62108 -1592.0671 0 830900 -1592.068 -1592.068 6.064972 2.1142756 10.648523 5.4321175 -1592.068 0 831000 -1592.068 -1592.068 -1.6095902 -3.527541 -3.7815545 2.4803248 -1592.068 0 831100 -1592.068 -1592.068 -0.14717746 -1.0234234 0.75302958 -0.17113858 -1592.068 0 831200 -1592.068 -1592.068 -0.050270142 -0.11454219 -0.12014857 0.08388033 -1592.068 0 831300 -1592.068 -1592.068 -0.089291572 0.016147299 -0.16281604 -0.12120598 -1592.068 0 831363 -1592.068 -1592.068 0.014765784 -0.0040359619 0.010608396 0.037724918 -1592.068 0 Loop time of 1.19316 on 1 procs for 522 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 = -1592.06713748 -1592.06799439 -1592.06799439 Force two-norm initial, final = 5.03726 4.5604e-05 Force max component initial, final = 3.62887 4.33371e-05 Final line search alpha, max atom move = 1 4.33371e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9183 | 0.9183 | 0.9183 | 0.0 | 76.96 Neigh | 0.13715 | 0.13715 | 0.13715 | 0.0 | 11.49 Comm | 0.036566 | 0.036566 | 0.036566 | 0.0 | 3.06 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.05 Other | | 0.1004 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 831363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831363 -1591.6984 -1591.6984 1556.5716 -3051.4305 3294.5146 4426.6308 -1591.6984 0 831400 -1591.7106 -1591.7106 80.014788 -143.73179 253.26385 130.51231 -1591.7106 0 831500 -1591.7115 -1591.7115 21.555393 29.092266 31.173044 4.4008693 -1591.7115 0 831600 -1591.7115 -1591.7115 -0.42235235 0.36541537 -2.7492806 1.1168082 -1591.7115 0 831700 -1591.7115 -1591.7115 -0.48366035 0.29520019 0.24278991 -1.9889711 -1591.7115 0 831800 -1591.7115 -1591.7115 0.27403504 1.1902633 0.83096467 -1.1991228 -1591.7115 0 831900 -1591.7115 -1591.7115 0.47229647 0.084845234 0.31889373 1.0131504 -1591.7115 0 832000 -1591.7115 -1591.7115 0.34718672 0.3906265 0.31879413 0.33213953 -1591.7115 0 832100 -1591.7115 -1591.7115 0.032714281 0.075072167 -0.0768733 0.099943977 -1591.7115 0 832200 -1591.7115 -1591.7115 0.020758461 0.047571745 0.025247565 -0.010543927 -1591.7115 0 832300 -1591.7115 -1591.7115 0.0015681623 0.0028931232 -0.00046282965 0.0022741933 -1591.7115 0 832400 -1591.7115 -1591.7115 0.0057263909 0.0035033794 0.0119037 0.0017720931 -1591.7115 0 832500 -1591.7115 -1591.7115 5.5670434e-07 4.412325e-07 4.7817056e-07 7.5070996e-07 -1591.7115 0 832600 -1591.7115 -1591.7115 -2.1692915e-08 -3.5103497e-08 4.1033613e-09 -3.407861e-08 -1591.7115 0 832610 -1591.7115 -1591.7115 -2.1954208e-08 -4.6225466e-08 2.184802e-09 -2.1821961e-08 -1591.7115 0 Loop time of 3.53045 on 1 procs for 1247 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 = -1591.69844256 -1591.71150655 -1591.71150655 Force two-norm initial, final = 7.40537 8.94192e-11 Force max component initial, final = 5.08526 5.31233e-11 Final line search alpha, max atom move = 1 5.31233e-11 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.784 | 2.784 | 2.784 | 0.0 | 78.86 Neigh | 0.25198 | 0.25198 | 0.25198 | 0.0 | 7.14 Comm | 0.15664 | 0.15664 | 0.15664 | 0.0 | 4.44 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.01 Modify | 0.0015209 | 0.0015209 | 0.0015209 | 0.0 | 0.04 Other | | 0.336 | | | 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: 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 = 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 : 832610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832610 -1591.1311 -1591.1311 2512.5119 -2719.8504 3279.1124 6978.2738 -1591.1311 0 832700 -1591.1608 -1591.1608 -34.497722 -41.294521 -46.401809 -15.796837 -1591.1608 0 832800 -1591.161 -1591.161 -5.7690387 -2.8591447 -9.1988112 -5.2491602 -1591.161 0 832900 -1591.161 -1591.161 -1.3400043 0.72236118 -2.056431 -2.6859432 -1591.161 0 833000 -1591.161 -1591.161 -0.64699523 -1.6772714 1.0605207 -1.324235 -1591.161 0 833100 -1591.161 -1591.161 -0.076517896 -0.43871082 0.73628146 -0.52712434 -1591.161 0 833192 -1591.161 -1591.161 0.011572915 0.014920702 0.027798957 -0.0080009134 -1591.161 0 Loop time of 1.65779 on 1 procs for 582 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 = -1591.13114227 -1591.16100844 -1591.16100844 Force two-norm initial, final = 9.69564 4.72374e-05 Force max component initial, final = 8.01768 3.19424e-05 Final line search alpha, max atom move = 1 3.19424e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1892 | 1.1892 | 1.1892 | 0.0 | 71.73 Neigh | 0.2737 | 0.2737 | 0.2737 | 0.0 | 16.51 Comm | 0.076345 | 0.076345 | 0.076345 | 0.0 | 4.61 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.04 Other | | 0.1178 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 833192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833192 -1590.5083 -1590.5083 2832.0595 -2328.1381 2952.2574 7872.0592 -1590.5083 0 833200 -1590.5341 -1590.5341 1552.9343 3152.6222 1025.6189 480.56183 -1590.5341 0 833300 -1590.5452 -1590.5452 -237.5793 -424.86224 -223.21607 -64.659606 -1590.5452 0 833400 -1590.5456 -1590.5456 4.3067288 -1.0692127 -6.5073805 20.49678 -1590.5456 0 833500 -1590.5456 -1590.5456 -2.9079593 -4.8580116 1.0109421 -4.8768084 -1590.5456 0 833600 -1590.5456 -1590.5456 -0.052323157 -0.69546406 0.026662277 0.51183231 -1590.5456 0 833700 -1590.5456 -1590.5456 0.03007188 0.11163374 0.029811837 -0.051229931 -1590.5456 0 833800 -1590.5456 -1590.5456 1.9042104e-06 0.0001137025 0.00018079447 -0.00028878435 -1590.5456 0 833900 -1590.5456 -1590.5456 2.4122111e-07 -3.1672157e-07 -2.6848426e-08 1.0672333e-06 -1590.5456 0 833904 -1590.5456 -1590.5456 4.2864775e-07 7.7120262e-06 -1.0855816e-05 4.4297328e-06 -1590.5456 0 Loop time of 2.11073 on 1 procs for 712 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 = -1590.50832012 -1590.54555559 -1590.54555559 Force two-norm initial, final = 10.383 1.62252e-08 Force max component initial, final = 9.04669 1.24777e-08 Final line search alpha, max atom move = 1 1.24777e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4348 | 1.4348 | 1.4348 | 0.0 | 67.98 Neigh | 0.42958 | 0.42958 | 0.42958 | 0.0 | 20.35 Comm | 0.092105 | 0.092105 | 0.092105 | 0.0 | 4.36 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.04 Other | | 0.1532 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 192 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833904 -1589.9218 -1589.9218 2725.5309 -1903.2114 2479.5334 7600.2707 -1589.9218 0 834000 -1589.9555 -1589.9555 -60.886008 146.92088 35.601253 -365.18015 -1589.9555 0 834100 -1589.956 -1589.956 6.0498284 66.960686 -26.415302 -22.395899 -1589.956 0 834200 -1589.9561 -1589.9561 -38.116269 -73.882243 -2.4733454 -37.993218 -1589.9561 0 834300 -1589.9561 -1589.9561 -0.41300228 -0.26929341 -0.25900058 -0.71071287 -1589.9561 0 834400 -1589.9561 -1589.9561 0.015592525 -0.031995217 -0.22771434 0.30648713 -1589.9561 0 834500 -1589.9561 -1589.9561 0.070092653 0.066281698 0.070704386 0.073291874 -1589.9561 0 834600 -1589.9561 -1589.9561 -0.00075110026 4.6654926e-05 -0.00086342175 -0.0014365339 -1589.9561 0 834700 -1589.9561 -1589.9561 6.3760514e-06 1.4467561e-05 1.2012372e-05 -7.3517786e-06 -1589.9561 0 834787 -1589.9561 -1589.9561 -8.8456826e-08 -1.5933968e-07 -8.5401275e-08 -2.0629519e-08 -1589.9561 0 Loop time of 2.3145 on 1 procs for 883 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 = -1589.92181146 -1589.95607809 -1589.95607809 Force two-norm initial, final = 9.7948 2.21509e-10 Force max component initial, final = 8.73669 1.83234e-10 Final line search alpha, max atom move = 1 1.83234e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5655 | 1.5655 | 1.5655 | 0.0 | 67.64 Neigh | 0.43256 | 0.43256 | 0.43256 | 0.0 | 18.69 Comm | 0.12881 | 0.12881 | 0.12881 | 0.0 | 5.57 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.04 Other | | 0.1864 | | | 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: 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 = 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 : 834787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834787 -1589.4222 -1589.4222 2355.1625 -1497.0328 1997.2427 6565.2774 -1589.4222 0 834800 -1589.4427 -1589.4427 303.52645 102.7293 517.00511 290.84495 -1589.4427 0 834900 -1589.4475 -1589.4475 -19.666424 -36.983743 -42.28015 20.26462 -1589.4475 0 835000 -1589.4476 -1589.4476 -2.5155342 -0.34913125 -7.3334042 0.1359329 -1589.4476 0 835100 -1589.4476 -1589.4476 -3.2056136 -1.4714872 -1.472417 -6.6729367 -1589.4476 0 835200 -1589.4476 -1589.4476 -0.08585019 0.031722026 0.023898692 -0.31317129 -1589.4476 0 835254 -1589.4476 -1589.4476 -0.16566138 0.0014547545 -0.35568765 -0.14275125 -1589.4476 0 Loop time of 1.50198 on 1 procs for 467 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 = -1589.42221674 -1589.44761184 -1589.44761184 Force two-norm initial, final = 8.37643 0.0005703 Force max component initial, final = 7.54892 0.000409055 Final line search alpha, max atom move = 1 0.000409055 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93937 | 0.93937 | 0.93937 | 0.0 | 62.54 Neigh | 0.35047 | 0.35047 | 0.35047 | 0.0 | 23.33 Comm | 0.076335 | 0.076335 | 0.076335 | 0.0 | 5.08 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.03 Other | | 0.1352 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 171 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 : 835254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835254 -1589.037 -1589.037 1862.6556 -1037.2148 1505.4095 5119.7721 -1589.037 0 835300 -1589.0516 -1589.0516 170.4056 -0.66314961 334.14767 177.73228 -1589.0516 0 835400 -1589.0524 -1589.0524 11.194325 -1.9181738 62.822804 -27.321657 -1589.0524 0 835500 -1589.0525 -1589.0525 2.7363587 8.212429 -3.2554276 3.2520747 -1589.0525 0 835600 -1589.0525 -1589.0525 0.10105466 -0.044668039 0.55714082 -0.20930881 -1589.0525 0 835700 -1589.0525 -1589.0525 -0.024738867 -0.031414435 -0.03112075 -0.011681417 -1589.0525 0 835800 -1589.0525 -1589.0525 -0.00024352518 -0.00047796226 -0.0011412019 0.00088858856 -1589.0525 0 835900 -1589.0525 -1589.0525 -5.5309934e-06 4.9281868e-06 -2.8091136e-06 -1.8712053e-05 -1589.0525 0 836000 -1589.0525 -1589.0525 -9.9661329e-08 -9.9637872e-08 -1.164191e-07 -8.2927011e-08 -1589.0525 0 836002 -1589.0525 -1589.0525 1.9343485e-08 1.6050011e-07 4.8354615e-08 -1.5082427e-07 -1589.0525 0 Loop time of 2.59447 on 1 procs for 748 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 = -1589.03697567 -1589.05245924 -1589.05245924 Force two-norm initial, final = 6.48504 4.06861e-10 Force max component initial, final = 5.88819 1.84632e-10 Final line search alpha, max atom move = 1 1.84632e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8004 | 1.8004 | 1.8004 | 0.0 | 69.40 Neigh | 0.42323 | 0.42323 | 0.42323 | 0.0 | 16.31 Comm | 0.1544 | 0.1544 | 0.1544 | 0.0 | 5.95 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.03 Other | | 0.2154 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 176 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836002 -1588.779 -1588.779 1194.4898 -788.74953 955.43828 3416.7805 -1588.779 0 836100 -1588.786 -1588.786 39.84766 41.335678 48.164875 30.042425 -1588.786 0 836200 -1588.786 -1588.786 0.95918904 5.00574 -0.64928638 -1.4788865 -1588.786 0 836300 -1588.786 -1588.786 -2.3908559 -7.0434595 -2.371917 2.2428088 -1588.786 0 836400 -1588.786 -1588.786 -1.4036231 -1.5519088 -0.78230802 -1.8766525 -1588.786 0 836500 -1588.786 -1588.786 -0.15414083 -0.053736242 -0.62347467 0.21478844 -1588.786 0 836546 -1588.786 -1588.786 -0.038113581 0.017605608 0.015015991 -0.14696234 -1588.786 0 Loop time of 2.08966 on 1 procs for 544 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 = -1588.77897293 -1588.78599983 -1588.78599983 Force two-norm initial, final = 4.33567 0.000237071 Force max component initial, final = 3.93033 0.000169048 Final line search alpha, max atom move = 1 0.000169048 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4181 | 1.4181 | 1.4181 | 0.0 | 67.86 Neigh | 0.37909 | 0.37909 | 0.37909 | 0.0 | 18.14 Comm | 0.063875 | 0.063875 | 0.063875 | 0.0 | 3.06 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.03 Other | | 0.2278 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 Neighbor list builds = 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 : 836546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836546 -1588.655 -1588.655 584.74957 -367.31843 454.52122 1667.0459 -1588.655 0 836600 -1588.6566 -1588.6566 -0.61953728 -108.4896 164.62119 -57.9902 -1588.6566 0 836700 -1588.6567 -1588.6567 -20.790615 -13.955729 -45.855612 -2.5605054 -1588.6567 0 836800 -1588.6567 -1588.6567 0.42745932 2.9639611 -1.167219 -0.51436408 -1588.6567 0 836900 -1588.6567 -1588.6567 0.085364075 0.047102942 0.2042258 0.0047634888 -1588.6567 0 837000 -1588.6567 -1588.6567 -0.066246074 -0.095715524 0.026708877 -0.12973157 -1588.6567 0 837100 -1588.6567 -1588.6567 -0.0037097452 0.0083701056 -0.020606758 0.0011074171 -1588.6567 0 837200 -1588.6567 -1588.6567 -0.0084247572 -0.0099266144 -0.010500445 -0.0048472122 -1588.6567 0 837300 -1588.6567 -1588.6567 -2.3493988e-05 -1.7620606e-05 -3.0028842e-05 -2.2832517e-05 -1588.6567 0 837400 -1588.6567 -1588.6567 7.3307256e-08 3.4803371e-07 7.1832333e-08 -1.9994427e-07 -1588.6567 0 837500 -1588.6567 -1588.6567 3.7922295e-08 4.9291235e-08 1.4786129e-08 4.9689521e-08 -1588.6567 0 837501 -1588.6567 -1588.6567 -3.9543692e-09 1.0442899e-08 1.680756e-08 -3.9113566e-08 -1588.6567 0 Loop time of 3.79618 on 1 procs for 955 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 = -1588.65500356 -1588.65668997 -1588.65668997 Force two-norm initial, final = 2.1076 6.24721e-11 Force max component initial, final = 1.91784 4.49976e-11 Final line search alpha, max atom move = 1 4.49976e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7939 | 2.7939 | 2.7939 | 0.0 | 73.60 Neigh | 0.42433 | 0.42433 | 0.42433 | 0.0 | 11.18 Comm | 0.11144 | 0.11144 | 0.11144 | 0.0 | 2.94 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0012884 | 0.0012884 | 0.0012884 | 0.0 | 0.03 Other | | 0.4649 | | | 12.25 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: 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 = 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 : 837501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837501 -1588.666 -1588.666 20.021239 41.407285 60.082194 -41.425763 -1588.666 0 837600 -1588.666 -1588.666 0.065012441 0.041271029 0.097008998 0.056757296 -1588.666 0 837700 -1588.666 -1588.666 0.00056657634 0.0015136676 0.0040139541 -0.0038278926 -1588.666 0 837800 -1588.666 -1588.666 -0.00016348849 -0.00014050621 -0.00015251081 -0.00019744846 -1588.666 0 837804 -1588.666 -1588.666 3.2493661e-05 -7.3947083e-06 -1.0832009e-06 0.00010595889 -1588.666 0 Loop time of 1.02242 on 1 procs for 303 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 = -1588.66603654 -1588.66604013 -1588.66604013 Force two-norm initial, final = 0.100633 2.54355e-07 Force max component initial, final = 0.0691254 1.21908e-07 Final line search alpha, max atom move = 1 1.21908e-07 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79087 | 0.79087 | 0.79087 | 0.0 | 77.35 Neigh | 0.060731 | 0.060731 | 0.060731 | 0.0 | 5.94 Comm | 0.046716 | 0.046716 | 0.046716 | 0.0 | 4.57 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.03 Other | | 0.1237 | | | 12.10 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: 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 = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837804 -1588.8128 -1588.8128 -698.06762 324.51959 -528.2328 -1890.4896 -1588.8128 0 837900 -1588.8149 -1588.8149 -104.17696 -310.5566 -107.57008 105.59579 -1588.8149 0 838000 -1588.8149 -1588.8149 -0.82248739 -0.037498319 -1.5253209 -0.90464292 -1588.8149 0 838100 -1588.8149 -1588.8149 -0.042649951 -0.61352479 0.094890713 0.39068423 -1588.8149 0 838200 -1588.8149 -1588.8149 -0.60208728 -1.4478917 0.2088819 -0.56725206 -1588.8149 0 838300 -1588.8149 -1588.8149 0.05766566 0.22819906 -0.32016869 0.26496661 -1588.8149 0 838400 -1588.8149 -1588.8149 -0.044171276 -0.015024039 0.032523962 -0.15001375 -1588.8149 0 838500 -1588.8149 -1588.8149 0.021605487 -0.0023849341 0.10688095 -0.039679557 -1588.8149 0 838505 -1588.8149 -1588.8149 0.064573695 0.13993258 0.0047175258 0.049070976 -1588.8149 0 Loop time of 1.49783 on 1 procs for 701 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 = -1588.81279004 -1588.81491159 -1588.81491159 Force two-norm initial, final = 2.36842 0.000185786 Force max component initial, final = 2.17504 0.000160981 Final line search alpha, max atom move = 1 0.000160981 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0631 | 1.0631 | 1.0631 | 0.0 | 70.98 Neigh | 0.21346 | 0.21346 | 0.21346 | 0.0 | 14.25 Comm | 0.071985 | 0.071985 | 0.071985 | 0.0 | 4.81 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.05 Other | | 0.1483 | | | 9.90 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: 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 = 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 : 838505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838505 -1589.0926 -1589.0926 -1204.4354 801.16791 -966.42612 -3448.048 -1589.0926 0 838600 -1589.1001 -1589.1001 -94.949763 -231.32795 80.185129 -133.70646 -1589.1001 0 838700 -1589.1002 -1589.1002 -25.561813 -40.265747 -45.961403 9.5417111 -1589.1002 0 838800 -1589.1002 -1589.1002 -3.4186694 -6.0256845 -6.960245 2.7299212 -1589.1002 0 838900 -1589.1002 -1589.1002 0.026868353 0.013987018 0.042934179 0.023683862 -1589.1002 0 839000 -1589.1002 -1589.1002 0.0070797238 0.0041468651 0.010588831 0.0065034749 -1589.1002 0 839100 -1589.1002 -1589.1002 0.0025486883 0.0022362194 -3.3705274e-05 0.0054435508 -1589.1002 0 839200 -1589.1002 -1589.1002 7.4143436e-07 9.6722929e-07 2.6922256e-06 -1.4351518e-06 -1589.1002 0 839300 -1589.1002 -1589.1002 -3.0381912e-07 3.7624569e-07 -2.1338136e-07 -1.0743217e-06 -1589.1002 0 839304 -1589.1002 -1589.1002 -3.0511279e-08 -2.1012006e-09 1.4403368e-07 -2.3346632e-07 -1589.1002 0 Loop time of 2.21741 on 1 procs for 799 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 = -1589.09262041 -1589.10015882 -1589.10015882 Force two-norm initial, final = 4.3751 3.29433e-10 Force max component initial, final = 3.96674 2.68592e-10 Final line search alpha, max atom move = 1 2.68592e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7798 | 1.7798 | 1.7798 | 0.0 | 80.27 Neigh | 0.18052 | 0.18052 | 0.18052 | 0.0 | 8.14 Comm | 0.095886 | 0.095886 | 0.095886 | 0.0 | 4.32 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.04 Other | | 0.1601 | | | 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: 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 = 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 : 839304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839304 -1589.4973 -1589.4973 -1765.7351 1062.0261 -1424.5948 -4934.6365 -1589.4973 0 839400 -1589.5128 -1589.5128 19.821291 30.615699 17.961004 10.887169 -1589.5128 0 839500 -1589.513 -1589.513 -16.175471 -21.277105 21.413226 -48.662534 -1589.513 0 839600 -1589.513 -1589.513 -0.91206316 -0.51381643 -1.3281718 -0.89420125 -1589.513 0 839700 -1589.513 -1589.513 0.5511995 0.78514916 0.70439909 0.16405026 -1589.513 0 839800 -1589.513 -1589.513 0.012080003 0.15522908 -0.10337596 -0.015613111 -1589.513 0 839900 -1589.513 -1589.513 0.00092533347 0.0021125693 -0.0042493812 0.0049128123 -1589.513 0 840000 -1589.513 -1589.513 0.0013354314 0.0029959363 0.00036186378 0.00064849405 -1589.513 0 840079 -1589.513 -1589.513 -2.8550552e-07 -6.839715e-07 -1.173762e-07 -5.516885e-08 -1589.513 0 Loop time of 2.115 on 1 procs for 775 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 = -1589.49725756 -1589.51296815 -1589.51296815 Force two-norm initial, final = 6.25392 8.51019e-10 Force max component initial, final = 5.67623 7.86571e-10 Final line search alpha, max atom move = 1 7.86571e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5262 | 1.5262 | 1.5262 | 0.0 | 72.16 Neigh | 0.27425 | 0.27425 | 0.27425 | 0.0 | 12.97 Comm | 0.083733 | 0.083733 | 0.083733 | 0.0 | 3.96 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.04 Other | | 0.2298 | | | 10.86 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: 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 = 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 : 840079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840079 -1590.0107 -1590.0107 -2234.7506 1381.2006 -1893.2509 -6192.2015 -1590.0107 0 840100 -1590.0327 -1590.0327 -594.54529 -1454.3489 -1086.7438 757.45686 -1590.0327 0 840200 -1590.0355 -1590.0355 17.711572 104.17102 26.865123 -77.901428 -1590.0355 0 840300 -1590.0358 -1590.0358 1.3516669 5.2126392 -1.5937007 0.43606218 -1590.0358 0 840400 -1590.0358 -1590.0358 5.4032897 8.5648974 2.7046878 4.9402839 -1590.0358 0 840500 -1590.0358 -1590.0358 0.42740018 0.16530305 0.31193492 0.80496258 -1590.0358 0 840600 -1590.0358 -1590.0358 -0.48294382 0.061189065 -1.5246983 0.014677737 -1590.0358 0 840700 -1590.0358 -1590.0358 -0.069984337 0.24210512 -0.40333018 -0.048727956 -1590.0358 0 840800 -1590.0358 -1590.0358 0.043013437 -0.023959506 0.33183435 -0.17883454 -1590.0358 0 840900 -1590.0358 -1590.0358 0.18795716 -0.12787343 0.27083597 0.42090894 -1590.0358 0 841000 -1590.0358 -1590.0358 0.040758963 -0.043425681 0.13867698 0.027025589 -1590.0358 0 841100 -1590.0358 -1590.0358 0.028513461 0.022989051 0.095782273 -0.033230939 -1590.0358 0 841200 -1590.0358 -1590.0358 0.00015247094 0.00049922159 -0.00016222971 0.00012042095 -1590.0358 0 841300 -1590.0358 -1590.0358 -4.6911327e-07 -1.359949e-06 2.8223929e-07 -3.2963012e-07 -1590.0358 0 841400 -1590.0358 -1590.0358 8.0297318e-09 1.1182689e-08 3.1324054e-08 -1.8417547e-08 -1590.0358 0 841438 -1590.0358 -1590.0358 1.0519685e-08 1.2841227e-08 5.8667566e-09 1.285107e-08 -1590.0358 0 Loop time of 3.63159 on 1 procs for 1359 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 = -1590.01072487 -1590.03575474 -1590.03575474 Force two-norm initial, final = 7.88959 2.7851e-11 Force max component initial, final = 7.12144 1.47801e-11 Final line search alpha, max atom move = 1 1.47801e-11 Iterations, force evaluations = 1359 2718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7777 | 2.7777 | 2.7777 | 0.0 | 76.49 Neigh | 0.29848 | 0.29848 | 0.29848 | 0.0 | 8.22 Comm | 0.19283 | 0.19283 | 0.19283 | 0.0 | 5.31 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.01 Modify | 0.0015364 | 0.0015364 | 0.0015364 | 0.0 | 0.04 Other | | 0.3607 | | | 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: 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 = 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 : 841438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841438 -1590.6027 -1590.6027 -2497.6664 1755.5301 -2309.5391 -6938.9902 -1590.6027 0 841500 -1590.6344 -1590.6344 -189.12724 -460.74897 41.918366 -148.55112 -1590.6344 0 841600 -1590.6353 -1590.6353 -42.957208 12.689669 16.590787 -158.15208 -1590.6353 0 841700 -1590.6354 -1590.6354 2.8363914 2.520964 3.0790133 2.9091968 -1590.6354 0 841800 -1590.6354 -1590.6354 -0.37033008 0.82412391 -1.2533149 -0.68179921 -1590.6354 0 841900 -1590.6354 -1590.6354 0.0060824219 0.013660847 -0.0014465723 0.0060329914 -1590.6354 0 842000 -1590.6354 -1590.6354 0.0012703585 0.0015323585 0.0022151789 6.353798e-05 -1590.6354 0 842100 -1590.6354 -1590.6354 2.3610424e-05 0.00018160573 -0.00014292231 3.214785e-05 -1590.6354 0 842200 -1590.6354 -1590.6354 6.2902421e-07 1.5374049e-06 2.0996759e-06 -1.7500081e-06 -1590.6354 0 842212 -1590.6354 -1590.6354 1.2804571e-07 -2.0096365e-08 1.3493763e-07 2.6929586e-07 -1590.6354 0 Loop time of 2.19415 on 1 procs for 774 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 = -1590.60269644 -1590.63535641 -1590.63535641 Force two-norm initial, final = 8.96036 4.31653e-10 Force max component initial, final = 7.97842 3.0965e-10 Final line search alpha, max atom move = 1 3.0965e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6089 | 1.6089 | 1.6089 | 0.0 | 73.33 Neigh | 0.29312 | 0.29312 | 0.29312 | 0.0 | 13.36 Comm | 0.096165 | 0.096165 | 0.096165 | 0.0 | 4.38 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.04 Other | | 0.1948 | | | 8.88 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: 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 = 232 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842212 -1591.2183 -1591.2183 -2529.1528 2162.1349 -2688.2908 -7061.3024 -1591.2183 0 842300 -1591.2521 -1591.2521 -26.256915 -33.625336 -7.4787638 -37.666646 -1591.2521 0 842400 -1591.2527 -1591.2527 -0.1338047 -4.47497 11.86597 -7.7924139 -1591.2527 0 842500 -1591.2527 -1591.2527 0.60669531 6.8009415 2.7651818 -7.7460374 -1591.2527 0 842600 -1591.2527 -1591.2527 -1.0934277 2.2224828 -3.3474929 -2.155273 -1591.2527 0 842700 -1591.2527 -1591.2527 -0.19977859 0.077971317 -0.2534792 -0.42382789 -1591.2527 0 842800 -1591.2527 -1591.2527 -0.079607908 -0.18955116 0.028089224 -0.077361785 -1591.2527 0 842875 -1591.2527 -1591.2527 0.0010087272 -0.035539849 0.0087000226 0.029866008 -1591.2527 0 Loop time of 1.62021 on 1 procs for 663 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 = -1591.21825329 -1591.25268028 -1591.25268028 Force two-norm initial, final = 9.34886 5.48609e-05 Force max component initial, final = 8.1169 4.08349e-05 Final line search alpha, max atom move = 1 4.08349e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1364 | 1.1364 | 1.1364 | 0.0 | 70.14 Neigh | 0.28836 | 0.28836 | 0.28836 | 0.0 | 17.80 Comm | 0.05539 | 0.05539 | 0.05539 | 0.0 | 3.42 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.05 Other | | 0.1391 | | | 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: 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 = 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 : 842875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842875 -1591.7652 -1591.7652 -2196.5149 2547.419 -2975.0439 -6161.9196 -1591.7652 0 842900 -1591.7886 -1591.7886 1812.4644 1591.7013 1929.7502 1915.9416 -1591.7886 0 843000 -1591.7917 -1591.7917 -133.75091 -118.54758 -294.79843 12.093289 -1591.7917 0 843100 -1591.7917 -1591.7917 2.5099602 1.2535006 1.976261 4.3001192 -1591.7917 0 843200 -1591.7917 -1591.7917 -3.231698 -2.6292599 -5.1689843 -1.8968499 -1591.7917 0 843300 -1591.7917 -1591.7917 -0.0412677 0.088486799 -0.34829699 0.13600709 -1591.7917 0 843400 -1591.7917 -1591.7917 -0.00076806851 -0.0012874617 0.0040256392 -0.0050423829 -1591.7917 0 843497 -1591.7917 -1591.7917 6.0925197e-05 0.00029737626 -5.7481672e-05 -5.7118993e-05 -1591.7917 0 Loop time of 1.40271 on 1 procs for 622 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 = -1591.76520528 -1591.79171139 -1591.79171139 Force two-norm initial, final = 8.65348 3.81613e-07 Force max component initial, final = 7.08117 3.41592e-07 Final line search alpha, max atom move = 1 3.41592e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0368 | 1.0368 | 1.0368 | 0.0 | 73.92 Neigh | 0.17762 | 0.17762 | 0.17762 | 0.0 | 12.66 Comm | 0.057231 | 0.057231 | 0.057231 | 0.0 | 4.08 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.05 Other | | 0.1302 | | | 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: 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 = 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 : 843497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843497 -1592.1099 -1592.1099 -1339.9515 2890.5905 -3080.0446 -3830.4003 -1592.1099 0 843500 -1592.1115 -1592.1115 190.0287 -1579.0581 1870.6937 278.45048 -1592.1115 0 843600 -1592.1206 -1592.1206 25.670078 206.41233 -152.4444 23.042313 -1592.1206 0 843700 -1592.1206 -1592.1206 -33.45255 -12.187112 -27.123836 -61.046702 -1592.1206 0 843800 -1592.1206 -1592.1206 0.083247744 8.0680752 -1.3429266 -6.4754053 -1592.1206 0 843900 -1592.1206 -1592.1206 -1.3818079 -2.4394281 0.017992774 -1.7239883 -1592.1206 0 843952 -1592.1206 -1592.1206 0.19266035 0.13681375 0.14382931 0.29733798 -1592.1206 0 Loop time of 1.72776 on 1 procs for 455 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 = -1592.10993067 -1592.12064158 -1592.12064158 Force two-norm initial, final = 6.68416 0.000639749 Force max component initial, final = 4.40087 0.000341637 Final line search alpha, max atom move = 1 0.000341637 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1081 | 1.1081 | 1.1081 | 0.0 | 64.13 Neigh | 0.42285 | 0.42285 | 0.42285 | 0.0 | 24.47 Comm | 0.045701 | 0.045701 | 0.045701 | 0.0 | 2.65 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.03 Other | | 0.1504 | | | 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: 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 = 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 : 843952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843952 -1592.1012 -1592.1012 110.82328 3123.6342 -2936.7477 145.58336 -1592.1012 0 844000 -1592.1019 -1592.1019 10.82913 7.0850051 18.84222 6.5601645 -1592.1019 0 844100 -1592.1019 -1592.1019 -0.013423939 0.0082835999 0.00283088 -0.051386298 -1592.1019 0 844200 -1592.1019 -1592.1019 0.0075854429 0.01701602 -0.0038319073 0.0095722162 -1592.1019 0 844300 -1592.1019 -1592.1019 4.122852e-05 0.00022091864 -9.9069149e-05 1.8360687e-06 -1592.1019 0 844400 -1592.1019 -1592.1019 -1.7092855e-06 1.3966606e-06 -6.9008348e-06 3.7631759e-07 -1592.1019 0 844416 -1592.1019 -1592.1019 2.6473203e-08 -2.0859842e-07 6.3873318e-08 2.2414471e-07 -1592.1019 0 Loop time of 1.49989 on 1 procs for 464 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 = -1592.10115532 -1592.10190043 -1592.10190043 Force two-norm initial, final = 4.92835 6.43203e-10 Force max component initial, final = 3.58838 2.57495e-10 Final line search alpha, max atom move = 1 2.57495e-10 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2915 | 1.2915 | 1.2915 | 0.0 | 86.11 Neigh | 0.042664 | 0.042664 | 0.042664 | 0.0 | 2.84 Comm | 0.026702 | 0.026702 | 0.026702 | 0.0 | 1.78 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.04 Other | | 0.1384 | | | 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: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 24 Dangerous builds = 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 : 844416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844416 -1591.6365 -1591.6365 2049.3839 3117.8535 -2492.2033 5522.5013 -1591.6365 0 844500 -1591.6554 -1591.6554 21.673925 -163.0218 158.78504 69.258533 -1591.6554 0 844600 -1591.6555 -1591.6555 -10.699813 -12.932631 -0.92970156 -18.237106 -1591.6555 0 844700 -1591.6555 -1591.6555 24.019493 23.530958 16.639739 31.887783 -1591.6555 0 844800 -1591.6555 -1591.6555 0.60864924 0.77424428 0.58077395 0.47092947 -1591.6555 0 844900 -1591.6555 -1591.6555 0.22403717 0.20000051 -0.55732545 1.0294365 -1591.6555 0 845000 -1591.6555 -1591.6555 -0.029830128 0.027027859 -0.11425597 -0.0022622718 -1591.6555 0 845100 -1591.6555 -1591.6555 0.10732934 -0.0068560401 -0.0028407296 0.33168477 -1591.6555 0 845200 -1591.6555 -1591.6555 0.20241995 0.31648254 0.10426821 0.1865091 -1591.6555 0 845300 -1591.6555 -1591.6555 -0.00012032008 0.00022310467 0.00082251784 -0.0014065827 -1591.6555 0 845400 -1591.6555 -1591.6555 -1.6445275e-06 2.5466092e-06 -1.1546094e-05 4.0659025e-06 -1591.6555 0 845500 -1591.6555 -1591.6555 2.3256509e-07 -3.4528252e-06 3.1888098e-06 9.6171071e-07 -1591.6555 0 845528 -1591.6555 -1591.6555 2.6157351e-07 2.3446342e-06 4.3986123e-07 -1.9997749e-06 -1591.6555 0 Loop time of 3.38082 on 1 procs for 1112 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 = -1591.63646895 -1591.65552004 -1591.65552004 Force two-norm initial, final = 8.05112 3.65131e-09 Force max component initial, final = 6.34422 2.69366e-09 Final line search alpha, max atom move = 1 2.69366e-09 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6133 | 2.6133 | 2.6133 | 0.0 | 77.30 Neigh | 0.31995 | 0.31995 | 0.31995 | 0.0 | 9.46 Comm | 0.16176 | 0.16176 | 0.16176 | 0.0 | 4.78 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.01 Modify | 0.0012076 | 0.0012076 | 0.0012076 | 0.0 | 0.04 Other | | 0.2843 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 845528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845528 -1590.7421 -1590.7421 3908.7164 2733.9315 -1873.8733 10866.091 -1590.7421 0 845600 -1590.81 -1590.81 -1.595765 -83.607111 -67.862818 146.68263 -1590.81 0 845700 -1590.8114 -1590.8114 -276.44241 -546.23454 -264.89376 -18.198935 -1590.8114 0 845800 -1590.8115 -1590.8115 1.858836 -16.715439 6.8269762 15.464971 -1590.8115 0 845900 -1590.8115 -1590.8115 2.5017329 0.44992993 3.9130786 3.1421903 -1590.8115 0 846000 -1590.8115 -1590.8115 -1.9197941 -6.3948386 -0.44713729 1.0825935 -1590.8115 0 846100 -1590.8115 -1590.8115 -0.022696276 -0.022363132 0.068942606 -0.1146683 -1590.8115 0 846179 -1590.8115 -1590.8115 0.00019547289 -9.2412234e-05 5.462498e-05 0.00062420593 -1590.8115 0 Loop time of 2.08194 on 1 procs for 651 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 = -1590.74206298 -1590.81149411 -1590.81149411 Force two-norm initial, final = 13.5821 7.48639e-07 Force max component initial, final = 12.4852 7.17153e-07 Final line search alpha, max atom move = 1 7.17153e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3293 | 1.3293 | 1.3293 | 0.0 | 63.85 Neigh | 0.49666 | 0.49666 | 0.49666 | 0.0 | 23.86 Comm | 0.065909 | 0.065909 | 0.065909 | 0.0 | 3.17 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.03 Other | | 0.1892 | | | 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 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 : 846179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846179 -1589.5663 -1589.5663 5353.4516 2089.4861 -1213.4485 15184.317 -1589.5663 0 846200 -1589.6798 -1589.6798 -441.48409 72.119365 -922.11781 -474.45384 -1589.6798 0 846300 -1589.6938 -1589.6938 3.134873 149.45656 -13.145158 -126.90679 -1589.6938 0 846400 -1589.6943 -1589.6943 -58.249048 8.8763197 -83.932171 -99.691293 -1589.6943 0 846500 -1589.6943 -1589.6943 3.5523265 5.4321428 21.567518 -16.342681 -1589.6943 0 846600 -1589.6943 -1589.6943 4.4453012 8.9422336 8.6339924 -4.2403223 -1589.6943 0 846700 -1589.6943 -1589.6943 -2.6496857 -7.3202075 0.70077676 -1.3296265 -1589.6943 0 846800 -1589.6943 -1589.6943 -0.49382359 -0.15724774 -0.57713849 -0.74708453 -1589.6943 0 846900 -1589.6943 -1589.6943 0.088628478 0.089058572 0.12025889 0.056567975 -1589.6943 0 847000 -1589.6943 -1589.6943 0.00083716731 0.00089850546 0.00068084641 0.00093215006 -1589.6943 0 847002 -1589.6943 -1589.6943 7.2473947e-06 8.3107702e-05 6.9388547e-05 -0.00013075407 -1589.6943 0 Loop time of 2.63495 on 1 procs for 823 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 = -1589.56625741 -1589.69428773 -1589.69428773 Force two-norm initial, final = 18.4183 2.88705e-07 Force max component initial, final = 17.453 1.50274e-07 Final line search alpha, max atom move = 1 1.50274e-07 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6721 | 1.6721 | 1.6721 | 0.0 | 63.46 Neigh | 0.58693 | 0.58693 | 0.58693 | 0.0 | 22.27 Comm | 0.10721 | 0.10721 | 0.10721 | 0.0 | 4.07 Output | 0.020255 | 0.020255 | 0.020255 | 0.0 | 0.77 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.03 Other | | 0.2475 | | | 9.39 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: 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 = 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 : 847002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847002 -1588.291 -1588.291 6068.3266 1277.2582 -688.06605 17615.788 -1588.291 0 847100 -1588.4527 -1588.4527 -149.80564 -359.42243 -64.708818 -25.285667 -1588.4527 0 847200 -1588.4551 -1588.4551 7.5110202 8.9382969 6.104319 7.4904447 -1588.4551 0 847300 -1588.4551 -1588.4551 -1.9090859 -0.7197042 -4.5745293 -0.43302416 -1588.4551 0 847400 -1588.4551 -1588.4551 7.453215 6.6945457 3.0772339 12.587866 -1588.4551 0 847500 -1588.4551 -1588.4551 0.069572144 0.019085955 0.066610798 0.12301968 -1588.4551 0 847600 -1588.4551 -1588.4551 0.1048219 -0.18214174 0.51216254 -0.015555098 -1588.4551 0 847700 -1588.4551 -1588.4551 -0.010281309 -0.0069156857 -0.012918265 -0.011009977 -1588.4551 0 847800 -1588.4551 -1588.4551 -0.014244775 -0.011856435 -0.012778443 -0.018099447 -1588.4551 0 847895 -1588.4551 -1588.4551 4.1915175e-06 1.4307834e-05 -3.6736397e-06 1.9403584e-06 -1588.4551 0 Loop time of 2.64337 on 1 procs for 893 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 = -1588.29103221 -1588.45512193 -1588.45512193 Force two-norm initial, final = 21.1744 4.98784e-08 Force max component initial, final = 20.2577 1.64647e-08 Final line search alpha, max atom move = 1 1.64647e-08 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6402 | 1.6402 | 1.6402 | 0.0 | 62.05 Neigh | 0.60279 | 0.60279 | 0.60279 | 0.0 | 22.80 Comm | 0.16339 | 0.16339 | 0.16339 | 0.0 | 6.18 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.04 Other | | 0.2358 | | | 8.92 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: 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 = 280 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847895 -1587.0436 -1587.0436 6147.9367 490.88156 -310.96145 18263.89 -1587.0436 0 847900 -1587.1523 -1587.1523 -11265.376 -10102.505 -10054.898 -13638.724 -1587.1523 0 848000 -1587.2136 -1587.2136 -14.39599 335.3092 -463.98778 85.490613 -1587.2136 0 848100 -1587.2148 -1587.2148 8.4317448 64.766788 -5.3347058 -34.136848 -1587.2148 0 848200 -1587.2148 -1587.2148 -23.510706 -46.470834 7.6930914 -31.754374 -1587.2148 0 848300 -1587.2148 -1587.2148 -4.7629046 5.4681502 -7.8846186 -11.872245 -1587.2148 0 848400 -1587.2148 -1587.2148 -0.71608573 -8.8007926 -2.3903024 9.0428378 -1587.2148 0 848500 -1587.2148 -1587.2148 0.3812473 0.42153532 0.55588266 0.16632392 -1587.2148 0 848595 -1587.2148 -1587.2148 0.085421584 0.035513505 0.072072547 0.1486787 -1587.2148 0 Loop time of 1.68086 on 1 procs for 700 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 = -1587.04356284 -1587.21483997 -1587.21483997 Force two-norm initial, final = 21.8802 0.000237718 Force max component initial, final = 21.0148 0.000171061 Final line search alpha, max atom move = 1 0.000171061 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0878 | 1.0878 | 1.0878 | 0.0 | 64.72 Neigh | 0.39283 | 0.39283 | 0.39283 | 0.0 | 23.37 Comm | 0.075536 | 0.075536 | 0.075536 | 0.0 | 4.49 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.05 Other | | 0.1237 | | | 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 277 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848595 -1585.8951 -1585.8951 5821.6263 -41.174883 -97.623821 17603.678 -1585.8951 0 848600 -1585.9956 -1585.9956 -9989.4949 -9288.2746 -8808.7722 -11871.438 -1585.9956 0 848700 -1586.0517 -1586.0517 85.29457 44.852358 135.93069 75.100663 -1586.0517 0 848800 -1586.0524 -1586.0524 -26.270423 1.0760115 5.5210402 -85.40832 -1586.0524 0 848900 -1586.0524 -1586.0524 -10.100503 -24.001923 -5.0913621 -1.2082246 -1586.0524 0 849000 -1586.0524 -1586.0524 2.5319948 8.2816488 0.58840109 -1.2740656 -1586.0524 0 849100 -1586.0524 -1586.0524 0.28968802 -2.1934196 2.1651573 0.89732638 -1586.0524 0 849200 -1586.0524 -1586.0524 0.0057437611 0.058643598 0.020744285 -0.0621566 -1586.0524 0 849300 -1586.0524 -1586.0524 -5.1794378e-06 2.352686e-05 -2.8920931e-05 -1.0144243e-05 -1586.0524 0 849400 -1586.0524 -1586.0524 6.0510366e-09 1.5512447e-07 2.860819e-07 -4.2305326e-07 -1586.0524 0 849411 -1586.0524 -1586.0524 1.1844966e-06 7.9446402e-07 1.8271758e-06 9.3184989e-07 -1586.0524 0 Loop time of 2.31651 on 1 procs for 816 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 = -1585.89513478 -1586.05242599 -1586.05242599 Force two-norm initial, final = 21.0675 2.54091e-09 Force max component initial, final = 20.2673 2.10476e-09 Final line search alpha, max atom move = 1 2.10476e-09 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6822 | 1.6822 | 1.6822 | 0.0 | 72.62 Neigh | 0.37226 | 0.37226 | 0.37226 | 0.0 | 16.07 Comm | 0.071545 | 0.071545 | 0.071545 | 0.0 | 3.09 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.04 Other | | 0.1893 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 260 Dangerous builds = 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 : 849411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849411 -1584.8752 -1584.8752 5271.2956 -407.92556 15.655127 16206.157 -1584.8752 0 849500 -1585.0054 -1585.0054 -96.29813 -99.779161 -27.10583 -162.0094 -1585.0054 0 849600 -1585.0069 -1585.0069 -9.5262088 -4.9141355 1.9744022 -25.638893 -1585.0069 0 849700 -1585.0069 -1585.0069 -24.149693 6.564588 -45.178361 -33.835306 -1585.0069 0 849800 -1585.0069 -1585.0069 5.4712015 6.3264936 9.863893 0.22321786 -1585.0069 0 849900 -1585.0069 -1585.0069 1.2646911 2.0219604 0.77209865 1.0000142 -1585.0069 0 850000 -1585.0069 -1585.0069 -1.5303535 -0.9803992 -5.5597799 1.9491186 -1585.0069 0 850100 -1585.0069 -1585.0069 -0.0041363892 0.0027815224 -0.015214491 2.3801307e-05 -1585.0069 0 850200 -1585.0069 -1585.0069 -0.00031210276 -0.00038842746 -0.00038761151 -0.00016026931 -1585.0069 0 850300 -1585.0069 -1585.0069 3.642143e-07 1.2124219e-07 3.5143179e-07 6.1996893e-07 -1585.0069 0 850320 -1585.0069 -1585.0069 -1.172482e-07 -1.0063645e-06 2.158334e-07 4.3878652e-07 -1585.0069 0 Loop time of 3.58899 on 1 procs for 909 steps with 116 atoms 51.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1584.87516366 -1585.00692033 -1585.00692033 Force two-norm initial, final = 19.3866 1.29548e-09 Force max component initial, final = 18.6694 1.16008e-09 Final line search alpha, max atom move = 1 1.16008e-09 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4556 | 2.4556 | 2.4556 | 0.0 | 68.42 Neigh | 0.60794 | 0.60794 | 0.60794 | 0.0 | 16.94 Comm | 0.11245 | 0.11245 | 0.11245 | 0.0 | 3.13 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.017288 | 0.017288 | 0.017288 | 0.0 | 0.48 Other | | 0.3955 | | | 11.02 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: 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 = 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 : 850320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850320 -1584.8447 -1584.8447 749.6986 186.87804 -241.11217 2303.3299 -1584.8447 0 850400 -1584.8477 -1584.8477 -67.506344 -110.22397 -183.22888 90.933814 -1584.8477 0 850500 -1584.8477 -1584.8477 1.6220265 1.6089263 0.98739474 2.2697585 -1584.8477 0 850600 -1584.8477 -1584.8477 -0.031632887 3.3407117 -0.89951826 -2.5360921 -1584.8477 0 850700 -1584.8477 -1584.8477 -0.007285931 -0.036771137 0.018948542 -0.0040351975 -1584.8477 0 850800 -1584.8477 -1584.8477 -0.00094021762 -0.00074205955 -0.0020668138 -1.1779503e-05 -1584.8477 0 850900 -1584.8477 -1584.8477 -0.0010885147 -0.00042886944 -0.0015419338 -0.0012947409 -1584.8477 0 851000 -1584.8477 -1584.8477 -1.1185147e-05 -9.7954799e-06 -1.3265632e-05 -1.0494328e-05 -1584.8477 0 851100 -1584.8477 -1584.8477 5.3625586e-08 1.0536609e-07 8.0911881e-08 -2.5401209e-08 -1584.8477 0 851185 -1584.8477 -1584.8477 -3.6663632e-08 2.7753587e-07 -2.7060445e-08 -3.6046633e-07 -1584.8477 0 Loop time of 2.76905 on 1 procs for 865 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 = -1584.8447254 -1584.84770809 -1584.84770809 Force two-norm initial, final = 2.77584 5.28626e-10 Force max component initial, final = 2.65491 4.15486e-10 Final line search alpha, max atom move = 1 4.15486e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.069 | 2.069 | 2.069 | 0.0 | 74.72 Neigh | 0.30437 | 0.30437 | 0.30437 | 0.0 | 10.99 Comm | 0.10812 | 0.10812 | 0.10812 | 0.0 | 3.90 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.04 Other | | 0.2862 | | | 10.34 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: 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 = 134 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851185 -1583.8336 -1583.8336 4669.737 -508.72694 34.498547 14483.439 -1583.8336 0 851200 -1583.9208 -1583.9208 -2808.8463 2362.2899 -6699.9875 -4088.8412 -1583.9208 0 851300 -1583.9378 -1583.9378 -339.29302 -183.67439 -611.96881 -222.23587 -1583.9378 0 851400 -1583.9381 -1583.9381 21.915356 22.395424 22.73419 20.616456 -1583.9381 0 851500 -1583.9381 -1583.9381 -2.9784222 4.1313756 -9.5634378 -3.5032043 -1583.9381 0 851600 -1583.9382 -1583.9382 -7.0118752 3.4648504 -16.187541 -8.3129351 -1583.9382 0 851700 -1583.9382 -1583.9382 -0.54546569 1.6685677 -2.7701145 -0.53485026 -1583.9382 0 851800 -1583.9382 -1583.9382 -0.15059972 0.44407762 -0.55722812 -0.33864867 -1583.9382 0 851900 -1583.9382 -1583.9382 -0.013297921 0.0341056 0.061025008 -0.13502437 -1583.9382 0 852000 -1583.9382 -1583.9382 -0.00053909589 -0.00041501723 -0.00090210867 -0.00030016177 -1583.9382 0 852100 -1583.9382 -1583.9382 -1.1781051e-07 -3.9473713e-06 3.7091257e-06 -1.1518596e-07 -1583.9382 0 852173 -1583.9382 -1583.9382 4.1447053e-08 1.206965e-08 2.53343e-08 8.6937209e-08 -1583.9382 0 Loop time of 3.29325 on 1 procs for 988 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 = -1583.83363707 -1583.93815979 -1583.93815979 Force two-norm initial, final = 17.3169 1.21419e-10 Force max component initial, final = 16.6956 1.00215e-10 Final line search alpha, max atom move = 1 1.00215e-10 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3726 | 2.3726 | 2.3726 | 0.0 | 72.04 Neigh | 0.53614 | 0.53614 | 0.53614 | 0.0 | 16.28 Comm | 0.10525 | 0.10525 | 0.10525 | 0.0 | 3.20 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.01 Modify | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.04 Other | | 0.2777 | | | 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: 59460 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59460 Ave neighs/atom = 512.586 Neighbor list builds = 295 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852173 -1583.0907 -1583.0907 3915.2742 -687.88572 76.384205 12357.324 -1583.0907 0 852200 -1583.1607 -1583.1607 473.60046 1767.154 1892.0902 -2238.4428 -1583.1607 0 852300 -1583.1676 -1583.1676 29.809827 4.8020797 60.812867 23.814535 -1583.1676 0 852400 -1583.1678 -1583.1678 3.3563863 4.0116543 6.9788818 -0.92137701 -1583.1678 0 852500 -1583.1678 -1583.1678 -3.538638 -3.414409 -3.9991291 -3.2023759 -1583.1678 0 852600 -1583.1678 -1583.1678 3.0607596 6.0113359 0.74153984 2.429403 -1583.1678 0 852700 -1583.1678 -1583.1678 -0.11402996 -0.10723784 -0.29993045 0.065078419 -1583.1678 0 852800 -1583.1678 -1583.1678 0.16622362 0.16167155 0.22489896 0.11210034 -1583.1678 0 852900 -1583.1678 -1583.1678 -0.001699495 -0.030973526 0.0057915356 0.020083506 -1583.1678 0 853000 -1583.1678 -1583.1678 -7.6687769e-06 -0.00010846084 8.6169286e-05 -7.1477176e-07 -1583.1678 0 853080 -1583.1678 -1583.1678 -2.4770627e-06 -2.3945528e-06 -3.6972902e-06 -1.3393452e-06 -1583.1678 0 Loop time of 3.23394 on 1 procs for 907 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 = -1583.09073145 -1583.16777147 -1583.16777147 Force two-norm initial, final = 14.7862 5.34383e-09 Force max component initial, final = 14.2521 4.26591e-09 Final line search alpha, max atom move = 1 4.26591e-09 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3946 | 2.3946 | 2.3946 | 0.0 | 74.05 Neigh | 0.40959 | 0.40959 | 0.40959 | 0.0 | 12.67 Comm | 0.14038 | 0.14038 | 0.14038 | 0.0 | 4.34 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0011716 | 0.0011716 | 0.0011716 | 0.0 | 0.04 Other | | 0.2879 | | | 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: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 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 : 853080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853080 -1582.478 -1582.478 3179.6092 -745.28265 37.142668 10246.968 -1582.478 0 853100 -1582.5249 -1582.5249 -860.79317 -510.64613 -1481.6419 -590.0915 -1582.5249 0 853200 -1582.5316 -1582.5316 -95.273667 -72.299221 -37.427344 -176.09444 -1582.5316 0 853300 -1582.5317 -1582.5317 -8.817506 -9.5317735 -2.3465843 -14.57416 -1582.5317 0 853400 -1582.5317 -1582.5317 4.9098812 -0.12240581 10.190522 4.6615273 -1582.5317 0 853500 -1582.5317 -1582.5317 -0.7459865 -0.35183809 -1.0636883 -0.8224331 -1582.5317 0 853600 -1582.5317 -1582.5317 0.48708034 -0.27503453 1.013737 0.72253851 -1582.5317 0 853700 -1582.5317 -1582.5317 0.26379127 0.41524103 0.05299651 0.32313626 -1582.5317 0 853800 -1582.5317 -1582.5317 0.060363473 -0.19489037 0.21773786 0.15824293 -1582.5317 0 853900 -1582.5317 -1582.5317 0.090751518 0.065656628 0.02825998 0.17833795 -1582.5317 0 854000 -1582.5317 -1582.5317 0.021152539 0.045305594 0.0046818676 0.013470157 -1582.5317 0 854100 -1582.5317 -1582.5317 0.005417898 0.0049869372 0.008178805 0.0030879517 -1582.5317 0 854200 -1582.5317 -1582.5317 3.971577e-06 -6.370652e-05 5.0137766e-05 2.5483485e-05 -1582.5317 0 854300 -1582.5317 -1582.5317 5.462376e-08 1.6254819e-06 -3.6088591e-07 -1.1007248e-06 -1582.5317 0 854400 -1582.5317 -1582.5317 -9.6726246e-08 4.0520676e-09 -1.6749682e-07 -1.2673399e-07 -1582.5317 0 854427 -1582.5317 -1582.5317 -4.6409062e-09 -6.6532577e-09 -7.1431647e-09 -1.2629635e-10 -1582.5317 0 Loop time of 3.49375 on 1 procs for 1347 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 = -1582.47798215 -1582.53170637 -1582.53170637 Force two-norm initial, final = 12.2714 3.23537e-11 Force max component initial, final = 11.8235 9.19938e-12 Final line search alpha, max atom move = 1 9.19938e-12 Iterations, force evaluations = 1347 2694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6286 | 2.6286 | 2.6286 | 0.0 | 75.24 Neigh | 0.38542 | 0.38542 | 0.38542 | 0.0 | 11.03 Comm | 0.13339 | 0.13339 | 0.13339 | 0.0 | 3.82 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.01 Modify | 0.0015287 | 0.0015287 | 0.0015287 | 0.0 | 0.04 Other | | 0.3444 | | | 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: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 208 Dangerous builds = 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 : 854427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854427 -1581.9889 -1581.9889 2530.5491 -663.91571 45.821787 8209.7411 -1581.9889 0 854500 -1582.0228 -1582.0228 -282.63745 -567.67821 -155.59478 -124.63935 -1582.0228 0 854600 -1582.0238 -1582.0238 0.9274699 -39.411126 -17.427138 59.620674 -1582.0238 0 854700 -1582.0238 -1582.0238 3.4561782 2.070845 0.16908503 8.1286046 -1582.0238 0 854800 -1582.0238 -1582.0238 -0.070155405 4.1152386 -4.9694549 0.64375005 -1582.0238 0 854900 -1582.0238 -1582.0238 -0.19499331 -0.03641414 -0.16750384 -0.38106195 -1582.0238 0 855000 -1582.0238 -1582.0238 -0.19561173 -0.13927854 -0.20862547 -0.23893119 -1582.0238 0 855100 -1582.0238 -1582.0238 -0.035493604 -0.046019925 0.0034850235 -0.06394591 -1582.0238 0 855200 -1582.0238 -1582.0238 0.00015814272 0.00019751994 0.00026640852 1.0499707e-05 -1582.0238 0 855300 -1582.0238 -1582.0238 8.3328822e-07 -2.9071882e-06 3.5088845e-06 1.8981684e-06 -1582.0238 0 855355 -1582.0238 -1582.0238 -3.9051106e-08 -7.1738131e-10 -3.0257248e-09 -1.1341021e-07 -1582.0238 0 Loop time of 2.98374 on 1 procs for 928 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 = -1581.98889635 -1582.02382354 -1582.02382354 Force two-norm initial, final = 9.83551 2.92462e-10 Force max component initial, final = 9.47641 1.30909e-10 Final line search alpha, max atom move = 1 1.30909e-10 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2285 | 2.2285 | 2.2285 | 0.0 | 74.69 Neigh | 0.36095 | 0.36095 | 0.36095 | 0.0 | 12.10 Comm | 0.089803 | 0.089803 | 0.089803 | 0.0 | 3.01 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.01 Modify | 0.0012131 | 0.0012131 | 0.0012131 | 0.0 | 0.04 Other | | 0.303 | | | 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 202 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855355 -1581.6172 -1581.6172 1882.1622 -605.04803 52.7491 6198.7855 -1581.6172 0 855400 -1581.6366 -1581.6366 -162.24185 -277.15746 -9.9340578 -199.63404 -1581.6366 0 855500 -1581.6375 -1581.6375 -143.19568 -158.10642 -285.84851 14.367907 -1581.6375 0 855600 -1581.6376 -1581.6376 -0.17371215 0.033342777 0.75274476 -1.307224 -1581.6376 0 855700 -1581.6376 -1581.6376 7.2894696 -0.43640233 7.9197103 14.385101 -1581.6376 0 855800 -1581.6376 -1581.6376 -1.3190497 -2.3063589 -4.0093515 2.3585612 -1581.6376 0 855900 -1581.6376 -1581.6376 0.055329592 0.031018787 0.34454788 -0.20957789 -1581.6376 0 855959 -1581.6376 -1581.6376 0.026109625 0.10953314 -0.057990335 0.026786073 -1581.6376 0 Loop time of 2.44438 on 1 procs for 604 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 = -1581.61724628 -1581.6376035 -1581.6376035 Force two-norm initial, final = 7.4384 0.000151187 Force max component initial, final = 7.15742 0.000126506 Final line search alpha, max atom move = 1 0.000126506 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7057 | 1.7057 | 1.7057 | 0.0 | 69.78 Neigh | 0.45056 | 0.45056 | 0.45056 | 0.0 | 18.43 Comm | 0.11088 | 0.11088 | 0.11088 | 0.0 | 4.54 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.03 Other | | 0.1763 | | | 7.21 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 855959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855959 -1581.3575 -1581.3575 1311.264 -418.28669 20.111936 4331.9669 -1581.3575 0 856000 -1581.3669 -1581.3669 -131.58148 -364.76437 20.739139 -50.719194 -1581.3669 0 856100 -1581.3676 -1581.3676 -6.3877909 -16.427478 -1.7102665 -1.0256283 -1581.3676 0 856200 -1581.3676 -1581.3676 -0.38958876 -1.1792715 0.52031338 -0.50980814 -1581.3676 0 856300 -1581.3676 -1581.3676 -1.7895932 -0.02403094 -4.0453925 -1.2993561 -1581.3676 0 856400 -1581.3676 -1581.3676 -0.15176008 0.12278698 -0.37918278 -0.19888444 -1581.3676 0 856452 -1581.3676 -1581.3676 0.14036946 0.1823038 0.00790111 0.23090346 -1581.3676 0 Loop time of 2.1077 on 1 procs for 493 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 = -1581.3575007 -1581.36756428 -1581.36756428 Force two-norm initial, final = 5.19618 0.000388604 Force max component initial, final = 5.0031 0.000266677 Final line search alpha, max atom move = 1 0.000266677 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4847 | 1.4847 | 1.4847 | 0.0 | 70.44 Neigh | 0.36553 | 0.36553 | 0.36553 | 0.0 | 17.34 Comm | 0.096334 | 0.096334 | 0.096334 | 0.0 | 4.57 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.03 Other | | 0.1604 | | | 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: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 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 : 856452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856452 -1581.2063 -1581.2063 745.35449 -261.87041 10.784818 2487.1491 -1581.2063 0 856500 -1581.2095 -1581.2095 -15.652604 -81.023945 33.977323 0.088809633 -1581.2095 0 856600 -1581.2097 -1581.2097 -1.5100673 -5.0471954 0.47540747 0.041585995 -1581.2097 0 856700 -1581.2097 -1581.2097 -2.1633044 0.85709528 -0.4329272 -6.9140813 -1581.2097 0 856800 -1581.2097 -1581.2097 1.0435531 0.0071999329 0.48429393 2.6391654 -1581.2097 0 856900 -1581.2097 -1581.2097 -0.46912297 -0.70032497 -0.62132092 -0.085723042 -1581.2097 0 857000 -1581.2097 -1581.2097 0.16655316 0.1689168 0.1026348 0.22810789 -1581.2097 0 857100 -1581.2097 -1581.2097 -0.039498997 -0.13370435 -0.064081999 0.079289356 -1581.2097 0 857200 -1581.2097 -1581.2097 0.014826783 -0.071850631 0.1349014 -0.018570424 -1581.2097 0 857300 -1581.2097 -1581.2097 0.00049429817 0.0010024928 2.4760635e-05 0.00045564108 -1581.2097 0 857400 -1581.2097 -1581.2097 1.4018439e-05 7.4583692e-06 -7.7620837e-06 4.2359032e-05 -1581.2097 0 857500 -1581.2097 -1581.2097 3.9577006e-07 3.6815826e-07 -4.2947899e-07 1.2486309e-06 -1581.2097 0 857600 -1581.2097 -1581.2097 -8.6993894e-08 -1.2040518e-07 2.8852474e-08 -1.6942898e-07 -1581.2097 0 857636 -1581.2097 -1581.2097 -1.5941195e-08 -1.9532952e-08 -1.2393593e-08 -1.5897041e-08 -1581.2097 0 Loop time of 4.27867 on 1 procs for 1184 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 = -1581.20627863 -1581.20972424 -1581.20972424 Force two-norm initial, final = 2.98721 4.34182e-11 Force max component initial, final = 2.87296 2.25655e-11 Final line search alpha, max atom move = 1 2.25655e-11 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4611 | 3.4611 | 3.4611 | 0.0 | 80.89 Neigh | 0.24364 | 0.24364 | 0.24364 | 0.0 | 5.69 Comm | 0.15503 | 0.15503 | 0.15503 | 0.0 | 3.62 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.01 Modify | 0.0015981 | 0.0015981 | 0.0015981 | 0.0 | 0.04 Other | | 0.4169 | | | 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: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 134 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857636 -1581.1617 -1581.1617 278.7247 36.573174 3.9441377 795.65679 -1581.1617 0 857700 -1581.162 -1581.162 21.753762 47.567789 15.552453 2.1410455 -1581.162 0 857800 -1581.162 -1581.162 -0.99514534 -1.0894947 -0.44069507 -1.4552462 -1581.162 0 857881 -1581.1621 -1581.1621 -0.17100443 -0.18545318 -0.21416924 -0.11339088 -1581.1621 0 Loop time of 1.15229 on 1 procs for 245 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 = -1581.161714 -1581.16205025 -1581.16205025 Force two-norm initial, final = 0.949019 0.000445171 Force max component initial, final = 0.919175 0.000247425 Final line search alpha, max atom move = 1 0.000247425 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69864 | 0.69864 | 0.69864 | 0.0 | 60.63 Neigh | 0.28025 | 0.28025 | 0.28025 | 0.0 | 24.32 Comm | 0.039249 | 0.039249 | 0.039249 | 0.0 | 3.41 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.03 Other | | 0.1337 | | | 11.61 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: 59392 ave 59392 max 59392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59392 Ave neighs/atom = 512 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 : 857881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857881 -1581.2228 -1581.2228 -259.91675 105.6319 17.028644 -902.4108 -1581.2228 0 857900 -1581.2232 -1581.2232 54.931625 93.359452 102.31108 -30.875663 -1581.2232 0 858000 -1581.2233 -1581.2233 8.9138617 9.6998457 15.847474 1.1942651 -1581.2233 0 858100 -1581.2233 -1581.2233 1.1995821 1.0477559 0.24864805 2.3023423 -1581.2233 0 858200 -1581.2233 -1581.2233 -0.22510477 -0.39291205 -0.12946906 -0.1529332 -1581.2233 0 858300 -1581.2233 -1581.2233 -0.11777518 -0.19957354 -0.07503495 -0.078717067 -1581.2233 0 858400 -1581.2233 -1581.2233 -0.0057629791 -0.0026476621 -0.0039579433 -0.010683332 -1581.2233 0 858462 -1581.2233 -1581.2233 -0.00063447879 -0.00037517238 -0.00078920962 -0.00073905438 -1581.2233 0 Loop time of 2.3186 on 1 procs for 581 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 = -1581.22276702 -1581.22325526 -1581.22325526 Force two-norm initial, final = 1.08752 1.34091e-06 Force max component initial, final = 1.04254 9.11728e-07 Final line search alpha, max atom move = 1 9.11728e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7323 | 1.7323 | 1.7323 | 0.0 | 74.71 Neigh | 0.26454 | 0.26454 | 0.26454 | 0.0 | 11.41 Comm | 0.095938 | 0.095938 | 0.095938 | 0.0 | 4.14 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.03 Other | | 0.2249 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 Neighbor list builds = 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 : 858462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858462 -1581.39 -1581.39 -808.80908 231.87368 -30.995772 -2627.3052 -1581.39 0 858500 -1581.3936 -1581.3936 -76.460471 68.877958 -85.704768 -212.5546 -1581.3936 0 858600 -1581.3939 -1581.3939 -67.215486 -81.963953 19.489713 -139.17222 -1581.3939 0 858700 -1581.3939 -1581.3939 2.0985721 1.447566 2.7338267 2.1143235 -1581.3939 0 858800 -1581.3939 -1581.3939 0.2811168 0.19494937 0.35243131 0.29596974 -1581.3939 0 858900 -1581.3939 -1581.3939 -0.24777166 -0.59116328 -0.17898753 0.026835829 -1581.3939 0 859000 -1581.3939 -1581.3939 -0.02507301 -0.075639944 -0.00474257 0.0051634847 -1581.3939 0 859035 -1581.3939 -1581.3939 0.0074900715 -0.00089807058 0.0084567743 0.014911511 -1581.3939 0 Loop time of 1.83892 on 1 procs for 573 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 = -1581.38996694 -1581.39390393 -1581.39390393 Force two-norm initial, final = 3.1476 1.99974e-05 Force max component initial, final = 3.03517 1.72263e-05 Final line search alpha, max atom move = 1 1.72263e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3408 | 1.3408 | 1.3408 | 0.0 | 72.91 Neigh | 0.29094 | 0.29094 | 0.29094 | 0.0 | 15.82 Comm | 0.060266 | 0.060266 | 0.060266 | 0.0 | 3.28 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.04 Other | | 0.146 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 859035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859035 -1581.6659 -1581.6659 -1329.8419 329.82024 -47.862116 -4271.4839 -1581.6659 0 859100 -1581.6761 -1581.6761 -25.057196 -30.228014 -26.849524 -18.094048 -1581.6761 0 859200 -1581.6765 -1581.6765 2.3302789 4.3748699 -8.1550168 10.770984 -1581.6765 0 859300 -1581.6765 -1581.6765 -1.0128431 -1.1816639 -0.63100158 -1.2258637 -1581.6765 0 859400 -1581.6765 -1581.6765 1.8457412 0.0071806472 4.0105487 1.5194942 -1581.6765 0 859500 -1581.6765 -1581.6765 -0.023830997 0.0043766525 -0.12411787 0.048248224 -1581.6765 0 859600 -1581.6765 -1581.6765 0.032924625 -0.060221341 0.068832812 0.090162405 -1581.6765 0 859674 -1581.6765 -1581.6765 -0.00053511049 -0.0088429329 0.013142341 -0.0059047395 -1581.6765 0 Loop time of 2.0554 on 1 procs for 639 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 = -1581.66589122 -1581.67652826 -1581.67652826 Force two-norm initial, final = 5.11344 2.94865e-05 Force max component initial, final = 4.93404 1.51784e-05 Final line search alpha, max atom move = 1 1.51784e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4645 | 1.4645 | 1.4645 | 0.0 | 71.25 Neigh | 0.34082 | 0.34082 | 0.34082 | 0.0 | 16.58 Comm | 0.052477 | 0.052477 | 0.052477 | 0.0 | 2.55 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.04 Other | | 0.1966 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 164 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859674 -1582.0552 -1582.0552 -1772.6169 528.85256 -24.007078 -5822.6961 -1582.0552 0 859700 -1582.0734 -1582.0734 -473.27735 -398.70554 -66.107906 -955.01862 -1582.0734 0 859800 -1582.0754 -1582.0754 10.237103 -177.81741 170.36621 38.162514 -1582.0754 0 859900 -1582.0756 -1582.0756 6.9118132 -2.1806917 13.459747 9.4563846 -1582.0756 0 860000 -1582.0756 -1582.0756 6.2598811 2.3780965 12.50624 3.8953067 -1582.0756 0 860100 -1582.0756 -1582.0756 -1.3685948 -1.3461427 -2.0973072 -0.66233458 -1582.0756 0 860200 -1582.0756 -1582.0756 -0.43623284 -0.92657136 -0.19136284 -0.19076431 -1582.0756 0 860300 -1582.0756 -1582.0756 -0.011717638 -0.020361591 -0.019807127 0.0050158034 -1582.0756 0 860400 -1582.0756 -1582.0756 0.00014124856 0.0011975454 0.00049358372 -0.0012673834 -1582.0756 0 860444 -1582.0756 -1582.0756 0.00020852502 0.00074388913 -0.00013133865 1.3024575e-05 -1582.0756 0 Loop time of 2.6197 on 1 procs for 770 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 = -1582.05517345 -1582.07560046 -1582.07560046 Force two-norm initial, final = 6.98238 8.74036e-07 Force max component initial, final = 6.72463 8.58885e-07 Final line search alpha, max atom move = 1 8.58885e-07 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8616 | 1.8616 | 1.8616 | 0.0 | 71.06 Neigh | 0.41642 | 0.41642 | 0.41642 | 0.0 | 15.90 Comm | 0.096437 | 0.096437 | 0.096437 | 0.0 | 3.68 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.04 Other | | 0.2441 | | | 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 860444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860444 -1582.5634 -1582.5634 -2328.9238 545.99976 -78.73706 -7454.0341 -1582.5634 0 860500 -1582.5959 -1582.5959 -396.10245 -773.17992 -265.39441 -149.73302 -1582.5959 0 860600 -1582.5973 -1582.5973 -36.752736 70.036935 -113.74261 -66.552533 -1582.5973 0 860700 -1582.5973 -1582.5973 -7.2921318 -4.1134515 7.0643104 -24.827254 -1582.5973 0 860800 -1582.5973 -1582.5973 -0.082553372 -0.1843113 -0.34558238 0.28223357 -1582.5973 0 860900 -1582.5973 -1582.5973 -0.075769597 -0.18215621 -0.061836246 0.016683662 -1582.5973 0 861000 -1582.5973 -1582.5973 -0.020502537 -0.027304473 -0.039465937 0.0052628003 -1582.5973 0 861100 -1582.5973 -1582.5973 -0.0038452642 -0.0030397895 -0.0083180008 -0.00017800222 -1582.5973 0 861200 -1582.5973 -1582.5973 4.2924483e-06 1.9261366e-05 -8.9224858e-06 2.538465e-06 -1582.5973 0 861279 -1582.5973 -1582.5973 -8.1034322e-09 -6.3846542e-08 4.7734838e-09 3.4762761e-08 -1582.5973 0 Loop time of 2.22049 on 1 procs for 835 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 = -1582.5633941 -1582.59728981 -1582.59728981 Force two-norm initial, final = 8.92484 2.45778e-10 Force max component initial, final = 8.60653 7.36923e-11 Final line search alpha, max atom move = 1 7.36923e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6554 | 1.6554 | 1.6554 | 0.0 | 74.55 Neigh | 0.34717 | 0.34717 | 0.34717 | 0.0 | 15.63 Comm | 0.067674 | 0.067674 | 0.067674 | 0.0 | 3.05 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.04 Other | | 0.1492 | | | 6.72 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 190 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861279 -1583.1966 -1583.1966 -2875.8217 563.55666 -123.45697 -9067.5647 -1583.1966 0 861300 -1583.2399 -1583.2399 -1536.7966 -371.99612 -945.77634 -3292.6174 -1583.2399 0 861400 -1583.2472 -1583.2472 -140.75405 167.42732 136.51234 -726.20182 -1583.2472 0 861500 -1583.2475 -1583.2475 8.3029752 13.816693 -24.544586 35.636819 -1583.2475 0 861600 -1583.2475 -1583.2475 -0.59220823 2.2953111 -3.1438977 -0.92803807 -1583.2475 0 861700 -1583.2475 -1583.2475 0.22160666 0.44350446 -0.15525772 0.37657324 -1583.2475 0 861800 -1583.2475 -1583.2475 -0.17180097 -0.11608783 -0.23303063 -0.16628445 -1583.2475 0 861900 -1583.2475 -1583.2475 0.096932546 0.1540111 -0.4253305 0.56211704 -1583.2475 0 862000 -1583.2475 -1583.2475 -0.0031537288 0.0011633529 -0.0043946871 -0.0062298523 -1583.2475 0 862100 -1583.2475 -1583.2475 -2.5893972e-05 -6.4998429e-05 -0.00019876018 0.00018607669 -1583.2475 0 862200 -1583.2475 -1583.2475 -1.7151671e-06 -1.224345e-06 -1.9044853e-06 -2.0166712e-06 -1583.2475 0 862263 -1583.2475 -1583.2475 3.577707e-08 1.1695003e-07 -1.0943474e-07 9.9815921e-08 -1583.2475 0 Loop time of 3.00509 on 1 procs for 984 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 = -1583.19662054 -1583.24753993 -1583.24753993 Force two-norm initial, final = 10.8482 3.1366e-10 Force max component initial, final = 10.4662 1.3493e-10 Final line search alpha, max atom move = 1 1.3493e-10 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1529 | 2.1529 | 2.1529 | 0.0 | 71.64 Neigh | 0.50042 | 0.50042 | 0.50042 | 0.0 | 16.65 Comm | 0.15233 | 0.15233 | 0.15233 | 0.0 | 5.07 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.04 Other | | 0.1981 | | | 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: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 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 : 862263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862263 -1583.9617 -1583.9617 -3367.6173 542.54121 -69.277108 -10576.116 -1583.9617 0 862300 -1584.0262 -1584.0262 287.61387 471.94211 92.475415 298.4241 -1584.0262 0 862400 -1584.0326 -1584.0326 -43.530875 93.93357 -135.60835 -88.917845 -1584.0326 0 862500 -1584.0326 -1584.0326 -12.478685 -26.591729 -15.514071 4.669747 -1584.0326 0 862600 -1584.0327 -1584.0327 13.950663 -6.90059 23.089741 25.662839 -1584.0327 0 862700 -1584.0327 -1584.0327 -1.9001323 -3.8036167 0.065862186 -1.9626424 -1584.0327 0 862800 -1584.0327 -1584.0327 0.056735245 0.079476434 0.051945396 0.038783906 -1584.0327 0 862900 -1584.0327 -1584.0327 -0.0018995852 -0.081407252 0.037608556 0.03809994 -1584.0327 0 863000 -1584.0327 -1584.0327 -0.0053970499 -0.0056925643 -0.0054016634 -0.0050969219 -1584.0327 0 863100 -1584.0327 -1584.0327 -7.192181e-05 -0.0005064081 0.00023748373 5.3158936e-05 -1584.0327 0 863200 -1584.0327 -1584.0327 -6.4447433e-07 -1.0083779e-06 2.0769023e-07 -1.1327354e-06 -1584.0327 0 863217 -1584.0327 -1584.0327 -7.1226286e-08 -1.3233031e-08 -3.2288035e-08 -1.6815779e-07 -1584.0327 0 Loop time of 3.79969 on 1 procs for 954 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 = -1583.96167156 -1584.03265419 -1584.03265419 Force two-norm initial, final = 12.649 2.71625e-10 Force max component initial, final = 12.2026 1.9402e-10 Final line search alpha, max atom move = 1 1.9402e-10 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7474 | 2.7474 | 2.7474 | 0.0 | 72.30 Neigh | 0.4757 | 0.4757 | 0.4757 | 0.0 | 12.52 Comm | 0.16654 | 0.16654 | 0.16654 | 0.0 | 4.38 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.01 Modify | 0.0012004 | 0.0012004 | 0.0012004 | 0.0 | 0.03 Other | | 0.4086 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 264 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863217 -1584.8629 -1584.8629 -3837.7575 486.1199 -2.7709464 -11996.621 -1584.8629 0 863300 -1584.9552 -1584.9552 116.74473 81.149245 -99.795621 368.88058 -1584.9552 0 863400 -1584.9566 -1584.9566 -51.007039 -61.465921 48.38876 -139.94396 -1584.9566 0 863500 -1584.9566 -1584.9566 -15.986257 -14.515794 -26.260838 -7.1821386 -1584.9566 0 863600 -1584.9566 -1584.9566 -0.73668293 -0.61238903 -1.3164066 -0.2812532 -1584.9566 0 863700 -1584.9566 -1584.9566 0.1901953 -0.27965175 0.74236265 0.10787501 -1584.9566 0 863800 -1584.9566 -1584.9566 0.11800261 0.31356222 0.015421671 0.025023926 -1584.9566 0 863900 -1584.9566 -1584.9566 0.39304031 0.23818814 0.68693563 0.25399716 -1584.9566 0 864000 -1584.9566 -1584.9566 0.064729501 0.059795634 0.067478115 0.066914754 -1584.9566 0 864100 -1584.9566 -1584.9566 -0.0083064438 -0.008666124 -0.016098108 -0.00015509925 -1584.9566 0 864200 -1584.9566 -1584.9566 2.676565e-06 0.0004202272 0.00011579499 -0.0005279925 -1584.9566 0 864300 -1584.9566 -1584.9566 -6.951808e-08 5.4443678e-07 -7.9165555e-07 3.8664534e-08 -1584.9566 0 864400 -1584.9566 -1584.9566 4.7134912e-08 3.8385413e-07 -5.2359263e-08 -1.9009013e-07 -1584.9566 0 864449 -1584.9566 -1584.9566 -1.3519261e-08 6.0948687e-09 -2.2788542e-08 -2.3864109e-08 -1584.9566 0 Loop time of 3.62317 on 1 procs for 1232 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 = -1584.86292367 -1584.95657625 -1584.95657625 Force two-norm initial, final = 14.3465 5.43325e-11 Force max component initial, final = 13.8353 2.75221e-11 Final line search alpha, max atom move = 1 2.75221e-11 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7397 | 2.7397 | 2.7397 | 0.0 | 75.62 Neigh | 0.39789 | 0.39789 | 0.39789 | 0.0 | 10.98 Comm | 0.16689 | 0.16689 | 0.16689 | 0.0 | 4.61 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.01 Modify | 0.0015171 | 0.0015171 | 0.0015171 | 0.0 | 0.04 Other | | 0.3168 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59466 ave 59466 max 59466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59466 Ave neighs/atom = 512.638 Neighbor list builds = 242 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 : 864449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864449 -1585.9009 -1585.9009 -4389.662 204.38665 -3.8648817 -13369.508 -1585.9009 0 864500 -1586.0128 -1586.0128 -546.52955 -146.5279 -1265.1728 -227.88793 -1586.0128 0 864600 -1586.0188 -1586.0188 -2.5913446 -43.775548 -221.38325 257.38476 -1586.0188 0 864700 -1586.0191 -1586.0191 -0.11485119 -15.188417 13.969584 0.87427932 -1586.0191 0 864800 -1586.0191 -1586.0191 -4.4440976 -4.5048715 -5.1637846 -3.6636366 -1586.0191 0 864900 -1586.0191 -1586.0191 1.0219593 8.7583207 3.074282 -8.7667248 -1586.0191 0 865000 -1586.0192 -1586.0192 -0.060700398 -0.10065303 -0.035471979 -0.045976188 -1586.0192 0 865100 -1586.0192 -1586.0192 -0.0078848008 -0.0064218029 -0.015003487 -0.0022291126 -1586.0192 0 865162 -1586.0192 -1586.0192 -4.0373028e-05 0.00050861135 0.00093154528 -0.0015612757 -1586.0192 0 Loop time of 2.59908 on 1 procs for 713 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 = -1585.90092823 -1586.01915071 -1586.01915071 Force two-norm initial, final = 15.9773 2.22212e-06 Force max component initial, final = 15.4106 1.79968e-06 Final line search alpha, max atom move = 1 1.79968e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7458 | 1.7458 | 1.7458 | 0.0 | 67.17 Neigh | 0.54709 | 0.54709 | 0.54709 | 0.0 | 21.05 Comm | 0.12386 | 0.12386 | 0.12386 | 0.0 | 4.77 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.03 Other | | 0.1813 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 272 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865162 -1587.0643 -1587.0643 -4711.8273 -60.196921 175.57565 -14250.861 -1587.0643 0 865200 -1587.1952 -1587.1952 29.698096 -358.16971 29.351554 417.91244 -1587.1952 0 865300 -1587.2032 -1587.2032 57.27292 -36.949175 51.570517 157.19742 -1587.2032 0 865400 -1587.2036 -1587.2036 -1.2505276 -2.5603705 -6.949659 5.7584467 -1587.2036 0 865500 -1587.2036 -1587.2036 0.35134895 4.2577936 -4.2993066 1.0955598 -1587.2036 0 865600 -1587.2036 -1587.2036 -0.62149906 -8.901659 9.7987431 -2.7615812 -1587.2036 0 865700 -1587.2036 -1587.2036 -4.649631 -3.9492312 -5.7446611 -4.2550008 -1587.2036 0 865772 -1587.2036 -1587.2036 -0.34391062 0.046942707 -0.078689848 -0.99998472 -1587.2036 0 Loop time of 2.16583 on 1 procs for 610 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 = -1587.06429145 -1587.20359944 -1587.20359944 Force two-norm initial, final = 17.0481 0.00141521 Force max component initial, final = 16.4171 0.00115204 Final line search alpha, max atom move = 1 0.00115204 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3976 | 1.3976 | 1.3976 | 0.0 | 64.53 Neigh | 0.55668 | 0.55668 | 0.55668 | 0.0 | 25.70 Comm | 0.062724 | 0.062724 | 0.062724 | 0.0 | 2.90 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.03 Other | | 0.148 | | | 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 322 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865772 -1588.3197 -1588.3197 -5077.8464 -548.78266 261.46452 -14946.221 -1588.3197 0 865800 -1588.4611 -1588.4611 -363.496 684.58852 472.57734 -2247.6538 -1588.4611 0 865900 -1588.4726 -1588.4726 -41.066979 26.134514 -22.6544 -126.68105 -1588.4726 0 866000 -1588.4734 -1588.4734 6.6117141 7.9853878 6.1472336 5.702521 -1588.4734 0 866100 -1588.4734 -1588.4734 2.278096 8.3311264 -5.453743 3.9569047 -1588.4734 0 866200 -1588.4734 -1588.4734 -0.21187801 0.28954761 -0.15618496 -0.76899667 -1588.4734 0 866300 -1588.4734 -1588.4734 -0.041452362 0.14363354 -0.36530542 0.097314797 -1588.4734 0 866375 -1588.4734 -1588.4734 -0.15253047 -0.65069706 -0.20679304 0.39989868 -1588.4734 0 Loop time of 1.79753 on 1 procs for 603 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 = -1588.31971819 -1588.47343716 -1588.47343716 Force two-norm initial, final = 17.8874 0.000945023 Force max component initial, final = 17.2078 0.000748602 Final line search alpha, max atom move = 1 0.000748602 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2236 | 1.2236 | 1.2236 | 0.0 | 68.07 Neigh | 0.36846 | 0.36846 | 0.36846 | 0.0 | 20.50 Comm | 0.053322 | 0.053322 | 0.053322 | 0.0 | 2.97 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.04 Other | | 0.1513 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 262 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866375 -1589.6043 -1589.6043 -4999.2207 -1107.51 630.99191 -14521.144 -1589.6043 0 866400 -1589.7387 -1589.7387 1283.7218 -356.43685 1872.2872 2335.3151 -1589.7387 0 866500 -1589.7538 -1589.7538 -7.8586486 -16.321544 -32.734175 25.479774 -1589.7538 0 866600 -1589.754 -1589.754 0.52213482 2.9178933 -0.013517261 -1.3379715 -1589.754 0 866700 -1589.754 -1589.754 8.9180224 15.949935 20.551666 -9.7475343 -1589.754 0 866800 -1589.754 -1589.754 -2.1945795 -1.345346 -3.2478578 -1.9905349 -1589.754 0 866900 -1589.754 -1589.754 0.39221947 0.090190096 -0.22619561 1.3126639 -1589.754 0 867000 -1589.754 -1589.754 -0.0098939122 -0.010254779 -0.015004811 -0.0044221471 -1589.754 0 867100 -1589.754 -1589.754 5.6755535e-05 0.00011365947 0.0001205882 -6.3981065e-05 -1589.754 0 867200 -1589.754 -1589.754 -1.4791203e-06 -1.1124205e-06 -3.4420765e-06 1.1713618e-07 -1589.754 0 867279 -1589.754 -1589.754 -6.2551509e-08 -6.7175316e-08 -5.5183118e-08 -6.5296093e-08 -1589.754 0 Loop time of 1.86896 on 1 procs for 904 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 = -1589.60425614 -1589.75399775 -1589.75399775 Force two-norm initial, final = 17.4507 1.36147e-10 Force max component initial, final = 16.708 7.72383e-11 Final line search alpha, max atom move = 1 7.72383e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3292 | 1.3292 | 1.3292 | 0.0 | 71.12 Neigh | 0.29787 | 0.29787 | 0.29787 | 0.0 | 15.94 Comm | 0.068525 | 0.068525 | 0.068525 | 0.0 | 3.67 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.05 Other | | 0.1721 | | | 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: 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 = 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 : 867279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867279 -1590.8046 -1590.8046 -4670.6388 -1855.1646 1068.8144 -13225.566 -1590.8046 0 867300 -1590.9127 -1590.9127 492.93891 -2184.3129 2521.431 1141.6987 -1590.9127 0 867400 -1590.9269 -1590.9269 -80.79966 -129.32141 -71.40179 -41.675783 -1590.9269 0 867500 -1590.9279 -1590.9279 -14.215821 -9.7052828 -33.485124 0.54294491 -1590.9279 0 867600 -1590.9279 -1590.9279 -5.4711872 -5.6040772 -5.2645145 -5.5449698 -1590.9279 0 867700 -1590.9279 -1590.9279 -0.17447939 -0.25451409 -0.79880017 0.52987608 -1590.9279 0 867800 -1590.9279 -1590.9279 -0.54690817 -2.1372367 0.38167732 0.11483482 -1590.9279 0 867900 -1590.9279 -1590.9279 -0.87730337 0.097256512 -1.636179 -1.0929876 -1590.9279 0 868000 -1590.9279 -1590.9279 -0.01911946 -0.022688302 -0.031478987 -0.0031910918 -1590.9279 0 868100 -1590.9279 -1590.9279 0.0034489868 0.0030738666 -0.0016490624 0.0089221563 -1590.9279 0 868200 -1590.9279 -1590.9279 -0.0001842995 0.003157682 -0.0038390547 0.00012847417 -1590.9279 0 868300 -1590.9279 -1590.9279 -0.00095027777 -0.00094029795 -0.0015502778 -0.00036025759 -1590.9279 0 868400 -1590.9279 -1590.9279 -1.9572089e-05 -2.8757617e-05 -1.943817e-05 -1.052048e-05 -1590.9279 0 868491 -1590.9279 -1590.9279 -3.5671458e-08 -7.1980834e-08 1.7299973e-08 -5.2333513e-08 -1590.9279 0 Loop time of 3.61089 on 1 procs for 1212 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 = -1590.80462001 -1590.92793768 -1590.92793768 Force two-norm initial, final = 16.0265 1.13606e-10 Force max component initial, final = 15.2084 8.27249e-11 Final line search alpha, max atom move = 1 8.27249e-11 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9904 | 2.9904 | 2.9904 | 0.0 | 82.82 Neigh | 0.20729 | 0.20729 | 0.20729 | 0.0 | 5.74 Comm | 0.13537 | 0.13537 | 0.13537 | 0.0 | 3.75 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.01 Modify | 0.0013802 | 0.0013802 | 0.0013802 | 0.0 | 0.04 Other | | 0.2761 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 868491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868491 -1591.7703 -1591.7703 -3663.3951 -2558.2728 1742.921 -10174.833 -1591.7703 0 868500 -1591.8211 -1591.8211 -1597.1058 -760.6141 -186.78498 -3843.9183 -1591.8211 0 868600 -1591.8442 -1591.8442 174.13899 229.43628 330.83729 -37.856613 -1591.8442 0 868700 -1591.8446 -1591.8446 6.749101 9.4903507 6.2927843 4.464168 -1591.8446 0 868800 -1591.8446 -1591.8446 8.1076774 7.7589073 -18.470378 35.034503 -1591.8446 0 868900 -1591.8446 -1591.8446 -0.10859079 -0.10448506 0.55942121 -0.78070853 -1591.8446 0 869000 -1591.8446 -1591.8446 0.2064434 -0.37173585 0.41192609 0.57913998 -1591.8446 0 869100 -1591.8446 -1591.8446 0.33630811 0.51713285 0.93601978 -0.44422829 -1591.8446 0 869200 -1591.8446 -1591.8446 -0.4112195 -0.68982715 -0.68025413 0.13642278 -1591.8446 0 869300 -1591.8446 -1591.8446 -0.16840373 -0.26594981 -0.17882499 -0.0604364 -1591.8446 0 869360 -1591.8446 -1591.8446 0.010727078 -0.024168154 0.061845774 -0.0054963869 -1591.8446 0 Loop time of 2.29654 on 1 procs for 869 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 = -1591.77031729 -1591.84461083 -1591.84461083 Force two-norm initial, final = 12.7113 8.7368e-05 Force max component initial, final = 11.6943 7.10457e-05 Final line search alpha, max atom move = 1 7.10457e-05 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7381 | 1.7381 | 1.7381 | 0.0 | 75.68 Neigh | 0.2854 | 0.2854 | 0.2854 | 0.0 | 12.43 Comm | 0.091656 | 0.091656 | 0.091656 | 0.0 | 3.99 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.04 Other | | 0.1802 | | | 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: 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 = 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 : 869360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869360 -1592.3483 -1592.3483 -2335.6475 -3343.4519 2482.8123 -6146.3031 -1592.3483 0 869400 -1592.3723 -1592.3723 13.3761 102.48939 85.993062 -148.35415 -1592.3723 0 869500 -1592.3738 -1592.3738 -168.34181 -156.48222 -243.99117 -104.55203 -1592.3738 0 869600 -1592.3739 -1592.3739 -11.396437 5.6681102 -5.2468887 -34.610534 -1592.3739 0 869700 -1592.3739 -1592.3739 -1.0850442 -1.0366865 -3.6445928 1.4261466 -1592.3739 0 869800 -1592.3739 -1592.3739 0.59815059 0.12018563 -0.23545147 1.9097176 -1592.3739 0 869900 -1592.3739 -1592.3739 -0.049045977 0.077570227 0.025101223 -0.24980938 -1592.3739 0 869987 -1592.3739 -1592.3739 -0.12410114 0.043562463 -0.11674192 -0.29912395 -1592.3739 0 Loop time of 1.33286 on 1 procs for 627 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 = -1592.34834524 -1592.37388148 -1592.37388148 Force two-norm initial, final = 8.77535 0.000384376 Force max component initial, final = 7.06149 0.000343683 Final line search alpha, max atom move = 1 0.000343683 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87469 | 0.87469 | 0.87469 | 0.0 | 65.62 Neigh | 0.28342 | 0.28342 | 0.28342 | 0.0 | 21.26 Comm | 0.06251 | 0.06251 | 0.06251 | 0.0 | 4.69 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.05 Other | | 0.1114 | | | 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: 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 = 234 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 : 869987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869987 -1592.4703 -1592.4703 -488.62096 -3448.7555 3128.536 -1145.6433 -1592.4703 0 870000 -1592.4718 -1592.4718 -135.36029 -86.842988 -134.96406 -184.27381 -1592.4718 0 870100 -1592.4719 -1592.4719 -11.053314 31.603013 -38.250995 -26.511959 -1592.4719 0 870200 -1592.4719 -1592.4719 -0.072982485 0.6773433 -3.0408999 2.1446091 -1592.4719 0 870300 -1592.4719 -1592.4719 0.2952599 2.2483797 0.39629356 -1.7588936 -1592.4719 0 870370 -1592.4719 -1592.4719 -0.019341788 0.00229263 -0.072975767 0.012657774 -1592.4719 0 Loop time of 0.763744 on 1 procs for 383 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 = -1592.47027223 -1592.47193007 -1592.47193007 Force two-norm initial, final = 5.52078 9.64133e-05 Force max component initial, final = 3.96138 8.37999e-05 Final line search alpha, max atom move = 1 8.37999e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5743 | 0.5743 | 0.5743 | 0.0 | 75.20 Neigh | 0.10702 | 0.10702 | 0.10702 | 0.0 | 14.01 Comm | 0.025747 | 0.025747 | 0.025747 | 0.0 | 3.37 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.06 Other | | 0.05616 | | | 7.35 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: 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 = 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 : 870370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870370 -1592.1999 -1592.1999 1200.5898 -3321.8617 3646.5113 3277.1199 -1592.1999 0 870400 -1592.2071 -1592.2071 -43.665958 -53.394163 -19.187488 -58.416224 -1592.2071 0 870500 -1592.2076 -1592.2076 -81.777421 -33.148096 -84.705323 -127.47884 -1592.2076 0 870600 -1592.2076 -1592.2076 -8.7369427 -11.897344 -2.5982494 -11.715234 -1592.2076 0 870700 -1592.2076 -1592.2076 -2.5855722 -9.3997633 0.58704613 1.0560006 -1592.2076 0 870800 -1592.2076 -1592.2076 0.12455902 1.0555067 0.40522756 -1.0870572 -1592.2076 0 870900 -1592.2076 -1592.2076 -0.0052252739 0.012304403 -0.0085072923 -0.019472933 -1592.2076 0 870940 -1592.2076 -1592.2076 0.0044773967 -0.0045587682 0.0067902557 0.011200703 -1592.2076 0 Loop time of 1.14754 on 1 procs for 570 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 = -1592.19993716 -1592.20762413 -1592.20762413 Force two-norm initial, final = 6.89488 2.90832e-05 Force max component initial, final = 4.18835 1.28646e-05 Final line search alpha, max atom move = 1 1.28646e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81848 | 0.81848 | 0.81848 | 0.0 | 71.33 Neigh | 0.17946 | 0.17946 | 0.17946 | 0.0 | 15.64 Comm | 0.039899 | 0.039899 | 0.039899 | 0.0 | 3.48 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.05 Other | | 0.109 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 870940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870940 -1591.6927 -1591.6927 2245.1026 -2958.3093 3591.6947 6101.9225 -1591.6927 0 871000 -1591.7154 -1591.7154 5.0863792 173.6875 140.65974 -299.08809 -1591.7154 0 871100 -1591.7162 -1591.7162 25.848696 7.4692188 62.521572 7.5552966 -1591.7162 0 871200 -1591.7162 -1591.7162 -12.618239 -8.6817359 -14.052833 -15.120149 -1591.7162 0 871300 -1591.7162 -1591.7162 0.28481506 0.16742937 -0.40704435 1.0940602 -1591.7162 0 871400 -1591.7162 -1591.7162 -0.084331038 -0.4453815 -0.28226671 0.4746551 -1591.7162 0 871500 -1591.7162 -1591.7162 -0.16804149 0.38337426 -1.3141662 0.42666744 -1591.7162 0 871600 -1591.7162 -1591.7162 0.27033348 0.41669066 -0.042219362 0.43652915 -1591.7162 0 871700 -1591.7162 -1591.7162 0.046373012 0.016595147 0.13829801 -0.015774124 -1591.7162 0 871781 -1591.7162 -1591.7162 -0.015699048 -0.022714041 -0.0042411279 -0.020141974 -1591.7162 0 Loop time of 1.57634 on 1 procs for 841 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 = -1591.69269 -1591.71622566 -1591.71622566 Force two-norm initial, final = 9.06419 6.10482e-05 Force max component initial, final = 7.00938 2.6103e-05 Final line search alpha, max atom move = 1 2.6103e-05 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1708 | 1.1708 | 1.1708 | 0.0 | 74.27 Neigh | 0.19919 | 0.19919 | 0.19919 | 0.0 | 12.64 Comm | 0.056904 | 0.056904 | 0.056904 | 0.0 | 3.61 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.06 Other | | 0.1483 | | | 9.41 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: 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 = 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 : 871781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871781 -1591.0999 -1591.0999 2752.3465 -2494.6295 3306.599 7445.07 -1591.0999 0 871800 -1591.1291 -1591.1291 -651.71082 -902.33784 -444.34778 -608.44683 -1591.1291 0 871900 -1591.1328 -1591.1328 -22.921432 -61.1444 65.257052 -72.876946 -1591.1328 0 872000 -1591.1329 -1591.1329 -2.2217364 6.4002788 -5.6321333 -7.4333547 -1591.1329 0 872100 -1591.1329 -1591.1329 -1.7368414 -2.614786 -1.250389 -1.3453493 -1591.1329 0 872200 -1591.1329 -1591.1329 -0.22517329 0.1129177 0.078413012 -0.86685057 -1591.1329 0 872300 -1591.1329 -1591.1329 0.01659624 -0.10042001 0.024792863 0.12541587 -1591.1329 0 872400 -1591.1329 -1591.1329 -0.058213051 0.19213193 -0.026018081 -0.34075301 -1591.1329 0 872500 -1591.1329 -1591.1329 -0.15356594 0.18035943 -0.56263359 -0.078423661 -1591.1329 0 872600 -1591.1329 -1591.1329 -4.8445909e-05 -0.00022825824 -0.00017064623 0.00025356675 -1591.1329 0 872700 -1591.1329 -1591.1329 1.4558825e-05 1.0131189e-05 1.4741576e-05 1.880371e-05 -1591.1329 0 872720 -1591.1329 -1591.1329 2.9926969e-05 -2.4226164e-05 6.9570292e-06 0.00010705004 -1591.1329 0 Loop time of 1.93513 on 1 procs for 939 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 = -1591.09985518 -1591.13286705 -1591.13286705 Force two-norm initial, final = 10.1101 1.26721e-07 Force max component initial, final = 8.55399 1.22988e-07 Final line search alpha, max atom move = 1 1.22988e-07 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.469 | 1.469 | 1.469 | 0.0 | 75.91 Neigh | 0.22734 | 0.22734 | 0.22734 | 0.0 | 11.75 Comm | 0.068476 | 0.068476 | 0.068476 | 0.0 | 3.54 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.05 Other | | 0.1691 | | | 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: 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 = 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 : 872720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872720 -1590.5264 -1590.5264 2693.1604 -2094.0189 2820.1114 7353.3888 -1590.5264 0 872800 -1590.5578 -1590.5578 -85.212395 167.09708 -164.56642 -258.16784 -1590.5578 0 872900 -1590.5583 -1590.5583 2.3885701 -7.3282916 0.67225457 13.821747 -1590.5583 0 873000 -1590.5583 -1590.5583 1.5292583 1.3688556 1.5165488 1.7023704 -1590.5583 0 873100 -1590.5583 -1590.5583 1.6777636 2.0742531 3.9387266 -0.97968903 -1590.5583 0 873200 -1590.5583 -1590.5583 0.17234272 0.10963516 0.22258494 0.18480807 -1590.5583 0 873300 -1590.5583 -1590.5583 0.019036376 0.015776845 0.017716514 0.023615768 -1590.5583 0 873400 -1590.5583 -1590.5583 -2.4413143e-05 -0.0011586454 -0.0010670253 0.0021524313 -1590.5583 0 873464 -1590.5583 -1590.5583 -1.6517933e-05 -1.8220589e-05 -1.453397e-05 -1.6799241e-05 -1590.5583 0 Loop time of 2.51618 on 1 procs for 744 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 = -1590.52639985 -1590.55830946 -1590.55830946 Force two-norm initial, final = 9.6916 3.62966e-08 Force max component initial, final = 8.45075 2.09476e-08 Final line search alpha, max atom move = 1 2.09476e-08 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9162 | 1.9162 | 1.9162 | 0.0 | 76.16 Neigh | 0.30917 | 0.30917 | 0.30917 | 0.0 | 12.29 Comm | 0.078219 | 0.078219 | 0.078219 | 0.0 | 3.11 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.03 Other | | 0.2115 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 873464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873464 -1590.0312 -1590.0312 2380.1412 -1591.6133 2309.9765 6422.0604 -1590.0312 0 873500 -1590.0542 -1590.0542 0.50074587 -74.648816 27.400035 48.751019 -1590.0542 0 873600 -1590.0556 -1590.0556 -8.4843536 -9.0212175 -6.5855501 -9.8462931 -1590.0556 0 873700 -1590.0556 -1590.0556 -1.2134404 11.4833 -13.017717 -2.1059033 -1590.0556 0 873800 -1590.0556 -1590.0556 -3.3550914 -18.16122 0.34675411 7.7491915 -1590.0556 0 873900 -1590.0556 -1590.0556 -0.94223133 0.50550029 -1.2423404 -2.0898539 -1590.0556 0 874000 -1590.0556 -1590.0556 0.106549 0.043015484 0.067967009 0.2086645 -1590.0556 0 874100 -1590.0556 -1590.0556 0.00025465454 0.0001371962 0.00039582029 0.00023094712 -1590.0556 0 874200 -1590.0556 -1590.0556 6.3302288e-06 -2.2110458e-05 9.017272e-05 -4.9071576e-05 -1590.0556 0 874268 -1590.0556 -1590.0556 -3.7531284e-08 5.8351108e-08 -2.0974281e-07 3.8797851e-08 -1590.0556 0 Loop time of 1.67767 on 1 procs for 804 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 = -1590.03115515 -1590.05561054 -1590.05561054 Force two-norm initial, final = 8.34429 2.58875e-10 Force max component initial, final = 7.38228 2.41145e-10 Final line search alpha, max atom move = 1 2.41145e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2762 | 1.2762 | 1.2762 | 0.0 | 76.07 Neigh | 0.19263 | 0.19263 | 0.19263 | 0.0 | 11.48 Comm | 0.056488 | 0.056488 | 0.056488 | 0.0 | 3.37 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.05 Other | | 0.1512 | | | 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: 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 = 165 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 : 874268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874268 -1589.6464 -1589.6464 1842.8512 -1141.4546 1666.6754 5003.3327 -1589.6464 0 874300 -1589.6601 -1589.6601 -104.66695 -218.00978 -85.367889 -10.623179 -1589.6601 0 874400 -1589.6614 -1589.6614 57.323065 -3.8701672 46.106288 129.73307 -1589.6614 0 874500 -1589.6614 -1589.6614 -3.522412 5.7181407 0.81184881 -17.097226 -1589.6614 0 874600 -1589.6614 -1589.6614 1.6995686 4.8146416 -2.4715082 2.7555725 -1589.6614 0 874700 -1589.6614 -1589.6614 -0.24573304 -0.32809929 -0.11349628 -0.29560354 -1589.6614 0 874800 -1589.6614 -1589.6614 -0.30863485 -0.53025192 -0.18104579 -0.21460683 -1589.6614 0 874900 -1589.6614 -1589.6614 0.24161317 0.20027484 0.27182791 0.25273675 -1589.6614 0 875000 -1589.6614 -1589.6614 0.0060904895 -0.0064159373 0.012952659 0.011734746 -1589.6614 0 875031 -1589.6614 -1589.6614 -0.013369653 -0.0099752504 -0.015789304 -0.014344405 -1589.6614 0 Loop time of 2.27808 on 1 procs for 763 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 = -1589.64641636 -1589.66142889 -1589.66142889 Force two-norm initial, final = 6.43118 2.78567e-05 Force max component initial, final = 5.75272 1.81569e-05 Final line search alpha, max atom move = 1 1.81569e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7308 | 1.7308 | 1.7308 | 0.0 | 75.98 Neigh | 0.27451 | 0.27451 | 0.27451 | 0.0 | 12.05 Comm | 0.068942 | 0.068942 | 0.068942 | 0.0 | 3.03 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.04 Other | | 0.2028 | | | 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: 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 = 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 : 875031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875031 -1589.3881 -1589.3881 1203.7844 -825.98616 1076.6929 3360.6466 -1589.3881 0 875100 -1589.3948 -1589.3948 -107.84901 -100.6749 -74.687008 -148.18513 -1589.3948 0 875200 -1589.3949 -1589.3949 -6.7212582 -31.476339 19.182096 -7.8695313 -1589.3949 0 875300 -1589.3949 -1589.3949 5.2732281 -3.9336266 9.569095 10.184216 -1589.3949 0 875400 -1589.3949 -1589.3949 0.67500124 0.45379491 0.71393629 0.85727252 -1589.3949 0 875425 -1589.3949 -1589.3949 -0.082944005 -0.11311067 0.16556013 -0.30128147 -1589.3949 0 Loop time of 0.882733 on 1 procs for 394 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 = -1589.38805938 -1589.39493529 -1589.39493529 Force two-norm initial, final = 4.31987 0.000793405 Force max component initial, final = 3.86469 0.000346462 Final line search alpha, max atom move = 1 0.000346462 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59667 | 0.59667 | 0.59667 | 0.0 | 67.59 Neigh | 0.18579 | 0.18579 | 0.18579 | 0.0 | 21.05 Comm | 0.031791 | 0.031791 | 0.031791 | 0.0 | 3.60 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.05 Other | | 0.06794 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59691 ave 59691 max 59691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59691 Ave neighs/atom = 514.578 Neighbor list builds = 136 Dangerous builds = 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 : 875425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875425 -1589.2645 -1589.2645 592.86658 -346.62364 536.90822 1588.3152 -1589.2645 0 875500 -1589.2661 -1589.2661 49.009169 0.0057291033 203.15427 -56.13249 -1589.2661 0 875600 -1589.2661 -1589.2661 3.9812705 1.0625191 6.4394902 4.4418022 -1589.2661 0 875700 -1589.2661 -1589.2661 3.1019817 0.13757584 4.7561461 4.4122233 -1589.2661 0 875800 -1589.2661 -1589.2661 -0.0042873076 0.20591088 -0.10098337 -0.11778944 -1589.2661 0 875900 -1589.2661 -1589.2661 -0.0027931635 -0.0019486051 -0.0018060327 -0.0046248526 -1589.2661 0 876000 -1589.2661 -1589.2661 -0.0014656953 -0.00017479238 -0.00073203517 -0.0034902583 -1589.2661 0 876100 -1589.2661 -1589.2661 -0.00028980092 -0.0002978562 -0.00022895309 -0.00034259347 -1589.2661 0 876200 -1589.2661 -1589.2661 6.6068173e-08 5.1680063e-08 4.9713532e-08 9.6810924e-08 -1589.2661 0 876266 -1589.2661 -1589.2661 -3.0832369e-08 -5.7648356e-08 -8.8439678e-09 -2.6004783e-08 -1589.2661 0 Loop time of 1.72505 on 1 procs for 841 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 = -1589.26445444 -1589.26610146 -1589.26610146 Force two-norm initial, final = 2.04423 1.19904e-10 Force max component initial, final = 1.82676 6.6308e-11 Final line search alpha, max atom move = 1 6.6308e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2224 | 1.2224 | 1.2224 | 0.0 | 70.86 Neigh | 0.26555 | 0.26555 | 0.26555 | 0.0 | 15.39 Comm | 0.0719 | 0.0719 | 0.0719 | 0.0 | 4.17 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.05 Other | | 0.1642 | | | 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: 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 = 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 : 876266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876266 -1589.2777 -1589.2777 -21.742353 33.358775 -7.0087512 -91.577082 -1589.2777 0 876300 -1589.2777 -1589.2777 -11.883168 14.801046 -24.581215 -25.869335 -1589.2777 0 876400 -1589.2777 -1589.2777 0.41015581 0.49089668 0.31756728 0.42200346 -1589.2777 0 876500 -1589.2777 -1589.2777 -0.027792489 0.021900964 -0.098172471 -0.0071059607 -1589.2777 0 876600 -1589.2777 -1589.2777 -0.0099217553 -0.015489006 -0.007927307 -0.0063489532 -1589.2777 0 876700 -1589.2777 -1589.2777 -7.2168947e-08 3.5552337e-08 -2.7272407e-08 -2.2478677e-07 -1589.2777 0 876800 -1589.2777 -1589.2777 -3.166899e-09 -7.2572067e-08 6.8160336e-10 6.2389767e-08 -1589.2777 0 876845 -1589.2777 -1589.2777 -3.876819e-08 3.5068657e-09 1.257674e-08 -1.3238817e-07 -1589.2777 0 Loop time of 1.06325 on 1 procs for 579 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 = -1589.27765201 -1589.2776589 -1589.2776589 Force two-norm initial, final = 0.118018 1.62708e-10 Force max component initial, final = 0.105332 1.52273e-10 Final line search alpha, max atom move = 1 1.52273e-10 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90038 | 0.90038 | 0.90038 | 0.0 | 84.68 Neigh | 0.020153 | 0.020153 | 0.020153 | 0.0 | 1.90 Comm | 0.036389 | 0.036389 | 0.036389 | 0.0 | 3.42 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.06 Other | | 0.1056 | | | 9.93 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: 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 = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876845 -1589.4273 -1589.4273 -709.52967 355.625 -595.72432 -1888.4897 -1589.4273 0 876900 -1589.4294 -1589.4294 35.248128 90.001485 80.938947 -65.196048 -1589.4294 0 877000 -1589.4295 -1589.4295 0.37429925 -5.9199393 14.988454 -7.9456168 -1589.4295 0 877100 -1589.4295 -1589.4295 -7.9284758 1.0617512 1.3512635 -26.198442 -1589.4295 0 877200 -1589.4295 -1589.4295 -2.358901 -2.5289956 -3.0330015 -1.5147058 -1589.4295 0 877300 -1589.4295 -1589.4295 0.066839076 0.084833912 0.04725186 0.068431455 -1589.4295 0 877400 -1589.4295 -1589.4295 0.031149962 0.16227627 -0.042354931 -0.026471449 -1589.4295 0 877500 -1589.4295 -1589.4295 -0.025149302 -0.010685823 -0.04384725 -0.020914835 -1589.4295 0 877600 -1589.4295 -1589.4295 -3.2757022e-06 -1.0567236e-05 -5.5765635e-06 6.3166926e-06 -1589.4295 0 877604 -1589.4295 -1589.4295 -8.5843409e-07 -2.9180978e-05 3.7322074e-05 -1.0716398e-05 -1589.4295 0 Loop time of 1.41551 on 1 procs for 759 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 = -1589.42732789 -1589.42947917 -1589.42947917 Force two-norm initial, final = 2.39374 9.26593e-08 Force max component initial, final = 2.17213 4.29248e-08 Final line search alpha, max atom move = 1 4.29248e-08 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98596 | 0.98596 | 0.98596 | 0.0 | 69.65 Neigh | 0.2233 | 0.2233 | 0.2233 | 0.0 | 15.78 Comm | 0.077871 | 0.077871 | 0.077871 | 0.0 | 5.50 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.06 Other | | 0.1274 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 158 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 : 877604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877604 -1589.7103 -1589.7103 -1182.4847 891.90067 -1077.6406 -3361.7142 -1589.7103 0 877700 -1589.7177 -1589.7177 -137.41339 -212.25706 -109.6069 -90.376198 -1589.7177 0 877800 -1589.7178 -1589.7178 0.4085231 -15.200801 24.610412 -8.1840414 -1589.7178 0 877900 -1589.7178 -1589.7178 -1.8660068 -3.046737 -2.2984123 -0.2528712 -1589.7178 0 878000 -1589.7178 -1589.7178 0.031627554 -4.2484053 6.6597376 -2.3164496 -1589.7178 0 878100 -1589.7178 -1589.7178 -0.80012737 -1.437863 -0.39718534 -0.5653338 -1589.7178 0 878200 -1589.7178 -1589.7178 0.9276626 2.457633 0.14852613 0.17682867 -1589.7178 0 878300 -1589.7178 -1589.7178 0.13402725 0.25968922 -0.040828975 0.18322151 -1589.7178 0 878400 -1589.7178 -1589.7178 0.046194139 -0.049680618 0.00016093033 0.1881021 -1589.7178 0 878500 -1589.7178 -1589.7178 0.021530052 -0.059070159 0.08409904 0.039561277 -1589.7178 0 878600 -1589.7178 -1589.7178 0.0051199041 0.007078298 -0.012453172 0.020734586 -1589.7178 0 878682 -1589.7178 -1589.7178 0.00071218944 -0.01692495 -0.019802761 0.03886428 -1589.7178 0 Loop time of 2.18953 on 1 procs for 1078 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 = -1589.71026243 -1589.71779136 -1589.71779136 Force two-norm initial, final = 4.34157 5.51038e-05 Force max component initial, final = 3.86633 4.46991e-05 Final line search alpha, max atom move = 1 4.46991e-05 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.614 | 1.614 | 1.614 | 0.0 | 73.71 Neigh | 0.28419 | 0.28419 | 0.28419 | 0.0 | 12.98 Comm | 0.084922 | 0.084922 | 0.084922 | 0.0 | 3.88 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.05 Other | | 0.2051 | | | 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: 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 = 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 : 878682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878682 -1590.1166 -1590.1166 -1792.4554 1129.6317 -1617.3233 -4889.6745 -1590.1166 0 878700 -1590.1299 -1590.1299 162.97146 56.235418 163.50792 269.17103 -1590.1299 0 878800 -1590.1321 -1590.1321 26.578232 -5.6369369 12.88332 72.488313 -1590.1321 0 878900 -1590.1321 -1590.1321 0.81808844 -0.17812994 -0.1623485 2.7947437 -1590.1321 0 879000 -1590.1321 -1590.1321 3.7547362 3.5077335 4.6748373 3.0816379 -1590.1321 0 879100 -1590.1321 -1590.1321 0.090575888 0.15468334 0.47411181 -0.35706748 -1590.1321 0 879200 -1590.1321 -1590.1321 0.040877046 -0.0073145506 -0.088383742 0.21832943 -1590.1321 0 879300 -1590.1321 -1590.1321 -0.03514436 0.011809603 -0.0016479072 -0.11559477 -1590.1321 0 879400 -1590.1321 -1590.1321 0.0011065136 0.054966764 -0.041118103 -0.010529121 -1590.1321 0 879500 -1590.1321 -1590.1321 0.00011634118 9.3864228e-05 0.00017455245 8.0606864e-05 -1590.1321 0 879576 -1590.1321 -1590.1321 -1.9445595e-05 -1.5869439e-05 -2.185799e-05 -2.0609357e-05 -1590.1321 0 Loop time of 1.83401 on 1 procs for 894 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 = -1590.11658645 -1590.13212301 -1590.13212301 Force two-norm initial, final = 6.28047 3.93339e-08 Force max component initial, final = 5.62293 2.51319e-08 Final line search alpha, max atom move = 1 2.51319e-08 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3722 | 1.3722 | 1.3722 | 0.0 | 74.82 Neigh | 0.22999 | 0.22999 | 0.22999 | 0.0 | 12.54 Comm | 0.055985 | 0.055985 | 0.055985 | 0.0 | 3.05 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.05 Other | | 0.1747 | | | 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: 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 = 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 : 879576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879576 -1590.6273 -1590.6273 -2184.9424 1546.1349 -2108.395 -5992.5669 -1590.6273 0 879600 -1590.6488 -1590.6488 -178.23308 -160.21319 -176.81394 -197.67212 -1590.6488 0 879700 -1590.6513 -1590.6513 -15.675851 -17.333527 -49.547616 19.85359 -1590.6513 0 879800 -1590.6513 -1590.6513 -13.571418 -5.8270567 -30.577391 -4.3098072 -1590.6513 0 879900 -1590.6513 -1590.6513 -1.1385006 -0.33008419 2.1117351 -5.1971528 -1590.6513 0 880000 -1590.6513 -1590.6513 -0.10274385 0.16698836 -0.055115702 -0.4201042 -1590.6513 0 880100 -1590.6513 -1590.6513 0.15651134 0.1849791 0.15183863 0.13271629 -1590.6513 0 880200 -1590.6513 -1590.6513 0.0037864074 -0.0061589909 -0.0027024289 0.020220642 -1590.6513 0 880300 -1590.6513 -1590.6513 0.00014704403 9.8090051e-05 0.00020121413 0.00014182791 -1590.6513 0 880400 -1590.6513 -1590.6513 1.1329613e-07 1.5685972e-07 -1.4633883e-07 3.293675e-07 -1590.6513 0 880405 -1590.6513 -1590.6513 -4.6238954e-08 -7.1536156e-08 -3.9622772e-08 -2.7557933e-08 -1590.6513 0 Loop time of 1.908 on 1 procs for 829 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 = -1590.62733242 -1590.65131999 -1590.65131999 Force two-norm initial, final = 7.78604 1.9775e-10 Force max component initial, final = 6.88993 8.22223e-11 Final line search alpha, max atom move = 1 8.22223e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.431 | 1.431 | 1.431 | 0.0 | 75.00 Neigh | 0.22502 | 0.22502 | 0.22502 | 0.0 | 11.79 Comm | 0.084245 | 0.084245 | 0.084245 | 0.0 | 4.42 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.04 Other | | 0.1667 | | | 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: 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 = 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 : 880405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880405 -1591.2053 -1591.2053 -2481.1378 1908.2801 -2591.2796 -6760.4138 -1591.2053 0 880500 -1591.2354 -1591.2354 -61.501876 -61.054644 -86.398346 -37.052638 -1591.2354 0 880600 -1591.2357 -1591.2357 4.6993589 -2.3790104 7.8047166 8.6723706 -1591.2357 0 880700 -1591.2357 -1591.2357 18.618702 35.204342 8.8047791 11.846986 -1591.2357 0 880800 -1591.2357 -1591.2357 0.27575779 0.40099822 0.22971726 0.19655788 -1591.2357 0 880900 -1591.2357 -1591.2357 -0.13501261 0.38303738 -0.30100453 -0.48707067 -1591.2357 0 881000 -1591.2357 -1591.2357 -0.0069792601 -0.0021398768 -0.015623319 -0.0031745842 -1591.2357 0 881100 -1591.2357 -1591.2357 -0.0001325706 -0.00044675851 4.1020775e-05 8.0259296e-06 -1591.2357 0 881200 -1591.2357 -1591.2357 -2.4627612e-08 -2.6109286e-08 8.6529661e-08 -1.3430321e-07 -1591.2357 0 881253 -1591.2357 -1591.2357 -6.1198737e-10 7.2552599e-09 -9.2508675e-09 1.5964546e-10 -1591.2357 0 Loop time of 1.93446 on 1 procs for 848 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 = -1591.20527416 -1591.23571197 -1591.23571197 Force two-norm initial, final = 8.90082 2.37329e-11 Force max component initial, final = 7.77101 1.06319e-11 Final line search alpha, max atom move = 1 1.06319e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4579 | 1.4579 | 1.4579 | 0.0 | 75.36 Neigh | 0.21714 | 0.21714 | 0.21714 | 0.0 | 11.22 Comm | 0.071308 | 0.071308 | 0.071308 | 0.0 | 3.69 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.04 Other | | 0.1871 | | | 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: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 210 Dangerous builds = 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 : 881253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881253 -1591.7875 -1591.7875 -2435.0901 2370.8354 -3005.3045 -6670.8013 -1591.7875 0 881300 -1591.8164 -1591.8164 -507.91049 -1442.46 -982.85022 901.57876 -1591.8164 0 881400 -1591.8177 -1591.8177 -29.839336 -56.426281 -13.115377 -19.976351 -1591.8177 0 881500 -1591.8177 -1591.8177 6.2735358 8.5429743 -5.7486363 16.02627 -1591.8177 0 881600 -1591.8177 -1591.8177 0.1655654 0.33304092 0.26261341 -0.098958115 -1591.8177 0 881700 -1591.8177 -1591.8177 -0.023684774 -0.038490432 -0.0029061238 -0.029657765 -1591.8177 0 881800 -1591.8177 -1591.8177 0.0012150405 0.00034465732 0.0016366352 0.001663829 -1591.8177 0 881900 -1591.8177 -1591.8177 -1.2552884e-06 -1.2162828e-06 -1.4139087e-06 -1.1356738e-06 -1591.8177 0 881973 -1591.8177 -1591.8177 -7.3973313e-08 4.2764473e-08 -8.3673315e-08 -1.810111e-07 -1591.8177 0 Loop time of 1.54476 on 1 procs for 720 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 = -1591.78753483 -1591.81773704 -1591.81773704 Force two-norm initial, final = 9.12193 2.4436e-10 Force max component initial, final = 7.66607 2.0803e-10 Final line search alpha, max atom move = 1 2.0803e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0333 | 1.0333 | 1.0333 | 0.0 | 66.89 Neigh | 0.3179 | 0.3179 | 0.3179 | 0.0 | 20.58 Comm | 0.067025 | 0.067025 | 0.067025 | 0.0 | 4.34 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.05 Other | | 0.1256 | | | 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: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 206 Dangerous builds = 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 : 881973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881973 -1592.2702 -1592.2702 -1947.6816 2811.5353 -3304.8147 -5349.7654 -1592.2702 0 882000 -1592.2889 -1592.2889 42.757786 -297.63121 288.61928 137.28529 -1592.2889 0 882100 -1592.2905 -1592.2905 -12.111274 6.2425159 -21.557409 -21.018929 -1592.2905 0 882200 -1592.2906 -1592.2906 -7.3660517 7.3106741 -16.043132 -13.365698 -1592.2906 0 882300 -1592.2906 -1592.2906 -0.32899737 -1.2501011 1.2037547 -0.9406457 -1592.2906 0 882400 -1592.2906 -1592.2906 0.023801647 0.045450579 0.017872752 0.0080816099 -1592.2906 0 882500 -1592.2906 -1592.2906 0.0028466429 -0.0026814663 0.0046441694 0.0065772254 -1592.2906 0 882600 -1592.2906 -1592.2906 0.000365127 0.00050780934 -0.00038270491 0.00097027658 -1592.2906 0 882650 -1592.2906 -1592.2906 0.00077462749 -0.00064270873 0.0033727229 -0.00040613175 -1592.2906 0 Loop time of 1.56174 on 1 procs for 677 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 = -1592.27021072 -1592.29057802 -1592.29057802 Force two-norm initial, final = 8.12755 4.06811e-06 Force max component initial, final = 6.14645 3.87493e-06 Final line search alpha, max atom move = 1 3.87493e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1747 | 1.1747 | 1.1747 | 0.0 | 75.22 Neigh | 0.21464 | 0.21464 | 0.21464 | 0.0 | 13.74 Comm | 0.046754 | 0.046754 | 0.046754 | 0.0 | 2.99 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.05 Other | | 0.1248 | | | 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: 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 = 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 : 882650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882650 -1592.5107 -1592.5107 -923.22208 3235.1121 -3385.3256 -2619.4528 -1592.5107 0 882700 -1592.516 -1592.516 -254.8764 -123.05149 -349.01295 -292.56476 -1592.516 0 882800 -1592.5162 -1592.5162 4.6117263 -3.9772562 22.001614 -4.1891792 -1592.5162 0 882900 -1592.5162 -1592.5162 10.928314 8.8372285 9.5555185 14.392194 -1592.5162 0 883000 -1592.5162 -1592.5162 -0.031427458 -0.11540743 0.025126014 -0.0040009609 -1592.5162 0 883009 -1592.5162 -1592.5162 0.31941259 0.30120725 0.17465148 0.48237904 -1592.5162 0 Loop time of 1.23959 on 1 procs for 359 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 = -1592.5106511 -1592.51622235 -1592.51622235 Force two-norm initial, final = 6.23048 0.000695185 Force max component initial, final = 3.88873 0.000554129 Final line search alpha, max atom move = 1 0.000554129 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84334 | 0.84334 | 0.84334 | 0.0 | 68.03 Neigh | 0.26331 | 0.26331 | 0.26331 | 0.0 | 21.24 Comm | 0.026923 | 0.026923 | 0.026923 | 0.0 | 2.17 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.03 Other | | 0.1055 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 883009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883009 -1592.3611 -1592.3611 691.69908 3500.2448 -3169.1356 1743.9881 -1592.3611 0 883100 -1592.3639 -1592.3639 -70.929945 16.108562 -122.58935 -106.30904 -1592.3639 0 883200 -1592.364 -1592.364 -0.46763282 0.12501176 -0.7588439 -0.76906632 -1592.364 0 883300 -1592.364 -1592.364 0.2740207 -1.4475564 1.2795284 0.99009013 -1592.364 0 883400 -1592.364 -1592.364 0.10129494 0.062381855 0.16078638 0.080716578 -1592.364 0 883500 -1592.364 -1592.364 -0.037895071 -0.070310546 -0.35649523 0.31312056 -1592.364 0 883600 -1592.364 -1592.364 -0.015313023 -0.012618455 -0.028584733 -0.0047358812 -1592.364 0 883700 -1592.364 -1592.364 -0.0020788725 -0.0010487295 -0.007611391 0.0024235031 -1592.364 0 883800 -1592.364 -1592.364 1.5763601e-07 4.3639064e-06 4.8293246e-06 -8.7203229e-06 -1592.364 0 883900 -1592.364 -1592.364 -8.8185214e-08 -8.6794724e-08 -1.4509057e-07 -3.267035e-08 -1592.364 0 883937 -1592.364 -1592.364 -3.1317153e-08 -2.3588951e-08 -4.3764792e-08 -2.6597715e-08 -1592.364 0 Loop time of 2.00403 on 1 procs for 928 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 = -1592.3611441 -1592.36395199 -1592.36395199 Force two-norm initial, final = 5.81344 7.35744e-11 Force max component initial, final = 4.02039 5.0283e-11 Final line search alpha, max atom move = 1 5.0283e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5599 | 1.5599 | 1.5599 | 0.0 | 77.84 Neigh | 0.15529 | 0.15529 | 0.15529 | 0.0 | 7.75 Comm | 0.073541 | 0.073541 | 0.073541 | 0.0 | 3.67 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.05 Other | | 0.2141 | | | 10.68 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: 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 = 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 : 883937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883937 -1591.7444 -1591.7444 2649.5745 3418.1821 -2674.1351 7204.6765 -1591.7444 0 884000 -1591.7758 -1591.7758 -40.443294 -50.905339 -66.216561 -4.2079805 -1591.7758 0 884100 -1591.777 -1591.777 -61.421993 6.2622396 -67.177923 -123.3503 -1591.777 0 884200 -1591.777 -1591.777 1.5519472 1.1795544 1.8794373 1.5968499 -1591.777 0 884300 -1591.777 -1591.777 -0.5579986 -6.2679702 4.3093652 0.28460919 -1591.777 0 884400 -1591.777 -1591.777 0.39794963 0.76755541 0.20049916 0.22579431 -1591.777 0 884500 -1591.777 -1591.777 0.071512165 -0.038072968 0.18080197 0.071807492 -1591.777 0 884600 -1591.777 -1591.777 0.0066852285 0.0054637867 0.0061965222 0.0083953765 -1591.777 0 884700 -1591.777 -1591.777 0.0010193946 -0.010200664 -0.012469241 0.025728089 -1591.777 0 884800 -1591.777 -1591.777 2.8720017e-05 3.1978447e-06 6.7890346e-05 1.5071861e-05 -1591.777 0 884900 -1591.777 -1591.777 -1.0348427e-07 -7.2561614e-08 4.5288482e-07 -6.9077601e-07 -1591.777 0 884928 -1591.777 -1591.777 3.8783022e-08 7.4980635e-08 3.6521407e-08 4.8470254e-09 -1591.777 0 Loop time of 2.30043 on 1 procs for 991 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 = -1591.74436831 -1591.77701162 -1591.77701162 Force two-norm initial, final = 9.9822 2.10232e-10 Force max component initial, final = 8.27582 8.61383e-11 Final line search alpha, max atom move = 1 8.61383e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6528 | 1.6528 | 1.6528 | 0.0 | 71.85 Neigh | 0.33744 | 0.33744 | 0.33744 | 0.0 | 14.67 Comm | 0.095977 | 0.095977 | 0.095977 | 0.0 | 4.17 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.04 Other | | 0.2129 | | | 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: 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 = 216 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884928 -1590.7225 -1590.7225 4514.2201 2989.8474 -1977.4781 12530.291 -1590.7225 0 885000 -1590.8123 -1590.8123 -53.299667 -118.7988 -112.76709 71.66688 -1590.8123 0 885100 -1590.8138 -1590.8138 -33.080385 -58.289801 -18.243173 -22.708181 -1590.8138 0 885200 -1590.8138 -1590.8138 2.5696437 -1.545499 25.052959 -15.798529 -1590.8138 0 885300 -1590.8138 -1590.8138 11.669172 3.2666323 -1.1805486 32.921433 -1590.8138 0 885400 -1590.8138 -1590.8138 0.083620773 0.087269781 0.28280968 -0.11921714 -1590.8138 0 885500 -1590.8138 -1590.8138 -0.08233164 -0.01660896 0.13587212 -0.36625808 -1590.8138 0 885590 -1590.8138 -1590.8138 -0.025452434 -0.063226789 0.028159614 -0.041290127 -1590.8138 0 Loop time of 1.37191 on 1 procs for 662 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 = -1590.72246329 -1590.81381756 -1590.81381756 Force two-norm initial, final = 15.589 9.43964e-05 Force max component initial, final = 14.3966 7.26727e-05 Final line search alpha, max atom move = 1 7.26727e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94569 | 0.94569 | 0.94569 | 0.0 | 68.93 Neigh | 0.26485 | 0.26485 | 0.26485 | 0.0 | 19.31 Comm | 0.0472 | 0.0472 | 0.0472 | 0.0 | 3.44 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.05 Other | | 0.1134 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 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 : 885590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885590 -1589.4644 -1589.4644 5811.7767 2220.9195 -1301.4722 16515.883 -1589.4644 0 885600 -1589.5833 -1589.5833 3395.0688 771.80698 6472.7886 2940.611 -1589.5833 0 885700 -1589.6121 -1589.6121 283.72784 -189.03643 -92.973676 1133.1936 -1589.6121 0 885800 -1589.613 -1589.613 6.5294734 13.134851 14.441876 -7.9883066 -1589.613 0 885900 -1589.613 -1589.613 1.4483771 -24.174768 19.481586 9.0383135 -1589.613 0 886000 -1589.613 -1589.613 -3.3497107 -5.8321215 2.1641896 -6.3812002 -1589.613 0 886100 -1589.613 -1589.613 0.090962705 -0.027929437 0.2885519 0.012265652 -1589.613 0 886200 -1589.613 -1589.613 0.00029779535 -0.015352932 -0.0017252952 0.017971613 -1589.613 0 886300 -1589.613 -1589.613 0.00071267862 0.00087160756 0.00070266564 0.00056376265 -1589.613 0 886400 -1589.613 -1589.613 -3.8954429e-07 1.0198669e-05 -1.1842827e-05 4.7552512e-07 -1589.613 0 886444 -1589.613 -1589.613 1.4436366e-08 8.7665234e-09 8.459298e-09 2.6083277e-08 -1589.613 0 Loop time of 2.08499 on 1 procs for 854 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 = -1589.46435245 -1589.61303954 -1589.61303954 Force two-norm initial, final = 20.0189 5.83922e-11 Force max component initial, final = 18.9835 2.9977e-11 Final line search alpha, max atom move = 1 2.9977e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4188 | 1.4188 | 1.4188 | 0.0 | 68.05 Neigh | 0.39454 | 0.39454 | 0.39454 | 0.0 | 18.92 Comm | 0.108 | 0.108 | 0.108 | 0.0 | 5.18 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.04 Other | | 0.1626 | | | 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: 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 = 256 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886444 -1588.1451 -1588.1451 6355.262 1362.0278 -761.76841 18465.527 -1588.1451 0 886500 -1588.319 -1588.319 462.43188 639.77489 -57.627498 805.14824 -1588.319 0 886600 -1588.3236 -1588.3236 -43.338089 -8.1832674 -74.738541 -47.09246 -1588.3236 0 886700 -1588.3236 -1588.3236 -1.801326 -6.374674 7.2237784 -6.2530825 -1588.3236 0 886800 -1588.3236 -1588.3236 -9.935135 -16.35877 -3.0710958 -10.375539 -1588.3236 0 886900 -1588.3236 -1588.3236 0.47901427 1.6855842 3.8695386 -4.11808 -1588.3236 0 887000 -1588.3236 -1588.3236 -0.010969721 -0.011501709 0.18228624 -0.20369369 -1588.3236 0 887100 -1588.3236 -1588.3236 0.0048515588 0.00015547532 -0.0055567487 0.01995595 -1588.3236 0 887200 -1588.3236 -1588.3236 1.5848752e-06 1.4830652e-06 1.6926375e-06 1.5789229e-06 -1588.3236 0 887239 -1588.3236 -1588.3236 -2.5020043e-07 3.1331451e-07 -5.0919802e-07 -5.5471779e-07 -1588.3236 0 Loop time of 2.0606 on 1 procs for 795 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 = -1588.14505298 -1588.32361932 -1588.32361932 Force two-norm initial, final = 22.1982 9.39915e-10 Force max component initial, final = 21.2356 6.37873e-10 Final line search alpha, max atom move = 1 6.37873e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.426 | 1.426 | 1.426 | 0.0 | 69.20 Neigh | 0.40433 | 0.40433 | 0.40433 | 0.0 | 19.62 Comm | 0.06965 | 0.06965 | 0.06965 | 0.0 | 3.38 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.04 Other | | 0.1596 | | | 7.75 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: 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 = 221 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 : 887239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887239 -1586.878 -1586.878 6308.6127 541.57096 -380.87905 18765.146 -1586.878 0 887300 -1587.0532 -1587.0532 42.240966 225.78397 633.46688 -732.52794 -1587.0532 0 887400 -1587.0577 -1587.0577 -1.7617057 71.519774 -22.489955 -54.314937 -1587.0577 0 887500 -1587.0577 -1587.0577 33.240634 38.543522 22.37007 38.808309 -1587.0577 0 887600 -1587.0577 -1587.0577 4.7898104 2.6959403 7.9297455 3.7437454 -1587.0577 0 887700 -1587.0577 -1587.0577 -0.096368996 -2.0062701 0.61508806 1.1020751 -1587.0577 0 887800 -1587.0577 -1587.0577 -0.13275145 0.073002546 -0.2205248 -0.2507321 -1587.0577 0 887900 -1587.0577 -1587.0577 0.0087827872 -0.00062553663 -0.013544131 0.040518029 -1587.0577 0 888000 -1587.0577 -1587.0577 0.018933247 0.013357852 0.02280613 0.020635761 -1587.0577 0 888100 -1587.0577 -1587.0577 -3.0662033e-08 7.7296123e-07 -2.6484357e-07 -6.0010375e-07 -1587.0577 0 888163 -1587.0577 -1587.0577 6.4683338e-08 -8.3453177e-08 6.1650951e-08 2.1585224e-07 -1587.0577 0 Loop time of 2.05146 on 1 procs for 924 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 = -1586.87803739 -1587.05773258 -1587.05773258 Force two-norm initial, final = 22.4814 2.81358e-10 Force max component initial, final = 21.5929 2.48362e-10 Final line search alpha, max atom move = 1 2.48362e-10 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5322 | 1.5322 | 1.5322 | 0.0 | 74.69 Neigh | 0.27502 | 0.27502 | 0.27502 | 0.0 | 13.41 Comm | 0.065719 | 0.065719 | 0.065719 | 0.0 | 3.20 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.05 Other | | 0.1773 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 229 Dangerous builds = 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 : 888163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888163 -1585.7239 -1585.7239 5908.6208 5.3915716 -142.56641 17863.037 -1585.7239 0 888200 -1585.8752 -1585.8752 -262.78041 -98.639264 -413.96459 -275.73738 -1585.8752 0 888300 -1585.8843 -1585.8843 -96.489254 -41.804485 -68.980478 -178.6828 -1585.8843 0 888400 -1585.8846 -1585.8846 -6.5987904 -19.376425 -1.773449 1.3535024 -1585.8846 0 888500 -1585.8846 -1585.8846 -0.11784158 0.45992332 -1.3209534 0.50750531 -1585.8846 0 888600 -1585.8846 -1585.8846 0.37794866 1.4353401 -3.2083596 2.9068654 -1585.8846 0 888700 -1585.8846 -1585.8846 0.06965998 0.11251304 0.44651274 -0.35004584 -1585.8846 0 888800 -1585.8846 -1585.8846 0.14720724 0.21714253 -0.07652869 0.30100788 -1585.8846 0 888900 -1585.8846 -1585.8846 -0.00018280796 -0.0059616038 -0.0014916362 0.0069048161 -1585.8846 0 889000 -1585.8846 -1585.8846 -0.00093048505 -0.0028764553 0.001188605 -0.0011036048 -1585.8846 0 889047 -1585.8846 -1585.8846 0.00013148608 -0.0001220734 0.00063879889 -0.00012226725 -1585.8846 0 Loop time of 2.43475 on 1 procs for 884 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 = -1585.72394924 -1585.88457904 -1585.88457904 Force two-norm initial, final = 21.3765 1.91454e-06 Force max component initial, final = 20.5676 7.3591e-07 Final line search alpha, max atom move = 1 7.3591e-07 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7213 | 1.7213 | 1.7213 | 0.0 | 70.70 Neigh | 0.40661 | 0.40661 | 0.40661 | 0.0 | 16.70 Comm | 0.093357 | 0.093357 | 0.093357 | 0.0 | 3.83 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.04 Other | | 0.2122 | | | 8.71 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: 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 = 257 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 : 889047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889047 -1584.7034 -1584.7034 5313.031 -370.38143 -21.881907 16331.356 -1584.7034 0 889100 -1584.8304 -1584.8304 -1883.2917 -1848.9426 -1738.2661 -2062.6665 -1584.8304 0 889200 -1584.8366 -1584.8366 42.445764 97.176518 -65.730023 95.890799 -1584.8366 0 889300 -1584.8367 -1584.8367 4.4245943 -32.054139 37.086935 8.240987 -1584.8367 0 889400 -1584.8367 -1584.8367 -1.3867744 -15.430332 22.311066 -11.041056 -1584.8367 0 889500 -1584.8367 -1584.8367 5.3444617 3.2146577 2.5628886 10.255839 -1584.8367 0 889600 -1584.8367 -1584.8367 -0.00091532555 0.14007469 0.071128501 -0.21394917 -1584.8367 0 889700 -1584.8367 -1584.8367 0.0016175769 0.02203635 -0.007645102 -0.009538517 -1584.8367 0 889800 -1584.8367 -1584.8367 -0.00069716585 -0.0010443681 -0.00042575907 -0.00062137035 -1584.8367 0 889900 -1584.8367 -1584.8367 -6.344559e-07 -1.4811413e-06 -2.0804469e-07 -2.1418169e-07 -1584.8367 0 889968 -1584.8367 -1584.8367 -9.9623712e-09 -1.9043636e-08 -6.0268167e-09 -4.8166615e-09 -1584.8367 0 Loop time of 2.03659 on 1 procs for 921 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 = -1584.70335461 -1584.83673629 -1584.83673629 Force two-norm initial, final = 19.5337 3.58607e-11 Force max component initial, final = 18.8152 2.19544e-11 Final line search alpha, max atom move = 1 2.19544e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4143 | 1.4143 | 1.4143 | 0.0 | 69.45 Neigh | 0.37805 | 0.37805 | 0.37805 | 0.0 | 18.56 Comm | 0.076351 | 0.076351 | 0.076351 | 0.0 | 3.75 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.05 Other | | 0.1666 | | | 8.18 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: 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 = 316 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889968 -1584.7162 -1584.7162 572.89417 173.12857 -190.27955 1735.8335 -1584.7162 0 890000 -1584.7177 -1584.7177 -162.27775 -26.242358 -207.91433 -252.67655 -1584.7177 0 890100 -1584.7179 -1584.7179 1.9272327 1.3730848 1.9947928 2.4138204 -1584.7179 0 890200 -1584.7179 -1584.7179 -2.5409653 -4.5858356 -1.8093741 -1.2276861 -1584.7179 0 890300 -1584.7179 -1584.7179 -0.016619353 0.12334947 -0.36085394 0.18764641 -1584.7179 0 890400 -1584.7179 -1584.7179 0.10704417 0.05111356 0.0023059667 0.267713 -1584.7179 0 890500 -1584.7179 -1584.7179 0.086771185 0.018290589 0.0022990589 0.23972391 -1584.7179 0 890600 -1584.7179 -1584.7179 0.036837456 0.095807442 0.0097794225 0.0049255036 -1584.7179 0 890700 -1584.7179 -1584.7179 0.0010527016 0.0064029989 -0.00089763526 -0.0023472589 -1584.7179 0 890800 -1584.7179 -1584.7179 -0.00066349742 0.0040591475 -0.0040943538 -0.001955286 -1584.7179 0 890900 -1584.7179 -1584.7179 -1.6533675e-06 -1.4777276e-05 -3.9721431e-05 4.9538605e-05 -1584.7179 0 891000 -1584.7179 -1584.7179 -2.980108e-07 1.0851386e-06 -1.2468659e-06 -7.3230511e-07 -1584.7179 0 891100 -1584.7179 -1584.7179 -3.4644754e-07 -5.7245064e-07 -1.4894004e-06 1.0225084e-06 -1584.7179 0 891171 -1584.7179 -1584.7179 -3.6434866e-09 -2.4193435e-08 -8.6270095e-08 9.953307e-08 -1584.7179 0 Loop time of 2.54081 on 1 procs for 1203 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 = -1584.71616753 -1584.71785451 -1584.71785451 Force two-norm initial, final = 2.09511 1.60213e-10 Force max component initial, final = 2.00098 1.14736e-10 Final line search alpha, max atom move = 1 1.14736e-10 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9969 | 1.9969 | 1.9969 | 0.0 | 78.59 Neigh | 0.20133 | 0.20133 | 0.20133 | 0.0 | 7.92 Comm | 0.075548 | 0.075548 | 0.075548 | 0.0 | 2.97 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.01 Modify | 0.0013468 | 0.0013468 | 0.0013468 | 0.0 | 0.05 Other | | 0.2654 | | | 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: 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 = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891171 -1583.7059 -1583.7059 4658.1701 -524.79247 8.5145897 14490.788 -1583.7059 0 891200 -1583.8016 -1583.8016 -99.869201 -237.44579 49.568279 -111.73009 -1583.8016 0 891300 -1583.8102 -1583.8102 -20.748706 -61.325788 3.7714291 -4.6917609 -1583.8102 0 891400 -1583.8104 -1583.8104 -6.598339 -15.306614 15.80181 -20.290212 -1583.8104 0 891500 -1583.8104 -1583.8104 1.4631991 1.4353176 1.3825598 1.57172 -1583.8104 0 891600 -1583.8104 -1583.8104 -0.3745749 -0.16385703 -0.79681274 -0.16305493 -1583.8104 0 891700 -1583.8104 -1583.8104 0.0014628971 0.0029430453 0.0012461859 0.0001994601 -1583.8104 0 891800 -1583.8104 -1583.8104 3.6009247e-05 0.00014328082 5.5778504e-05 -9.1031579e-05 -1583.8104 0 891900 -1583.8104 -1583.8104 1.6165912e-06 3.8422758e-06 3.1179627e-06 -2.1104649e-06 -1583.8104 0 891974 -1583.8104 -1583.8104 2.0983191e-09 -3.95896e-08 -9.2945938e-09 5.5179151e-08 -1583.8104 0 Loop time of 1.80984 on 1 procs for 803 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 = -1583.70587882 -1583.81041695 -1583.81041695 Force two-norm initial, final = 17.3263 9.78473e-11 Force max component initial, final = 16.7053 6.36113e-11 Final line search alpha, max atom move = 1 6.36113e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3198 | 1.3198 | 1.3198 | 0.0 | 72.92 Neigh | 0.28565 | 0.28565 | 0.28565 | 0.0 | 15.78 Comm | 0.061548 | 0.061548 | 0.061548 | 0.0 | 3.40 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.05 Other | | 0.1417 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 224 Dangerous builds = 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 : 891974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891974 -1582.9667 -1582.9667 3894.9058 -683.83293 22.950038 12345.6 -1582.9667 0 892000 -1583.037 -1583.037 -202.00248 34.513476 -212.87895 -427.64197 -1583.037 0 892100 -1583.0434 -1583.0434 163.11346 109.36047 138.56772 241.4122 -1583.0434 0 892200 -1583.0435 -1583.0435 -7.4249932 -3.9172497 0.70794728 -19.065677 -1583.0435 0 892300 -1583.0435 -1583.0435 -3.6788447 8.4651585 2.002743 -21.504436 -1583.0435 0 892400 -1583.0435 -1583.0435 0.00050116753 -0.010426396 1.6660273 -1.6540974 -1583.0435 0 892500 -1583.0435 -1583.0435 0.79902756 0.33852233 0.68553827 1.3730221 -1583.0435 0 892600 -1583.0435 -1583.0435 -0.37876091 -0.17025526 -0.24548471 -0.72054276 -1583.0435 0 892700 -1583.0435 -1583.0435 0.035064166 0.16345539 0.048872711 -0.1071356 -1583.0435 0 892727 -1583.0435 -1583.0435 -0.023499445 -0.064572918 0.024768742 -0.030694161 -1583.0435 0 Loop time of 2.3068 on 1 procs for 753 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 = -1582.96671939 -1583.04350132 -1583.04350132 Force two-norm initial, final = 14.7709 0.00016934 Force max component initial, final = 14.2396 7.45168e-05 Final line search alpha, max atom move = 1 7.45168e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5294 | 1.5294 | 1.5294 | 0.0 | 66.30 Neigh | 0.48451 | 0.48451 | 0.48451 | 0.0 | 21.00 Comm | 0.073021 | 0.073021 | 0.073021 | 0.0 | 3.17 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.03 Other | | 0.2188 | | | 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: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 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 : 892727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892727 -1582.3578 -1582.3578 3189.3598 -724.13061 53.728272 10238.482 -1582.3578 0 892800 -1582.4104 -1582.4104 -21.934266 -93.921191 -324.14183 352.26022 -1582.4104 0 892900 -1582.4111 -1582.4111 -114.50897 -141.75531 -75.081192 -126.6904 -1582.4111 0 893000 -1582.4112 -1582.4112 1.5313843 12.114621 2.2394503 -9.7599185 -1582.4112 0 893100 -1582.4112 -1582.4112 -2.6031819 1.9829561 0.53004365 -10.322546 -1582.4112 0 893200 -1582.4112 -1582.4112 -0.55929867 0.13076467 -2.17984 0.37117933 -1582.4112 0 893300 -1582.4112 -1582.4112 -0.089292645 -0.49551995 -0.0002847503 0.22792676 -1582.4112 0 893400 -1582.4112 -1582.4112 -0.12201227 -0.29543381 -0.014045298 -0.056557715 -1582.4112 0 893500 -1582.4112 -1582.4112 -0.035770824 0.0054006307 -0.19681867 0.084105569 -1582.4112 0 893600 -1582.4112 -1582.4112 -0.006623709 -0.021435537 0.0018525874 -0.00028817785 -1582.4112 0 893700 -1582.4112 -1582.4112 -0.025982046 0.061158056 -0.049013028 -0.090091167 -1582.4112 0 893800 -1582.4112 -1582.4112 -0.23560889 -0.33654251 -0.17293964 -0.19734453 -1582.4112 0 893900 -1582.4112 -1582.4112 0.00038981766 0.001188673 0.0013858341 -0.0014050541 -1582.4112 0 894000 -1582.4112 -1582.4112 1.4093223e-07 3.1260493e-06 -5.6400501e-06 2.9367975e-06 -1582.4112 0 894078 -1582.4112 -1582.4112 8.122411e-08 -1.0823434e-07 2.0895599e-07 1.4295068e-07 -1582.4112 0 Loop time of 2.85722 on 1 procs for 1351 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 = -1582.35775238 -1582.41118472 -1582.41118472 Force two-norm initial, final = 12.2582 3.36378e-10 Force max component initial, final = 11.8145 2.41203e-10 Final line search alpha, max atom move = 1 2.41203e-10 Iterations, force evaluations = 1351 2702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1759 | 2.1759 | 2.1759 | 0.0 | 76.15 Neigh | 0.30768 | 0.30768 | 0.30768 | 0.0 | 10.77 Comm | 0.12388 | 0.12388 | 0.12388 | 0.0 | 4.34 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.01 Modify | 0.001415 | 0.001415 | 0.001415 | 0.0 | 0.05 Other | | 0.2481 | | | 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: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 238 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894078 -1581.8721 -1581.8721 2539.7962 -645.58573 69.143409 8195.831 -1581.8721 0 894100 -1581.9033 -1581.9033 1389.3226 1635.7312 98.630884 2433.6059 -1581.9033 0 894200 -1581.9068 -1581.9068 -68.09593 39.196009 -159.0751 -84.408699 -1581.9068 0 894300 -1581.9068 -1581.9068 10.293375 36.643674 -16.020929 10.257381 -1581.9068 0 894400 -1581.9068 -1581.9068 -1.0071522 -2.5105744 -0.089856986 -0.42102533 -1581.9068 0 894500 -1581.9068 -1581.9068 4.1138711 5.8462713 8.2863679 -1.791026 -1581.9068 0 894600 -1581.9068 -1581.9068 -0.12255909 -0.32608511 -0.16997176 0.12837961 -1581.9068 0 894700 -1581.9068 -1581.9068 -0.015810671 -0.017335803 -0.029957792 -0.00013841917 -1581.9068 0 894743 -1581.9068 -1581.9068 -0.039717649 -0.011198969 -0.095373899 -0.012580078 -1581.9068 0 Loop time of 1.43551 on 1 procs for 665 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 = -1581.87212994 -1581.90681504 -1581.90681504 Force two-norm initial, final = 9.81618 0.000115286 Force max component initial, final = 9.46106 0.000110128 Final line search alpha, max atom move = 1 0.000110128 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98085 | 0.98085 | 0.98085 | 0.0 | 68.33 Neigh | 0.26274 | 0.26274 | 0.26274 | 0.0 | 18.30 Comm | 0.061573 | 0.061573 | 0.061573 | 0.0 | 4.29 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.05 Other | | 0.1295 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 894743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894743 -1581.5034 -1581.5034 1903.6333 -515.74449 7.0772926 6219.5671 -1581.5034 0 894800 -1581.5228 -1581.5228 128.43898 233.07816 21.607885 130.63089 -1581.5228 0 894900 -1581.5236 -1581.5236 -12.487696 -2.2478349 -12.11734 -23.097913 -1581.5236 0 895000 -1581.5237 -1581.5237 3.1869563 32.097499 39.394391 -61.931022 -1581.5237 0 895100 -1581.5237 -1581.5237 -4.1281328 -0.52923567 -6.2681968 -5.5869661 -1581.5237 0 895200 -1581.5237 -1581.5237 1.1817147 0.42993376 1.750444 1.3647664 -1581.5237 0 895300 -1581.5237 -1581.5237 0.071083173 -0.22784102 0.18048976 0.26060078 -1581.5237 0 895400 -1581.5237 -1581.5237 -0.12980622 0.036175029 -0.23354887 -0.19204481 -1581.5237 0 895500 -1581.5237 -1581.5237 8.6053968e-05 -0.0015924089 0.00089327165 0.00095729915 -1581.5237 0 895600 -1581.5237 -1581.5237 -9.7748223e-06 -1.8926992e-05 -1.8502774e-06 -8.5471971e-06 -1581.5237 0 895700 -1581.5237 -1581.5237 -4.6465727e-08 -7.5655976e-08 -2.4366145e-08 -3.9375059e-08 -1581.5237 0 895800 -1581.5237 -1581.5237 -6.8025917e-09 -9.8950581e-09 -1.3283266e-08 2.7705493e-09 -1581.5237 0 895822 -1581.5237 -1581.5237 -1.042217e-08 5.7125401e-08 -8.6386361e-08 -2.0055503e-09 -1581.5237 0 Loop time of 2.53512 on 1 procs for 1079 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 = -1581.50335807 -1581.52366036 -1581.52366036 Force two-norm initial, final = 7.45016 1.2049e-10 Force max component initial, final = 7.18195 9.9775e-11 Final line search alpha, max atom move = 1 9.9775e-11 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9435 | 1.9435 | 1.9435 | 0.0 | 76.66 Neigh | 0.27626 | 0.27626 | 0.27626 | 0.0 | 10.90 Comm | 0.079695 | 0.079695 | 0.079695 | 0.0 | 3.14 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 0.04 Other | | 0.2343 | | | 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 895822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895822 -1581.2462 -1581.2462 1289.1895 -424.77578 20.624562 4271.7198 -1581.2462 0 895900 -1581.256 -1581.256 -30.830198 -84.221238 22.884704 -31.154059 -1581.256 0 896000 -1581.2561 -1581.2561 1.2185276 1.8948558 1.4535942 0.30713273 -1581.2561 0 896100 -1581.2561 -1581.2561 15.57012 6.5656028 15.980356 24.164401 -1581.2561 0 896200 -1581.2561 -1581.2561 -4.4089613 -2.9479666 -7.6861356 -2.5927816 -1581.2561 0 896300 -1581.2561 -1581.2561 -0.042318789 -0.036495295 -0.221193 0.13073192 -1581.2561 0 896400 -1581.2561 -1581.2561 -7.3760555e-05 -0.00026646295 8.9895102e-05 -4.471382e-05 -1581.2561 0 896500 -1581.2561 -1581.2561 -2.885922e-06 4.4898362e-07 -6.5516934e-06 -2.5550562e-06 -1581.2561 0 896600 -1581.2561 -1581.2561 -9.4790252e-07 -5.0933151e-07 -1.3147529e-06 -1.0196232e-06 -1581.2561 0 896692 -1581.2561 -1581.2561 1.7629437e-08 1.1721384e-08 7.6637158e-08 -3.5470232e-08 -1581.2561 0 Loop time of 1.98124 on 1 procs for 870 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 = -1581.24624461 -1581.25611071 -1581.25611071 Force two-norm initial, final = 5.12716 1.13092e-10 Force max component initial, final = 4.9339 8.85303e-11 Final line search alpha, max atom move = 1 8.85303e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4799 | 1.4799 | 1.4799 | 0.0 | 74.70 Neigh | 0.204 | 0.204 | 0.204 | 0.0 | 10.30 Comm | 0.054572 | 0.054572 | 0.054572 | 0.0 | 2.75 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.05 Other | | 0.2416 | | | 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: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 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 : 896692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896692 -1581.0972 -1581.0972 724.81046 -249.82155 -20.789781 2445.0427 -1581.0972 0 896700 -1581.0994 -1581.0994 -449.06695 -537.28904 -978.56545 168.65362 -1581.0994 0 896800 -1581.1005 -1581.1005 1.9838817 10.741796 -3.3271541 -1.4629967 -1581.1005 0 896900 -1581.1005 -1581.1005 -2.3262314 -2.4368822 -1.7398475 -2.8019645 -1581.1005 0 897000 -1581.1005 -1581.1005 -1.4454308 -3.0483587 -0.56815629 -0.71977754 -1581.1005 0 897100 -1581.1005 -1581.1005 0.069219972 -0.19567047 0.23445011 0.16888028 -1581.1005 0 897200 -1581.1005 -1581.1005 0.04740902 0.040733798 0.080113154 0.021380107 -1581.1005 0 897300 -1581.1005 -1581.1005 0.0015933633 0.021280135 0.017449453 -0.033949499 -1581.1005 0 897353 -1581.1005 -1581.1005 -0.026501072 -0.0051546474 -0.03980676 -0.034541809 -1581.1005 0 Loop time of 1.51263 on 1 procs for 661 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 = -1581.09718896 -1581.10051827 -1581.10051827 Force two-norm initial, final = 2.93707 6.74091e-05 Force max component initial, final = 2.82453 4.59892e-05 Final line search alpha, max atom move = 1 4.59892e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1125 | 1.1125 | 1.1125 | 0.0 | 73.55 Neigh | 0.20617 | 0.20617 | 0.20617 | 0.0 | 13.63 Comm | 0.072628 | 0.072628 | 0.072628 | 0.0 | 4.80 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.05 Other | | 0.1205 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59387 ave 59387 max 59387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59387 Ave neighs/atom = 511.957 Neighbor list builds = 119 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 : 897353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897353 -1581.0541 -1581.0541 271.79801 30.006168 10.100512 775.28735 -1581.0541 0 897400 -1581.0544 -1581.0544 -46.797618 -87.803491 -74.748502 22.159139 -1581.0544 0 897500 -1581.0544 -1581.0544 1.1720508 6.2260497 -4.1861001 1.4762029 -1581.0544 0 897600 -1581.0544 -1581.0544 0.8305933 -1.9621669 1.5330269 2.9209198 -1581.0544 0 897700 -1581.0544 -1581.0544 -0.21901375 -0.059936005 -0.38418877 -0.21291647 -1581.0544 0 897800 -1581.0544 -1581.0544 0.096875994 0.099408372 0.12621849 0.065001123 -1581.0544 0 897900 -1581.0544 -1581.0544 -0.00049494033 -4.9659272e-05 -0.00028709618 -0.0011480655 -1581.0544 0 897974 -1581.0544 -1581.0544 -0.00012623373 -4.3109405e-05 -0.0004090135 7.3421715e-05 -1581.0544 0 Loop time of 1.51684 on 1 procs for 621 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 = -1581.05408773 -1581.05440629 -1581.05440629 Force two-norm initial, final = 0.924427 4.84696e-07 Force max component initial, final = 0.895705 4.72557e-07 Final line search alpha, max atom move = 1 4.72557e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2883 | 1.2883 | 1.2883 | 0.0 | 84.93 Neigh | 0.08086 | 0.08086 | 0.08086 | 0.0 | 5.33 Comm | 0.036262 | 0.036262 | 0.036262 | 0.0 | 2.39 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.04 Other | | 0.1107 | | | 7.30 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: 59376 ave 59376 max 59376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59376 Ave neighs/atom = 511.862 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 : 897974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897974 -1581.1154 -1581.1154 -285.87381 94.52401 -0.17528255 -951.97016 -1581.1154 0 898000 -1581.1159 -1581.1159 -42.952741 -47.42423 -11.525288 -69.908705 -1581.1159 0 898100 -1581.1159 -1581.1159 -1.2248336 -0.3245366 -2.3396687 -1.0102956 -1581.1159 0 898200 -1581.1159 -1581.1159 -0.20862405 1.0916393 -0.069349586 -1.6481618 -1581.1159 0 898300 -1581.1159 -1581.1159 0.13804067 0.32925023 -0.33836601 0.42323779 -1581.1159 0 898400 -1581.1159 -1581.1159 -0.102457 -0.0014450751 -0.15499916 -0.15092677 -1581.1159 0 898500 -1581.1159 -1581.1159 -0.11231806 -0.1571181 0.012628552 -0.19246464 -1581.1159 0 898600 -1581.1159 -1581.1159 -0.49882964 -0.5188567 -0.44436904 -0.53326317 -1581.1159 0 898700 -1581.1159 -1581.1159 0.14458483 0.65887915 -0.34627164 0.12114697 -1581.1159 0 898800 -1581.1159 -1581.1159 -0.015314617 0.0091545485 -0.052616268 -0.0024821312 -1581.1159 0 898848 -1581.1159 -1581.1159 0.00030861204 0.0005240159 0.00023672455 0.00016509568 -1581.1159 0 Loop time of 1.97763 on 1 procs for 874 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 = -1581.11541833 -1581.11594193 -1581.11594193 Force two-norm initial, final = 1.14275 1.61963e-06 Force max component initial, final = 1.09987 6.05401e-07 Final line search alpha, max atom move = 1 6.05401e-07 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5265 | 1.5265 | 1.5265 | 0.0 | 77.19 Neigh | 0.20284 | 0.20284 | 0.20284 | 0.0 | 10.26 Comm | 0.071106 | 0.071106 | 0.071106 | 0.0 | 3.60 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.02 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.05 Other | | 0.1759 | | | 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: 59408 ave 59408 max 59408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59408 Ave neighs/atom = 512.138 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 : 898848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898848 -1581.2825 -1581.2825 -777.81532 254.55582 2.8117499 -2590.8135 -1581.2825 0 898900 -1581.2863 -1581.2863 52.952655 38.954347 -43.175933 163.07955 -1581.2863 0 899000 -1581.2864 -1581.2864 -21.943669 3.1451456 -31.557344 -37.418808 -1581.2864 0 899100 -1581.2864 -1581.2864 5.6274051 9.9232688 -1.45067 8.4096165 -1581.2864 0 899200 -1581.2864 -1581.2864 -0.16435656 -0.26125582 0.32201831 -0.55383216 -1581.2864 0 899300 -1581.2864 -1581.2864 0.10750942 0.30254538 0.061728554 -0.041745679 -1581.2864 0 899400 -1581.2864 -1581.2864 0.077104937 0.056286138 0.12815003 0.046878641 -1581.2864 0 899500 -1581.2864 -1581.2864 0.097327352 0.16481771 -0.056759006 0.18392335 -1581.2864 0 899600 -1581.2864 -1581.2864 -9.0921772e-05 -0.0024724584 -0.011203572 0.013403265 -1581.2864 0 899700 -1581.2864 -1581.2864 0.0016018463 0.027427098 -0.015914447 -0.0067071127 -1581.2864 0 899793 -1581.2864 -1581.2864 -1.0595677e-05 -0.00082302893 -0.00095592085 0.0017471628 -1581.2864 0 Loop time of 2.40606 on 1 procs for 945 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 = -1581.28251344 -1581.28643263 -1581.28643263 Force two-norm initial, final = 3.10966 5.17157e-06 Force max component initial, final = 2.9932 2.01852e-06 Final line search alpha, max atom move = 1 2.01852e-06 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8497 | 1.8497 | 1.8497 | 0.0 | 76.88 Neigh | 0.22701 | 0.22701 | 0.22701 | 0.0 | 9.44 Comm | 0.12414 | 0.12414 | 0.12414 | 0.0 | 5.16 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.05 Other | | 0.2038 | | | 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: 59412 ave 59412 max 59412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59412 Ave neighs/atom = 512.172 Neighbor list builds = 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 : 899793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899793 -1581.5584 -1581.5584 -1354.0583 306.38145 -83.952968 -4284.6034 -1581.5584 0 899800 -1581.5656 -1581.5656 134.82117 205.27152 -43.147676 242.33967 -1581.5656 0 899900 -1581.569 -1581.569 -18.079485 -12.224309 -23.697151 -18.316995 -1581.569 0 900000 -1581.5691 -1581.5691 7.7881874 13.582081 7.5720834 2.2103979 -1581.5691 0 900100 -1581.5691 -1581.5691 3.5872215 3.7830319 3.3681435 3.6104892 -1581.5691 0 900200 -1581.5691 -1581.5691 -0.14826696 0.44922646 0.054755284 -0.94878262 -1581.5691 0 900300 -1581.5691 -1581.5691 0.11242747 -0.19602691 0.32596219 0.20734712 -1581.5691 0 900400 -1581.5691 -1581.5691 0.060355186 -0.26531107 -0.55937162 1.0057482 -1581.5691 0 900500 -1581.5691 -1581.5691 -0.039997497 0.14771096 0.096717397 -0.36442084 -1581.5691 0 900535 -1581.5691 -1581.5691 0.019270603 0.010709098 0.018719457 0.028383254 -1581.5691 0 Loop time of 2.05283 on 1 procs for 742 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 = -1581.55836353 -1581.56908059 -1581.56908059 Force two-norm initial, final = 5.12796 7.38781e-05 Force max component initial, final = 4.94953 3.27877e-05 Final line search alpha, max atom move = 1 3.27877e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4571 | 1.4571 | 1.4571 | 0.0 | 70.98 Neigh | 0.36377 | 0.36377 | 0.36377 | 0.0 | 17.72 Comm | 0.064221 | 0.064221 | 0.064221 | 0.0 | 3.13 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.04 Other | | 0.1667 | | | 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: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 Neighbor list builds = 158 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900535 -1581.9472 -1581.9472 -1784.6286 493.64012 -14.464004 -5833.0619 -1581.9472 0 900600 -1581.9672 -1581.9672 84.05402 672.56621 -166.22297 -254.18119 -1581.9672 0 900700 -1581.9677 -1581.9677 -61.901212 -29.16689 -38.919287 -117.61746 -1581.9677 0 900800 -1581.9677 -1581.9677 5.2870092 -2.9854919 10.774097 8.0724229 -1581.9677 0 900900 -1581.9677 -1581.9677 -0.31262478 -2.3483217 3.0557059 -1.6452585 -1581.9677 0 901000 -1581.9677 -1581.9677 -0.59527419 0.2674919 0.18971469 -2.2430291 -1581.9677 0 901100 -1581.9677 -1581.9677 -0.36687298 -0.96118663 -0.45781712 0.31838481 -1581.9677 0 901200 -1581.9677 -1581.9677 -0.10261602 0.12354583 -0.15872794 -0.27266594 -1581.9677 0 901261 -1581.9677 -1581.9677 -0.030921139 -0.31738234 -0.12574106 0.35035999 -1581.9677 0 Loop time of 2.04304 on 1 procs for 726 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 = -1581.94718113 -1581.96768992 -1581.96768992 Force two-norm initial, final = 6.99136 0.000566483 Force max component initial, final = 6.73704 0.000404655 Final line search alpha, max atom move = 1 0.000404655 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4327 | 1.4327 | 1.4327 | 0.0 | 70.13 Neigh | 0.33069 | 0.33069 | 0.33069 | 0.0 | 16.19 Comm | 0.085658 | 0.085658 | 0.085658 | 0.0 | 4.19 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.04 Other | | 0.193 | | | 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 901261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901261 -1582.4545 -1582.4545 -2318.1687 541.55821 -47.671696 -7448.3928 -1582.4545 0 901300 -1582.4861 -1582.4861 -174.60386 -304.36244 -75.893046 -143.5561 -1582.4861 0 901400 -1582.4885 -1582.4885 21.696501 1.8295433 -0.40013399 63.660095 -1582.4885 0 901500 -1582.4886 -1582.4886 -8.7851458 -10.676564 2.5211099 -18.199983 -1582.4886 0 901600 -1582.4886 -1582.4886 -3.7404506 -5.0095378 -1.4596147 -4.7521993 -1582.4886 0 901700 -1582.4886 -1582.4886 0.016927353 -0.062546641 0.050460576 0.062868126 -1582.4886 0 901800 -1582.4886 -1582.4886 -0.02123552 -0.012278573 -0.018356857 -0.03307113 -1582.4886 0 901900 -1582.4886 -1582.4886 -8.6632322e-05 -0.00050276351 -0.00063748533 0.00088035187 -1582.4886 0 901959 -1582.4886 -1582.4886 0.00063969878 0.00071253502 0.00066668521 0.00053987611 -1582.4886 0 Loop time of 1.30717 on 1 procs for 698 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 = -1582.45452035 -1582.48858602 -1582.48858602 Force two-norm initial, final = 8.91848 1.29366e-06 Force max component initial, final = 8.60056 8.22464e-07 Final line search alpha, max atom move = 1 8.22464e-07 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91216 | 0.91216 | 0.91216 | 0.0 | 69.78 Neigh | 0.22514 | 0.22514 | 0.22514 | 0.0 | 17.22 Comm | 0.049888 | 0.049888 | 0.049888 | 0.0 | 3.82 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.06 Other | | 0.1191 | | | 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 901959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901959 -1583.0872 -1583.0872 -2844.4977 558.61425 -38.421215 -9053.6861 -1583.0872 0 902000 -1583.1359 -1583.1359 269.53145 158.84067 463.05286 186.70081 -1583.1359 0 902100 -1583.138 -1583.138 2.2895447 136.15039 -85.63069 -43.651062 -1583.138 0 902200 -1583.1381 -1583.1381 3.6254231 5.0496595 1.8064558 4.020154 -1583.1381 0 902300 -1583.1381 -1583.1381 2.7277268 2.522047 2.9441249 2.7170084 -1583.1381 0 902400 -1583.1381 -1583.1381 1.1018887 1.5375991 1.1165107 0.65155621 -1583.1381 0 902500 -1583.1381 -1583.1381 0.046361508 0.17248176 0.14544332 -0.17884056 -1583.1381 0 902600 -1583.1381 -1583.1381 -0.075621217 -0.049707451 -0.017588525 -0.15956768 -1583.1381 0 902633 -1583.1381 -1583.1381 -0.0031673173 -0.054556722 -0.030252625 0.075307395 -1583.1381 0 Loop time of 1.43139 on 1 procs for 674 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 = -1583.08716969 -1583.13813964 -1583.13813964 Force two-norm initial, final = 10.8322 0.000119526 Force max component initial, final = 10.4508 8.69281e-05 Final line search alpha, max atom move = 1 8.69281e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92403 | 0.92403 | 0.92403 | 0.0 | 64.55 Neigh | 0.32484 | 0.32484 | 0.32484 | 0.0 | 22.69 Comm | 0.063188 | 0.063188 | 0.063188 | 0.0 | 4.41 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.05 Other | | 0.1184 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 902633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902633 -1583.8518 -1583.8518 -3338.9506 571.31149 -2.0846574 -10586.079 -1583.8518 0 902700 -1583.9212 -1583.9212 -41.504379 2.6688914 36.417207 -163.59924 -1583.9212 0 902800 -1583.923 -1583.923 -13.975483 -2.7546359 -59.816108 20.644295 -1583.923 0 902900 -1583.9231 -1583.9231 -46.013075 -66.196144 -42.121797 -29.721285 -1583.9231 0 903000 -1583.9231 -1583.9231 -4.9229669 2.4126481 -7.9155144 -9.2660345 -1583.9231 0 903100 -1583.9231 -1583.9231 -2.0029984 -2.8424886 -2.2955933 -0.87091344 -1583.9231 0 903200 -1583.9231 -1583.9231 0.4538845 0.66850116 0.10481088 0.58834146 -1583.9231 0 903300 -1583.9231 -1583.9231 0.0034552546 0.15723839 -0.32538159 0.17850897 -1583.9231 0 903327 -1583.9231 -1583.9231 -0.19055795 -0.1476966 -0.36312032 -0.060856936 -1583.9231 0 Loop time of 2.32122 on 1 procs for 694 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 = -1583.85178828 -1583.92305705 -1583.92305705 Force two-norm initial, final = 12.6627 0.000535764 Force max component initial, final = 12.2149 0.00041882 Final line search alpha, max atom move = 1 0.00041882 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.521 | 1.521 | 1.521 | 0.0 | 65.53 Neigh | 0.42204 | 0.42204 | 0.42204 | 0.0 | 18.18 Comm | 0.10879 | 0.10879 | 0.10879 | 0.0 | 4.69 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.03 Other | | 0.2685 | | | 11.57 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 242 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903327 -1584.7543 -1584.7543 -3860.9026 457.92773 6.339113 -12046.975 -1584.7543 0 903400 -1584.8462 -1584.8462 -527.68349 -1254.3078 -431.88257 103.13993 -1584.8462 0 903500 -1584.8486 -1584.8486 0.98302119 19.646206 26.856806 -43.553948 -1584.8486 0 903600 -1584.8486 -1584.8486 4.6159109 21.963561 11.380253 -19.496081 -1584.8486 0 903700 -1584.8486 -1584.8486 1.4539239 1.5017959 2.130951 0.72902469 -1584.8486 0 903800 -1584.8486 -1584.8486 1.085453 2.8107363 0.48616467 -0.040542115 -1584.8486 0 903900 -1584.8486 -1584.8486 0.017396931 -0.0069985312 0.038650136 0.020539187 -1584.8486 0 904000 -1584.8486 -1584.8486 0.015619295 0.0082452021 -0.0011627977 0.039775479 -1584.8486 0 904100 -1584.8486 -1584.8486 -0.00015023907 0.0010021857 0.0031079282 -0.0045608311 -1584.8486 0 904200 -1584.8486 -1584.8486 -5.5549092e-07 -3.2701307e-05 -3.3494623e-05 6.4529457e-05 -1584.8486 0 904300 -1584.8486 -1584.8486 -1.4546382e-07 -2.0344772e-07 -1.4265506e-07 -9.0288679e-08 -1584.8486 0 904400 -1584.8486 -1584.8486 -2.0460032e-08 -1.3121802e-08 -3.7533314e-08 -1.0724982e-08 -1584.8486 0 904416 -1584.8486 -1584.8486 1.100487e-08 2.0181474e-08 4.7015392e-09 8.1315959e-09 -1584.8486 0 Loop time of 3.55838 on 1 procs for 1089 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 = -1584.75427922 -1584.84864449 -1584.84864449 Force two-norm initial, final = 14.4047 4.23106e-11 Force max component initial, final = 13.8942 2.32623e-11 Final line search alpha, max atom move = 1 2.32623e-11 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.562 | 2.562 | 2.562 | 0.0 | 72.00 Neigh | 0.53347 | 0.53347 | 0.53347 | 0.0 | 14.99 Comm | 0.14563 | 0.14563 | 0.14563 | 0.0 | 4.09 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.01 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.03 Other | | 0.3159 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59433 ave 59433 max 59433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59433 Ave neighs/atom = 512.353 Neighbor list builds = 242 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 : 904416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904416 -1585.7957 -1585.7957 -4434.2275 172.85927 31.8798 -13507.421 -1585.7957 0 904500 -1585.9137 -1585.9137 -96.698717 70.206575 -498.2685 137.96578 -1585.9137 0 904600 -1585.9153 -1585.9153 -85.083661 80.207886 -125.23327 -210.2256 -1585.9153 0 904700 -1585.9154 -1585.9154 23.760361 59.424718 4.6522839 7.2040817 -1585.9154 0 904800 -1585.9154 -1585.9154 -2.6831887 18.197192 -28.621705 2.3749471 -1585.9154 0 904900 -1585.9155 -1585.9155 0.22995831 -0.78295035 0.93939583 0.53342946 -1585.9155 0 905000 -1585.9155 -1585.9155 -0.032177283 -0.038396028 -0.035098191 -0.02303763 -1585.9155 0 905100 -1585.9155 -1585.9155 -5.8198872e-05 -0.00032952967 0.00082477601 -0.00066984295 -1585.9155 0 905200 -1585.9155 -1585.9155 5.2093278e-07 8.06467e-06 -1.680232e-05 1.0300448e-05 -1585.9155 0 905270 -1585.9155 -1585.9155 4.3424446e-08 -1.0413475e-08 2.0512907e-07 -6.4442258e-08 -1585.9155 0 Loop time of 2.20923 on 1 procs for 854 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 = -1585.79565224 -1585.91545126 -1585.91545126 Force two-norm initial, final = 16.1369 2.75369e-10 Force max component initial, final = 15.5705 2.36338e-10 Final line search alpha, max atom move = 1 2.36338e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.553 | 1.553 | 1.553 | 0.0 | 70.29 Neigh | 0.35757 | 0.35757 | 0.35757 | 0.0 | 16.19 Comm | 0.10266 | 0.10266 | 0.10266 | 0.0 | 4.65 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.05 Other | | 0.1948 | | | 8.82 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: 59514 ave 59514 max 59514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59514 Ave neighs/atom = 513.052 Neighbor list builds = 276 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 : 905270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905270 -1586.9683 -1586.9683 -4789.759 -91.322662 165.21768 -14443.172 -1586.9683 0 905300 -1587.0995 -1587.0995 -631.84605 -545.97194 -861.38371 -488.18249 -1587.0995 0 905400 -1587.1103 -1587.1103 -62.41883 -180.00531 -107.80929 100.55811 -1587.1103 0 905500 -1587.1105 -1587.1105 24.016885 -1.9022749 48.454833 25.498096 -1587.1105 0 905600 -1587.1106 -1587.1106 -2.4378292 -9.8611072 5.2385087 -2.6908892 -1587.1106 0 905700 -1587.1106 -1587.1106 -16.441825 -25.270905 -8.1186569 -15.935914 -1587.1106 0 905800 -1587.1106 -1587.1106 -0.85686479 -2.4737082 0.8513726 -0.94825873 -1587.1106 0 905900 -1587.1106 -1587.1106 -0.1495756 0.092939441 0.38225359 -0.92391984 -1587.1106 0 905986 -1587.1106 -1587.1106 0.001866581 0.011010362 -0.0068385806 0.0014279619 -1587.1106 0 Loop time of 2.84206 on 1 procs for 716 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 = -1586.96834049 -1587.11056145 -1587.11056145 Force two-norm initial, final = 17.2736 8.18617e-05 Force max component initial, final = 16.6395 1.84122e-05 Final line search alpha, max atom move = 1 1.84122e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0025 | 2.0025 | 2.0025 | 0.0 | 70.46 Neigh | 0.47799 | 0.47799 | 0.47799 | 0.0 | 16.82 Comm | 0.11191 | 0.11191 | 0.11191 | 0.0 | 3.94 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.03 Other | | 0.2487 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 251 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 : 905986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905986 -1588.2425 -1588.2425 -5101.3311 -582.31053 339.44558 -15061.128 -1588.2425 0 906000 -1588.3686 -1588.3686 -1491.9834 -129.71655 -1172.0383 -3174.1953 -1588.3686 0 906100 -1588.4007 -1588.4007 -38.53916 -61.848133 -78.366333 24.596985 -1588.4007 0 906200 -1588.4013 -1588.4013 72.499053 -25.45917 102.02545 140.93088 -1588.4013 0 906300 -1588.4013 -1588.4013 -2.7568883 -12.009072 -14.610527 18.348934 -1588.4013 0 906400 -1588.4013 -1588.4013 3.2810857 0.76520065 6.9385874 2.139469 -1588.4013 0 906500 -1588.4013 -1588.4013 -1.8898852 -0.53110037 -0.67555259 -4.4630027 -1588.4013 0 906600 -1588.4013 -1588.4013 1.4879378 3.1648303 0.77193129 0.52705186 -1588.4013 0 906700 -1588.4013 -1588.4013 0.18190513 -0.03575671 0.46983464 0.11163746 -1588.4013 0 906800 -1588.4013 -1588.4013 -0.11246617 -0.0081354292 -0.15122238 -0.17804069 -1588.4013 0 906900 -1588.4013 -1588.4013 0.062141295 0.059502093 0.046872804 0.080048988 -1588.4013 0 907000 -1588.4013 -1588.4013 -0.017666128 -0.025154016 -0.018116018 -0.00972835 -1588.4013 0 907014 -1588.4013 -1588.4013 0.0030715133 0.00082317192 0.003657558 0.0047338099 -1588.4013 0 Loop time of 2.43955 on 1 procs for 1028 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 = -1588.24248286 -1588.40131886 -1588.40131886 Force two-norm initial, final = 18.0378 8.49461e-06 Force max component initial, final = 17.3409 5.45071e-06 Final line search alpha, max atom move = 1 5.45071e-06 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6984 | 1.6984 | 1.6984 | 0.0 | 69.62 Neigh | 0.43773 | 0.43773 | 0.43773 | 0.0 | 17.94 Comm | 0.07967 | 0.07967 | 0.07967 | 0.0 | 3.27 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.04 Other | | 0.2224 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 278 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 : 907014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907014 -1589.562 -1589.562 -5137.5865 -1160.5699 675.4282 -14927.618 -1589.562 0 907100 -1589.7195 -1589.7195 -6.0068828 -49.688191 34.424154 -2.7566117 -1589.7195 0 907200 -1589.7205 -1589.7205 41.550176 86.616862 -1.7182979 39.751963 -1589.7205 0 907300 -1589.7207 -1589.7207 73.906731 109.19838 41.916144 70.605664 -1589.7207 0 907400 -1589.7207 -1589.7207 -3.6856704 -17.674086 12.636104 -6.019029 -1589.7207 0 907442 -1589.7207 -1589.7207 -0.10334737 -0.25786882 0.0042462867 -0.05641957 -1589.7207 0 Loop time of 1.3951 on 1 procs for 428 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 = -1589.56204941 -1589.72068677 -1589.72068677 Force two-norm initial, final = 17.9415 0.000333398 Force max component initial, final = 17.1763 0.000296501 Final line search alpha, max atom move = 1 0.000296501 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8751 | 0.8751 | 0.8751 | 0.0 | 62.73 Neigh | 0.38901 | 0.38901 | 0.38901 | 0.0 | 27.88 Comm | 0.040411 | 0.040411 | 0.040411 | 0.0 | 2.90 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.03 Other | | 0.09002 | | | 6.45 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: 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 = 238 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907442 -1590.8208 -1590.8208 -4845.8709 -1919.365 1125.6986 -13743.946 -1590.8208 0 907500 -1590.9513 -1590.9513 -299.69767 -194.54073 -695.29364 -9.258654 -1590.9513 0 907600 -1590.9565 -1590.9565 -222.72103 -272.18411 -740.98693 345.00795 -1590.9565 0 907700 -1590.957 -1590.957 -134.22808 -91.254658 -271.43045 -39.999141 -1590.957 0 907800 -1590.957 -1590.957 6.2373012 10.073401 11.241161 -2.6026587 -1590.957 0 907900 -1590.957 -1590.957 0.95739776 8.3160614 1.5119497 -6.9558179 -1590.957 0 908000 -1590.957 -1590.957 -2.5822954 -1.211765 -2.8189101 -3.7162111 -1590.957 0 908100 -1590.957 -1590.957 0.050599543 0.15167327 0.0019717184 -0.0018463575 -1590.957 0 908200 -1590.957 -1590.957 0.00097301318 0.0012915027 0.0017858611 -0.00015832422 -1590.957 0 908300 -1590.957 -1590.957 1.5528142e-06 -1.527044e-05 -1.3739678e-05 3.3668561e-05 -1590.957 0 908400 -1590.957 -1590.957 4.2461223e-08 7.4651549e-07 -5.4479599e-07 -7.4335839e-08 -1590.957 0 908500 -1590.957 -1590.957 6.644607e-09 -8.7948369e-08 4.1841942e-09 1.03698e-07 -1590.957 0 908547 -1590.957 -1590.957 -1.9475256e-08 -1.7368786e-08 -3.0891705e-08 -1.0165277e-08 -1590.957 0 Loop time of 2.80162 on 1 procs for 1105 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 = -1590.82079642 -1590.95699606 -1590.95699606 Force two-norm initial, final = 16.6644 5.43175e-11 Force max component initial, final = 15.8048 3.55028e-11 Final line search alpha, max atom move = 1 3.55028e-11 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0716 | 2.0716 | 2.0716 | 0.0 | 73.94 Neigh | 0.37849 | 0.37849 | 0.37849 | 0.0 | 13.51 Comm | 0.12541 | 0.12541 | 0.12541 | 0.0 | 4.48 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.01 Modify | 0.0012414 | 0.0012414 | 0.0012414 | 0.0 | 0.04 Other | | 0.2245 | | | 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: 59778 ave 59778 max 59778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59778 Ave neighs/atom = 515.328 Neighbor list builds = 262 Dangerous builds = 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 : 908547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908547 -1591.8741 -1591.8741 -3983.6883 -2682.4972 1803.9421 -11072.51 -1591.8741 0 908600 -1591.9592 -1591.9592 439.06721 389.22002 342.22734 585.75426 -1591.9592 0 908700 -1591.9626 -1591.9626 142.13913 192.90054 4.2116328 229.30522 -1591.9626 0 908800 -1591.9627 -1591.9627 -0.43367346 -1.4649258 2.7014822 -2.5375768 -1591.9627 0 908900 -1591.9627 -1591.9627 4.0015039 4.4422489 3.2894672 4.2727956 -1591.9627 0 909000 -1591.9627 -1591.9627 0.18929802 -0.10270671 -0.27392943 0.94453021 -1591.9627 0 909060 -1591.9627 -1591.9627 0.080529749 0.14434002 -0.0067230222 0.10397225 -1591.9627 0 Loop time of 1.57499 on 1 procs for 513 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 = -1591.87408711 -1591.9626968 -1591.9626968 Force two-norm initial, final = 13.7898 0.000212147 Force max component initial, final = 12.7258 0.000165826 Final line search alpha, max atom move = 1 0.000165826 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.073 | 1.073 | 1.073 | 0.0 | 68.13 Neigh | 0.26863 | 0.26863 | 0.26863 | 0.0 | 17.06 Comm | 0.05309 | 0.05309 | 0.05309 | 0.0 | 3.37 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.04 Other | | 0.1796 | | | 11.40 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: 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 = 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 : 909060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909060 -1592.5617 -1592.5617 -2724.7569 -3515.6211 2538.3534 -7197.0031 -1592.5617 0 909100 -1592.5951 -1592.5951 -80.431009 -318.09287 -489.26542 566.06526 -1592.5951 0 909200 -1592.5978 -1592.5978 -4.6538509 -13.633561 -7.9758946 7.6479028 -1592.5978 0 909300 -1592.5979 -1592.5979 -1.4209458 -0.97250836 -4.2097375 0.91940853 -1592.5979 0 909400 -1592.5979 -1592.5979 -1.4108574 -3.6627866 1.0052547 -1.5750404 -1592.5979 0 909500 -1592.5979 -1592.5979 4.9833752 4.8497877 8.6075987 1.4927394 -1592.5979 0 909600 -1592.5979 -1592.5979 0.38939246 -1.0146554 1.688296 0.49453676 -1592.5979 0 909648 -1592.5979 -1592.5979 0.054628831 0.14229294 -0.071943786 0.093537335 -1592.5979 0 Loop time of 1.39667 on 1 procs for 588 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 = -1592.56166049 -1592.59787703 -1592.59787703 Force two-norm initial, final = 9.95902 0.000215535 Force max component initial, final = 8.26818 0.000163451 Final line search alpha, max atom move = 1 0.000163451 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91077 | 0.91077 | 0.91077 | 0.0 | 65.21 Neigh | 0.29889 | 0.29889 | 0.29889 | 0.0 | 21.40 Comm | 0.049718 | 0.049718 | 0.049718 | 0.0 | 3.56 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.05 Other | | 0.1365 | | | 9.77 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: 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 = 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 : 909648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909648 -1592.7942 -1592.7942 -859.67178 -3656.9723 3313.0386 -2235.0816 -1592.7942 0 909700 -1592.7984 -1592.7984 -32.116547 -51.792591 -28.5897 -15.967352 -1592.7984 0 909800 -1592.7985 -1592.7985 -11.822339 18.148606 -3.9548259 -49.660798 -1592.7985 0 909900 -1592.7985 -1592.7985 -1.0590054 -0.90270797 0.66823507 -2.9425432 -1592.7985 0 910000 -1592.7985 -1592.7985 0.39468143 -0.18312073 0.18786203 1.179303 -1592.7985 0 910100 -1592.7985 -1592.7985 0.08723884 -0.1048778 0.43637506 -0.069780742 -1592.7985 0 910200 -1592.7985 -1592.7985 0.11816897 0.11293202 0.032915274 0.20865962 -1592.7985 0 910300 -1592.7985 -1592.7985 0.0044030155 0.0076836327 0.0068932318 -0.0013678179 -1592.7985 0 910400 -1592.7985 -1592.7985 -4.3921167e-06 -4.4722556e-05 0.00014087024 -0.00010932404 -1592.7985 0 910487 -1592.7985 -1592.7985 -3.0112105e-08 2.3472593e-08 -9.143889e-08 -2.2370016e-08 -1592.7985 0 Loop time of 2.46283 on 1 procs for 839 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 = -1592.79417801 -1592.79853751 -1592.79853751 Force two-norm initial, final = 6.27072 1.58066e-10 Force max component initial, final = 4.20015 1.04986e-10 Final line search alpha, max atom move = 1 1.04986e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.943 | 1.943 | 1.943 | 0.0 | 78.89 Neigh | 0.22514 | 0.22514 | 0.22514 | 0.0 | 9.14 Comm | 0.08207 | 0.08207 | 0.08207 | 0.0 | 3.33 Output | 0.016318 | 0.016318 | 0.016318 | 0.0 | 0.66 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.04 Other | | 0.1953 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 910487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910487 -1592.6101 -1592.6101 794.17651 -3597.667 3781.7196 2198.4769 -1592.6101 0 910500 -1592.6137 -1592.6137 -103.42184 58.761331 -188.55242 -180.47443 -1592.6137 0 910600 -1592.6143 -1592.6143 8.6690267 -18.202153 6.2058411 38.003392 -1592.6143 0 910700 -1592.6143 -1592.6143 -0.63700785 -0.83592918 -0.42807877 -0.6470156 -1592.6143 0 910800 -1592.6143 -1592.6143 0.18183784 -0.53507879 0.61057044 0.47002186 -1592.6143 0 910900 -1592.6143 -1592.6143 0.67384734 0.88694664 1.2236456 -0.089050183 -1592.6143 0 911000 -1592.6143 -1592.6143 -0.10955102 -0.14398191 -0.030406005 -0.15426515 -1592.6143 0 911100 -1592.6143 -1592.6143 -0.027780339 0.050090581 -0.040106993 -0.093324605 -1592.6143 0 911200 -1592.6143 -1592.6143 -0.007415966 -0.012212884 -0.046741777 0.036706763 -1592.6143 0 911257 -1592.6143 -1592.6143 1.8147426e-06 -4.6724369e-06 1.4090123e-05 -3.9734588e-06 -1592.6143 0 Loop time of 1.68472 on 1 procs for 770 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 = -1592.61008253 -1592.61429217 -1592.61429217 Force two-norm initial, final = 6.55004 5.86466e-08 Force max component initial, final = 4.34308 1.6179e-08 Final line search alpha, max atom move = 1 1.6179e-08 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2775 | 1.2775 | 1.2775 | 0.0 | 75.83 Neigh | 0.18631 | 0.18631 | 0.18631 | 0.0 | 11.06 Comm | 0.058974 | 0.058974 | 0.058974 | 0.0 | 3.50 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.05 Other | | 0.1608 | | | 9.55 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: 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 = 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 : 911257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911257 -1592.1563 -1592.1563 2047.7176 -3193.4137 3966.48 5370.0865 -1592.1563 0 911300 -1592.1738 -1592.1738 -3.0677987 -76.367689 -36.944673 104.10897 -1592.1738 0 911400 -1592.175 -1592.175 -6.5312092 -18.235579 -0.028892249 -1.329157 -1592.175 0 911500 -1592.175 -1592.175 -5.5929203 -4.1785028 -11.096531 -1.5037271 -1592.175 0 911600 -1592.175 -1592.175 -4.066946 -1.7949015 -3.6503639 -6.7555727 -1592.175 0 911700 -1592.175 -1592.175 -0.075878352 0.019195247 -0.17960624 -0.067224066 -1592.175 0 911800 -1592.175 -1592.175 0.019807409 0.00045041975 0.014257948 0.044713858 -1592.175 0 911900 -1592.175 -1592.175 -0.0010711033 -0.0017371676 -0.00050449027 -0.00097165194 -1592.175 0 912000 -1592.175 -1592.175 -3.2175773e-06 -1.2030548e-05 -0.00010400335 0.00010638116 -1592.175 0 912055 -1592.175 -1592.175 3.5545281e-07 -6.8917068e-08 1.048987e-06 8.6288469e-08 -1592.175 0 Loop time of 1.90541 on 1 procs for 798 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 = -1592.1562813 -1592.17501608 -1592.17501608 Force two-norm initial, final = 8.70057 1.21376e-09 Force max component initial, final = 6.16766 1.20477e-09 Final line search alpha, max atom move = 1 1.20477e-09 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3681 | 1.3681 | 1.3681 | 0.0 | 71.80 Neigh | 0.34069 | 0.34069 | 0.34069 | 0.0 | 17.88 Comm | 0.07036 | 0.07036 | 0.07036 | 0.0 | 3.69 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.04 Other | | 0.1253 | | | 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: 59787 ave 59787 max 59787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59787 Ave neighs/atom = 515.405 Neighbor list builds = 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 : 912055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912055 -1591.5924 -1591.5924 2630.5529 -2654.2676 3626.5151 6919.4111 -1591.5924 0 912100 -1591.6206 -1591.6206 577.95356 576.73188 528.71854 628.41025 -1591.6206 0 912200 -1591.6217 -1591.6217 19.527369 -2.2549317 30.3827 30.454339 -1591.6217 0 912300 -1591.6218 -1591.6218 1.3090183 1.7975898 0.72967139 1.3997937 -1591.6218 0 912400 -1591.6218 -1591.6218 -0.85272416 -2.5026393 -1.2739957 1.2184625 -1591.6218 0 912500 -1591.6218 -1591.6218 1.3838903 0.83639571 2.3676828 0.94759252 -1591.6218 0 912600 -1591.6218 -1591.6218 -0.10533342 -0.11848709 -0.12333184 -0.074181327 -1591.6218 0 912700 -1591.6218 -1591.6218 0.0001713133 6.197541e-05 0.00030797277 0.00014399173 -1591.6218 0 912800 -1591.6218 -1591.6218 -1.0144652e-05 2.2846725e-05 -3.5867724e-05 -1.7412959e-05 -1591.6218 0 912900 -1591.6218 -1591.6218 -5.769127e-08 -3.5205419e-07 -2.7784123e-08 2.067645e-07 -1591.6218 0 912914 -1591.6218 -1591.6218 -1.6703068e-08 2.0557897e-08 1.003785e-08 -8.070495e-08 -1591.6218 0 Loop time of 1.93664 on 1 procs for 859 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 = -1591.59240177 -1591.62180993 -1591.62180993 Force two-norm initial, final = 9.76919 1.25637e-10 Force max component initial, final = 7.94852 9.2703e-11 Final line search alpha, max atom move = 1 9.2703e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4164 | 1.4164 | 1.4164 | 0.0 | 73.14 Neigh | 0.27665 | 0.27665 | 0.27665 | 0.0 | 14.28 Comm | 0.084259 | 0.084259 | 0.084259 | 0.0 | 4.35 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.05 Other | | 0.1582 | | | 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: 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 = 242 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912914 -1591.0324 -1591.0324 2618.8477 -2243.5563 3067.5369 7032.5624 -1591.0324 0 913000 -1591.0616 -1591.0616 24.466943 10.459557 22.439288 40.501985 -1591.0616 0 913100 -1591.0621 -1591.0621 4.8996438 24.501095 -6.0233077 -3.778856 -1591.0621 0 913200 -1591.0621 -1591.0621 4.1010356 -2.7120559 10.668635 4.3465278 -1591.0621 0 913300 -1591.0621 -1591.0621 -2.2602758 0.090676229 -0.33292852 -6.5385752 -1591.0621 0 913400 -1591.0621 -1591.0621 0.87879774 1.0236457 -0.090462793 1.7032103 -1591.0621 0 913460 -1591.0621 -1591.0621 0.31180052 -0.034318222 0.45732249 0.51239731 -1591.0621 0 Loop time of 1.30566 on 1 procs for 546 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 = -1591.03244416 -1591.06214754 -1591.06214754 Force two-norm initial, final = 9.49289 0.000805873 Force max component initial, final = 8.08042 0.000588714 Final line search alpha, max atom move = 1 0.000588714 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86617 | 0.86617 | 0.86617 | 0.0 | 66.34 Neigh | 0.27181 | 0.27181 | 0.27181 | 0.0 | 20.82 Comm | 0.047898 | 0.047898 | 0.047898 | 0.0 | 3.67 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.05 Other | | 0.119 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59699 ave 59699 max 59699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59699 Ave neighs/atom = 514.647 Neighbor list builds = 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 : 913460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913460 -1590.5427 -1590.5427 2347.2039 -1700.9224 2515.3657 6227.1683 -1590.5427 0 913500 -1590.5648 -1590.5648 -434.21634 -955.85545 504.46987 -851.26342 -1590.5648 0 913600 -1590.5661 -1590.5661 19.008932 14.139589 28.325628 14.561579 -1590.5661 0 913700 -1590.5661 -1590.5661 0.52811998 3.8418412 -1.6575857 -0.59989548 -1590.5661 0 913800 -1590.5661 -1590.5661 6.4984352 2.4381904 9.5492905 7.5078247 -1590.5661 0 913900 -1590.5661 -1590.5661 -0.34175404 -1.1774725 -0.33686099 0.48907134 -1590.5661 0 914000 -1590.5661 -1590.5661 -0.056657201 -0.027766123 -0.054213724 -0.087991755 -1590.5661 0 914100 -1590.5661 -1590.5661 -0.0034920766 -0.0018308598 -0.00029996877 -0.0083454012 -1590.5661 0 914200 -1590.5661 -1590.5661 -3.0014131e-06 -0.00018263844 -0.00014015924 0.00031379344 -1590.5661 0 914261 -1590.5661 -1590.5661 1.0515471e-06 -1.8892087e-05 1.3044781e-05 9.0019475e-06 -1590.5661 0 Loop time of 2.06967 on 1 procs for 801 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 = -1590.54274358 -1590.56611547 -1590.56611547 Force two-norm initial, final = 8.24042 2.8532e-08 Force max component initial, final = 7.15673 2.1719e-08 Final line search alpha, max atom move = 1 2.1719e-08 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5469 | 1.5469 | 1.5469 | 0.0 | 74.74 Neigh | 0.26699 | 0.26699 | 0.26699 | 0.0 | 12.90 Comm | 0.099581 | 0.099581 | 0.099581 | 0.0 | 4.81 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.04 Other | | 0.1551 | | | 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: 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 = 197 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914261 -1590.1593 -1590.1593 1808.8402 -1261.6061 1814.4201 4873.7066 -1590.1593 0 914300 -1590.173 -1590.173 -136.71188 -91.891394 -85.09153 -233.15273 -1590.173 0 914400 -1590.1738 -1590.1738 25.467452 25.786947 37.913848 12.701562 -1590.1738 0 914500 -1590.1738 -1590.1738 -7.5389034 -8.7117467 -19.16808 5.263117 -1590.1738 0 914600 -1590.1738 -1590.1738 3.5612398 -6.2529238 9.9044806 7.0321626 -1590.1738 0 914700 -1590.1738 -1590.1738 -0.17787921 -0.29659735 -0.14376068 -0.09327959 -1590.1738 0 914800 -1590.1738 -1590.1738 0.41474506 -0.022816549 1.19003 0.077021763 -1590.1738 0 914900 -1590.1738 -1590.1738 0.099415541 0.046864528 0.097037133 0.15434496 -1590.1738 0 915000 -1590.1738 -1590.1738 0.0025624028 0.0028412126 0.002551145 0.0022948508 -1590.1738 0 915100 -1590.1738 -1590.1738 -2.4559346e-06 4.9844985e-06 -9.7233289e-06 -2.6289733e-06 -1590.1738 0 915200 -1590.1738 -1590.1738 1.0471117e-07 -5.0179703e-08 5.3286926e-08 3.1102629e-07 -1590.1738 0 915223 -1590.1738 -1590.1738 -6.2150164e-08 3.8628001e-10 -9.9144157e-08 -8.7692615e-08 -1590.1738 0 Loop time of 1.93531 on 1 procs for 962 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 = -1590.15932623 -1590.17383268 -1590.17383268 Force two-norm initial, final = 6.37299 1.91824e-10 Force max component initial, final = 5.60245 1.13985e-10 Final line search alpha, max atom move = 1 1.13985e-10 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4327 | 1.4327 | 1.4327 | 0.0 | 74.03 Neigh | 0.23991 | 0.23991 | 0.23991 | 0.0 | 12.40 Comm | 0.068672 | 0.068672 | 0.068672 | 0.0 | 3.55 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.06 Other | | 0.1927 | | | 9.96 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: 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 = 198 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915223 -1589.9013 -1589.9013 1244.251 -772.82884 1185.7152 3319.8665 -1589.9013 0 915300 -1589.908 -1589.908 -22.27929 -28.70734 -24.343967 -13.786562 -1589.908 0 915400 -1589.9081 -1589.9081 -0.70551442 -1.4871578 0.33666252 -0.96604794 -1589.9081 0 915500 -1589.9081 -1589.9081 -2.0262554 4.7112906 -9.5508686 -1.2391883 -1589.9081 0 915600 -1589.9081 -1589.9081 -0.11444355 -0.13568487 -0.35882945 0.15118367 -1589.9081 0 915700 -1589.9081 -1589.9081 0.035482897 -0.22327079 0.12169077 0.20802871 -1589.9081 0 915800 -1589.9081 -1589.9081 0.0031257455 -0.0070569359 -0.0079239445 0.024358117 -1589.9081 0 915900 -1589.9081 -1589.9081 -0.011600696 -0.0010593829 -0.059869569 0.026126862 -1589.9081 0 916000 -1589.9081 -1589.9081 0.0017543154 0.0021310735 0.0023452113 0.0007866613 -1589.9081 0 916066 -1589.9081 -1589.9081 1.7514987e-05 3.7682247e-06 8.6451594e-06 4.0131576e-05 -1589.9081 0 Loop time of 1.73383 on 1 procs for 843 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 = -1589.90132103 -1589.90806801 -1589.90806801 Force two-norm initial, final = 4.29857 5.07209e-08 Force max component initial, final = 3.81693 4.61396e-08 Final line search alpha, max atom move = 1 4.61396e-08 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3063 | 1.3063 | 1.3063 | 0.0 | 75.34 Neigh | 0.1951 | 0.1951 | 0.1951 | 0.0 | 11.25 Comm | 0.057449 | 0.057449 | 0.057449 | 0.0 | 3.31 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.05 Other | | 0.1738 | | | 10.02 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: 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 = 143 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916066 -1589.779 -1589.779 599.03755 -412.79363 588.78939 1621.1169 -1589.779 0 916100 -1589.7804 -1589.7804 -145.30467 -79.147921 -186.37533 -170.39075 -1589.7804 0 916200 -1589.7806 -1589.7806 -1.9978421 -1.7371309 -1.8040937 -2.4523018 -1589.7806 0 916300 -1589.7806 -1589.7806 -0.93942932 -0.21642159 -1.4683242 -1.1335422 -1589.7806 0 916400 -1589.7806 -1589.7806 -0.83335896 -2.2642947 0.36049608 -0.59627828 -1589.7806 0 916500 -1589.7806 -1589.7806 0.06337219 0.11568406 0.088000724 -0.01356822 -1589.7806 0 916600 -1589.7806 -1589.7806 0.12872809 0.10260898 0.16479586 0.11877942 -1589.7806 0 916700 -1589.7806 -1589.7806 0.018493115 0.020221567 -0.023844987 0.059102766 -1589.7806 0 916800 -1589.7806 -1589.7806 0.0012111704 0.00076980607 0.00077650722 0.002087198 -1589.7806 0 916900 -1589.7806 -1589.7806 6.9911995e-05 -8.4233536e-06 -0.00024871505 0.00046687439 -1589.7806 0 916966 -1589.7806 -1589.7806 -1.7936514e-07 -2.8137926e-07 -2.5446901e-08 -2.3126926e-07 -1589.7806 0 Loop time of 1.99896 on 1 procs for 900 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 = -1589.77896304 -1589.78056118 -1589.78056118 Force two-norm initial, final = 2.10992 1.42067e-09 Force max component initial, final = 1.86407 3.56696e-10 Final line search alpha, max atom move = 1 3.56696e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5276 | 1.5276 | 1.5276 | 0.0 | 76.42 Neigh | 0.20939 | 0.20939 | 0.20939 | 0.0 | 10.47 Comm | 0.058261 | 0.058261 | 0.058261 | 0.0 | 2.91 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.05 Other | | 0.2024 | | | 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: 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 = 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 : 916966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916966 -1589.7939 -1589.7939 -74.110071 -8.1952306 -58.567321 -155.56766 -1589.7939 0 917000 -1589.7939 -1589.7939 2.6557208 9.6882336 1.8271163 -3.5481875 -1589.7939 0 917100 -1589.7939 -1589.7939 1.2462988 2.222953 1.3079054 0.20803812 -1589.7939 0 917141 -1589.7939 -1589.7939 -0.16904709 -0.44094296 -0.026243419 -0.039954899 -1589.7939 0 Loop time of 0.323044 on 1 procs for 175 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 = -1589.79389111 -1589.79390378 -1589.79390378 Force two-norm initial, final = 0.196704 0.000638277 Force max component initial, final = 0.178892 0.000507052 Final line search alpha, max atom move = 1 0.000507052 Iterations, force evaluations = 175 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2409 | 0.2409 | 0.2409 | 0.0 | 74.57 Neigh | 0.038585 | 0.038585 | 0.038585 | 0.0 | 11.94 Comm | 0.012319 | 0.012319 | 0.012319 | 0.0 | 3.81 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.06 Other | | 0.031 | | | 9.60 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: 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 = 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 : 917141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917141 -1589.9461 -1589.9461 -709.08644 394.78295 -647.59399 -1874.4483 -1589.9461 0 917200 -1589.9482 -1589.9482 -84.422062 -41.926386 -107.20138 -104.13842 -1589.9482 0 917300 -1589.9483 -1589.9483 6.4577276 11.583272 1.8557023 5.9342088 -1589.9483 0 917400 -1589.9483 -1589.9483 -1.9319477 -5.4520631 -1.8774918 1.5337117 -1589.9483 0 917500 -1589.9483 -1589.9483 0.25048545 -1.5650428 0.50821979 1.8082794 -1589.9483 0 917600 -1589.9483 -1589.9483 -0.1286536 -0.29295165 -0.038956588 -0.054052552 -1589.9483 0 917700 -1589.9483 -1589.9483 -0.17861062 -0.14513445 -0.30012252 -0.090574889 -1589.9483 0 917725 -1589.9483 -1589.9483 0.027763467 -0.044411294 0.051986994 0.0757147 -1589.9483 0 Loop time of 1.74895 on 1 procs for 584 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 = -1589.94613653 -1589.94828988 -1589.94828988 Force two-norm initial, final = 2.40528 0.000147853 Force max component initial, final = 2.15547 8.70669e-05 Final line search alpha, max atom move = 1 8.70669e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3478 | 1.3478 | 1.3478 | 0.0 | 77.06 Neigh | 0.17898 | 0.17898 | 0.17898 | 0.0 | 10.23 Comm | 0.064524 | 0.064524 | 0.064524 | 0.0 | 3.69 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.04 Other | | 0.1568 | | | 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: 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 = 144 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 : 917725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917725 -1590.2314 -1590.2314 -1214.228 947.49618 -1204.2221 -3385.9581 -1590.2314 0 917800 -1590.2387 -1590.2387 -16.159107 -9.8941153 -7.0185287 -31.564677 -1590.2387 0 917900 -1590.2388 -1590.2388 -1.9651273 25.863435 -41.044974 9.286157 -1590.2388 0 918000 -1590.2389 -1590.2389 -1.1049488 -3.6124946 -0.18323273 0.48088085 -1590.2389 0 918100 -1590.2389 -1590.2389 5.2381118 1.5757905 10.492666 3.6458793 -1590.2389 0 918200 -1590.2389 -1590.2389 -1.2474808 -0.21919266 -2.8568078 -0.66644193 -1590.2389 0 918300 -1590.2389 -1590.2389 -0.42795944 -0.74777652 -0.23663797 -0.29946382 -1590.2389 0 918400 -1590.2389 -1590.2389 -0.15852456 -0.32014382 -0.22883475 0.073404877 -1590.2389 0 918500 -1590.2389 -1590.2389 -0.079695875 -0.069262066 -0.080213227 -0.089612332 -1590.2389 0 918600 -1590.2389 -1590.2389 0.0063804142 0.024793157 0.000813352 -0.0064652666 -1590.2389 0 918697 -1590.2389 -1590.2389 -0.0023740531 -0.0042674154 -0.0020358608 -0.000818883 -1590.2389 0 Loop time of 1.93658 on 1 procs for 972 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 = -1590.23138195 -1590.23885187 -1590.23885187 Force two-norm initial, final = 4.42429 5.9896e-06 Force max component initial, final = 3.89332 4.90603e-06 Final line search alpha, max atom move = 1 4.90603e-06 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4742 | 1.4742 | 1.4742 | 0.0 | 76.12 Neigh | 0.21676 | 0.21676 | 0.21676 | 0.0 | 11.19 Comm | 0.067952 | 0.067952 | 0.067952 | 0.0 | 3.51 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.01 Modify | 0.0011294 | 0.0011294 | 0.0011294 | 0.0 | 0.06 Other | | 0.1763 | | | 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: 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 = 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 : 918697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918697 -1590.6387 -1590.6387 -1805.4919 1200.7068 -1787.4187 -4829.7639 -1590.6387 0 918700 -1590.6405 -1590.6405 741.84396 -2782.5529 2138.8556 2869.2292 -1590.6405 0 918800 -1590.6538 -1590.6538 -64.442675 -82.538142 -67.843362 -42.946519 -1590.6538 0 918900 -1590.6539 -1590.6539 -10.757852 -7.4842509 -12.854609 -11.934696 -1590.6539 0 919000 -1590.6539 -1590.6539 -9.6503586 5.2756022 -15.157612 -19.069066 -1590.6539 0 919100 -1590.6539 -1590.6539 -0.22712745 -0.32941727 -0.21000217 -0.1419629 -1590.6539 0 919200 -1590.6539 -1590.6539 0.41092813 0.14213903 0.57595559 0.51468978 -1590.6539 0 919300 -1590.6539 -1590.6539 -0.13632879 -0.050334394 -0.11564452 -0.24300745 -1590.6539 0 919400 -1590.6539 -1590.6539 -0.27548527 0.013636169 -0.62715291 -0.21293905 -1590.6539 0 919500 -1590.6539 -1590.6539 -0.044195104 -0.090195097 -0.014601849 -0.027788366 -1590.6539 0 919557 -1590.6539 -1590.6539 0.0066702407 0.00055274018 -0.010394892 0.029852874 -1590.6539 0 Loop time of 2.47601 on 1 procs for 860 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 = -1590.63868973 -1590.65394328 -1590.65394328 Force two-norm initial, final = 6.2924 4.08094e-05 Force max component initial, final = 5.55278 3.43228e-05 Final line search alpha, max atom move = 1 3.43228e-05 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8247 | 1.8247 | 1.8247 | 0.0 | 73.70 Neigh | 0.28451 | 0.28451 | 0.28451 | 0.0 | 11.49 Comm | 0.1168 | 0.1168 | 0.1168 | 0.0 | 4.72 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.04 Other | | 0.2488 | | | 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: 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 = 224 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 : 919557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919557 -1591.145 -1591.145 -2164.8707 1665.1741 -2319.09 -5840.6962 -1591.145 0 919600 -1591.1665 -1591.1665 -811.19249 -648.72949 -688.96285 -1095.8851 -1591.1665 0 919700 -1591.1681 -1591.1681 -59.770024 -60.988844 -29.777621 -88.543607 -1591.1681 0 919800 -1591.1681 -1591.1681 5.2751286 5.674209 17.250117 -7.09894 -1591.1681 0 919900 -1591.1681 -1591.1681 -3.8549172 0.012333486 -4.2104804 -7.3666045 -1591.1681 0 920000 -1591.1681 -1591.1681 -0.54598709 1.7539127 -0.98802321 -2.4038508 -1591.1681 0 920100 -1591.1681 -1591.1681 -0.011310603 -0.93295375 0.04656268 0.85245926 -1591.1681 0 920194 -1591.1681 -1591.1681 -0.067328589 -0.21469684 -0.052471511 0.065182582 -1591.1681 0 Loop time of 1.43104 on 1 procs for 637 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 = -1591.14503916 -1591.16812028 -1591.16812028 Force two-norm initial, final = 7.73356 0.000299594 Force max component initial, final = 6.71382 0.000246713 Final line search alpha, max atom move = 1 0.000246713 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96404 | 0.96404 | 0.96404 | 0.0 | 67.37 Neigh | 0.27498 | 0.27498 | 0.27498 | 0.0 | 19.22 Comm | 0.07881 | 0.07881 | 0.07881 | 0.0 | 5.51 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.04 Other | | 0.1124 | | | 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: 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 = 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 : 920194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920194 -1591.7084 -1591.7084 -2408.3484 2096.3012 -2837.1803 -6484.166 -1591.7084 0 920200 -1591.7275 -1591.7275 -1238.3851 -761.88633 -1991.9685 -961.30051 -1591.7275 0 920300 -1591.7365 -1591.7365 99.663773 33.132865 -45.438818 311.29727 -1591.7365 0 920400 -1591.7368 -1591.7368 -0.9790726 0.23247529 -8.8154395 5.6457463 -1591.7368 0 920500 -1591.7368 -1591.7368 -2.4352982 -11.704443 -3.2251556 7.6237039 -1591.7368 0 920600 -1591.7368 -1591.7368 -0.19472727 0.1192693 7.1818132 -7.8852643 -1591.7368 0 920700 -1591.7368 -1591.7368 1.6422064 3.1708489 0.66624057 1.0895297 -1591.7368 0 920800 -1591.7368 -1591.7368 -0.51090965 0.021965167 -0.82734873 -0.72734538 -1591.7368 0 920900 -1591.7368 -1591.7368 0.096509822 0.097942316 0.090827919 0.10075923 -1591.7368 0 921000 -1591.7368 -1591.7368 0.024291277 0.06210548 0.03398263 -0.02321428 -1591.7368 0 921100 -1591.7368 -1591.7368 0.00061598653 -0.00013669837 0.0012395992 0.00074505875 -1591.7368 0 921200 -1591.7368 -1591.7368 0.00075122192 0.00088465915 0.00073958723 0.00062941937 -1591.7368 0 921212 -1591.7368 -1591.7368 0.00016535004 0.00061820836 -6.1087634e-05 -6.1070602e-05 -1591.7368 0 Loop time of 2.9178 on 1 procs for 1018 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 = -1591.70842014 -1591.73675673 -1591.73675673 Force two-norm initial, final = 8.76143 7.70727e-07 Force max component initial, final = 7.45185 7.10194e-07 Final line search alpha, max atom move = 1 7.10194e-07 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2635 | 2.2635 | 2.2635 | 0.0 | 77.58 Neigh | 0.3078 | 0.3078 | 0.3078 | 0.0 | 10.55 Comm | 0.069424 | 0.069424 | 0.069424 | 0.0 | 2.38 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.01 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.04 Other | | 0.2757 | | | 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: 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 = 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 : 921212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921212 -1592.2582 -1592.2582 -2313.4037 2555.3582 -3288.1472 -6207.4222 -1592.2582 0 921300 -1592.2841 -1592.2841 -29.02885 -22.45651 -49.080777 -15.549264 -1592.2841 0 921400 -1592.2847 -1592.2847 -2.1882136 -3.3933102 1.0246667 -4.1959972 -1592.2847 0 921500 -1592.2847 -1592.2847 -4.0107105 1.0192255 15.333888 -28.385245 -1592.2847 0 921600 -1592.2847 -1592.2847 0.062306464 -1.5573448 1.794788 -0.050523798 -1592.2847 0 921700 -1592.2847 -1592.2847 0.53343268 1.0441047 0.63559227 -0.079398889 -1592.2847 0 921800 -1592.2847 -1592.2847 1.0408711 0.57048996 1.0609945 1.4911287 -1592.2847 0 921900 -1592.2847 -1592.2847 0.1015847 -0.43656369 0.18663946 0.55467833 -1592.2847 0 921959 -1592.2847 -1592.2847 -0.1664432 -0.31839724 -0.067511517 -0.11342083 -1592.2847 0 Loop time of 1.91698 on 1 procs for 747 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 = -1592.25821769 -1592.28467398 -1592.28467398 Force two-norm initial, final = 8.84376 0.000495718 Force max component initial, final = 7.1321 0.000365671 Final line search alpha, max atom move = 1 0.000365671 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3905 | 1.3905 | 1.3905 | 0.0 | 72.54 Neigh | 0.32732 | 0.32732 | 0.32732 | 0.0 | 17.08 Comm | 0.051253 | 0.051253 | 0.051253 | 0.0 | 2.67 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.04 Other | | 0.147 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 921959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921959 -1592.6808 -1592.6808 -1707.3413 3073.8966 -3587.1368 -4608.7838 -1592.6808 0 922000 -1592.6952 -1592.6952 -277.06504 -483.30244 -224.99156 -122.90111 -1592.6952 0 922100 -1592.6963 -1592.6963 32.364631 42.992635 20.636327 33.464931 -1592.6963 0 922200 -1592.6963 -1592.6963 -18.450428 -18.865754 -7.0395601 -29.445971 -1592.6963 0 922300 -1592.6963 -1592.6963 0.86016513 1.0784802 0.68855452 0.81346064 -1592.6963 0 922400 -1592.6963 -1592.6963 0.166822 0.48426033 -0.30352069 0.31972636 -1592.6963 0 922500 -1592.6963 -1592.6963 0.30712081 0.3651229 0.00091576592 0.55532376 -1592.6963 0 922514 -1592.6963 -1592.6963 -0.014182965 -0.25606074 0.29114081 -0.077628965 -1592.6963 0 Loop time of 2.10308 on 1 procs for 555 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 = -1592.68079877 -1592.6963011 -1592.6963011 Force two-norm initial, final = 7.74909 0.000479817 Force max component initial, final = 5.29413 0.000334447 Final line search alpha, max atom move = 1 0.000334447 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4269 | 1.4269 | 1.4269 | 0.0 | 67.85 Neigh | 0.44427 | 0.44427 | 0.44427 | 0.0 | 21.12 Comm | 0.057309 | 0.057309 | 0.057309 | 0.0 | 2.72 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.03 Other | | 0.1739 | | | 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: 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 = 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 : 922514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922514 -1592.8275 -1592.8275 -549.41559 3536.7758 -3640.0725 -1544.95 -1592.8275 0 922600 -1592.8302 -1592.8302 6.2760818 7.7154713 74.843538 -63.730764 -1592.8302 0 922700 -1592.8302 -1592.8302 -5.6313777 -8.5960238 -3.3487852 -4.9493241 -1592.8302 0 922800 -1592.8302 -1592.8302 0.19345706 2.1385724 -1.2950308 -0.26317046 -1592.8302 0 922900 -1592.8302 -1592.8302 0.20061458 0.57033101 -0.07001856 0.10153129 -1592.8302 0 923000 -1592.8302 -1592.8302 0.0028863565 0.0062415017 -0.0044532954 0.006870863 -1592.8302 0 923100 -1592.8302 -1592.8302 9.1233118e-05 4.1447446e-05 0.00024249073 -1.0238821e-05 -1592.8302 0 923200 -1592.8302 -1592.8302 1.4415809e-05 8.9638747e-06 2.4115644e-05 1.0167909e-05 -1592.8302 0 923300 -1592.8302 -1592.8302 8.261301e-07 1.4959184e-06 5.1307654e-07 4.6939534e-07 -1592.8302 0 923347 -1592.8302 -1592.8302 -2.0355358e-07 -2.4048794e-07 -2.5904376e-08 -3.4426842e-07 -1592.8302 0 Loop time of 1.73997 on 1 procs for 833 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 = -1592.82749843 -1592.83017419 -1592.83017419 Force two-norm initial, final = 6.11717 5.35657e-10 Force max component initial, final = 4.1807 3.95407e-10 Final line search alpha, max atom move = 1 3.95407e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3807 | 1.3807 | 1.3807 | 0.0 | 79.35 Neigh | 0.15209 | 0.15209 | 0.15209 | 0.0 | 8.74 Comm | 0.065879 | 0.065879 | 0.065879 | 0.0 | 3.79 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.05 Other | | 0.1402 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 923347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923347 -1592.5572 -1592.5572 1183.4376 3805.2193 -3367.4314 3112.5247 -1592.5572 0 923400 -1592.5642 -1592.5642 -3.5080375 -24.639242 57.340606 -43.225477 -1592.5642 0 923500 -1592.5644 -1592.5644 20.076829 27.144011 -29.668081 62.754555 -1592.5644 0 923600 -1592.5644 -1592.5644 -0.060434343 1.9347991 -1.7968201 -0.31928202 -1592.5644 0 923700 -1592.5644 -1592.5644 1.4143735 3.9110069 -0.13291825 0.46503181 -1592.5644 0 923800 -1592.5644 -1592.5644 -0.0023302307 0.0064275626 0.026515521 -0.039933776 -1592.5644 0 923900 -1592.5644 -1592.5644 -0.00016739166 0.00098176958 -0.0019190773 0.00043513278 -1592.5644 0 924000 -1592.5644 -1592.5644 -3.3332961e-05 -8.8261511e-05 -0.0001628368 0.00015109942 -1592.5644 0 924100 -1592.5644 -1592.5644 1.2186544e-07 1.9177745e-06 -1.7070746e-06 1.5489643e-07 -1592.5644 0 924124 -1592.5644 -1592.5644 -1.0898256e-07 -5.6791787e-08 -7.8010773e-08 -1.9214513e-07 -1592.5644 0 Loop time of 1.44663 on 1 procs for 777 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 = -1592.5571618 -1592.56435592 -1592.56435592 Force two-norm initial, final = 6.92984 3.09632e-10 Force max component initial, final = 4.37015 2.20664e-10 Final line search alpha, max atom move = 1 2.20664e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0857 | 1.0857 | 1.0857 | 0.0 | 75.05 Neigh | 0.17305 | 0.17305 | 0.17305 | 0.0 | 11.96 Comm | 0.048425 | 0.048425 | 0.048425 | 0.0 | 3.35 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.05 Other | | 0.1384 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 924124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924124 -1591.8172 -1591.8172 3181.972 3676.3287 -2806.576 8676.1634 -1591.8172 0 924200 -1591.8623 -1591.8623 450.80294 492.53036 357.23646 502.642 -1591.8623 0 924300 -1591.8636 -1591.8636 -38.616766 -26.302456 80.248867 -169.79671 -1591.8636 0 924400 -1591.8637 -1591.8637 1.8880132 -1.7693678 4.9598262 2.4735811 -1591.8637 0 924500 -1591.8637 -1591.8637 -1.263953 -1.7858517 -1.7646723 -0.24133487 -1591.8637 0 924600 -1591.8637 -1591.8637 -0.0056104262 0.17597067 -0.19597453 0.0031725808 -1591.8637 0 924700 -1591.8637 -1591.8637 0.0003420152 -0.0033896043 -0.00073259284 0.0051482428 -1591.8637 0 924800 -1591.8637 -1591.8637 3.4139621e-06 4.1117623e-06 2.5877951e-06 3.5423288e-06 -1591.8637 0 924900 -1591.8637 -1591.8637 5.6909459e-07 1.6753132e-07 -3.4586056e-07 1.885613e-06 -1591.8637 0 924966 -1591.8637 -1591.8637 -6.3713887e-07 -8.1144736e-07 -3.8697312e-07 -7.1299613e-07 -1591.8637 0 Loop time of 3.11203 on 1 procs for 842 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 = -1591.81720419 -1591.86368829 -1591.86368829 Force two-norm initial, final = 11.6927 1.33487e-09 Force max component initial, final = 9.96528 9.32165e-10 Final line search alpha, max atom move = 1 9.32165e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2452 | 2.2452 | 2.2452 | 0.0 | 72.15 Neigh | 0.41121 | 0.41121 | 0.41121 | 0.0 | 13.21 Comm | 0.074694 | 0.074694 | 0.074694 | 0.0 | 2.40 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.03 Other | | 0.3798 | | | 12.20 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: 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 = 196 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 : 924966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924966 -1590.6975 -1590.6975 5040.0047 3186.7177 -2020.1254 13953.422 -1590.6975 0 925000 -1590.8007 -1590.8007 588.01201 526.40198 862.07132 375.56273 -1590.8007 0 925100 -1590.8077 -1590.8077 -39.516453 -93.254276 82.801941 -108.09702 -1590.8077 0 925200 -1590.8079 -1590.8079 25.014431 15.460624 77.694616 -18.111945 -1590.8079 0 925300 -1590.8079 -1590.8079 -13.531072 21.445491 -45.594069 -16.444636 -1590.8079 0 925400 -1590.8079 -1590.8079 -2.8847078 -3.6309529 -5.9169904 0.89381981 -1590.8079 0 925500 -1590.8079 -1590.8079 -0.51741573 -1.6656814 0.87354633 -0.76011215 -1590.8079 0 925600 -1590.8079 -1590.8079 -0.18997214 -0.17277783 -0.073235338 -0.32390327 -1590.8079 0 925700 -1590.8079 -1590.8079 -0.0074767475 -0.11694438 0.036941884 0.05757225 -1590.8079 0 925800 -1590.8079 -1590.8079 0.051182326 0.0083582538 0.02789509 0.11729363 -1590.8079 0 925900 -1590.8079 -1590.8079 0.00140112 0.0017247356 0.0014256146 0.00105301 -1590.8079 0 925954 -1590.8079 -1590.8079 0.00027388345 -1.3939548e-06 0.00012696177 0.00069608254 -1590.8079 0 Loop time of 2.51687 on 1 procs for 988 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 = -1590.69754103 -1590.80793843 -1590.80793843 Force two-norm initial, final = 17.2859 8.17614e-07 Force max component initial, final = 16.0311 7.99636e-07 Final line search alpha, max atom move = 1 7.99636e-07 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6701 | 1.6701 | 1.6701 | 0.0 | 66.36 Neigh | 0.53798 | 0.53798 | 0.53798 | 0.0 | 21.37 Comm | 0.094569 | 0.094569 | 0.094569 | 0.0 | 3.76 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 0.05 Other | | 0.2128 | | | 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: 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 = 292 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 : 925954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925954 -1589.379 -1589.379 6220.7079 2339.1385 -1335.0143 17657.999 -1589.379 0 926000 -1589.539 -1589.539 -1717.45 -745.01128 -1678.5614 -2728.7774 -1589.539 0 926100 -1589.5446 -1589.5446 -139.85427 -86.762395 -118.54385 -214.25656 -1589.5446 0 926200 -1589.5448 -1589.5448 -1.494091 -41.903779 4.9775972 32.443909 -1589.5448 0 926300 -1589.5448 -1589.5448 4.1515939 6.6610633 6.2659279 -0.47220957 -1589.5448 0 926400 -1589.5448 -1589.5448 0.062880874 -0.32422717 3.7218889 -3.2090191 -1589.5448 0 926500 -1589.5448 -1589.5448 -0.40102759 -0.45066493 -0.57868285 -0.173735 -1589.5448 0 926600 -1589.5448 -1589.5448 0.20402833 0.74906083 -0.068982612 -0.067993238 -1589.5448 0 926700 -1589.5448 -1589.5448 -0.30393978 -0.23297603 -0.379391 -0.29945232 -1589.5448 0 926800 -1589.5448 -1589.5448 -0.03006179 0.0022293902 -0.046562747 -0.045852012 -1589.5448 0 926900 -1589.5448 -1589.5448 -0.0088397845 -0.015048703 0.0081305306 -0.019601182 -1589.5448 0 927000 -1589.5448 -1589.5448 -0.010503322 -0.023370683 -0.0033899062 -0.0047493778 -1589.5448 0 927100 -1589.5448 -1589.5448 -5.1167293e-05 -5.4202671e-05 -4.8240529e-05 -5.105868e-05 -1589.5448 0 927200 -1589.5448 -1589.5448 -6.4237107e-08 -6.9700764e-08 -2.5769824e-08 -9.7240733e-08 -1589.5448 0 927283 -1589.5448 -1589.5448 2.1246659e-08 2.4200184e-08 -1.3590145e-08 5.3129937e-08 -1589.5448 0 Loop time of 3.15955 on 1 procs for 1329 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 = -1589.37897172 -1589.54479494 -1589.54479494 Force two-norm initial, final = 21.3794 8.87264e-11 Force max component initial, final = 20.2962 6.10606e-11 Final line search alpha, max atom move = 1 6.10606e-11 Iterations, force evaluations = 1329 2658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2589 | 2.2589 | 2.2589 | 0.0 | 71.49 Neigh | 0.49249 | 0.49249 | 0.49249 | 0.0 | 15.59 Comm | 0.12409 | 0.12409 | 0.12409 | 0.0 | 3.93 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.01 Modify | 0.001507 | 0.001507 | 0.001507 | 0.0 | 0.05 Other | | 0.2822 | | | 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 282 Dangerous builds = 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 : 927283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927283 -1588.029 -1588.029 6601.4361 1467.7265 -808.0011 19144.583 -1588.029 0 927300 -1588.1941 -1588.1941 -740.04117 -402.83066 -1787.0276 -30.265242 -1588.1941 0 927400 -1588.2187 -1588.2187 -226.59763 -89.788602 -403.87125 -186.13303 -1588.2187 0 927500 -1588.2189 -1588.2189 21.562905 36.530989 -10.5248 38.682525 -1588.2189 0 927600 -1588.2189 -1588.2189 -54.251505 -59.243518 -31.245544 -72.265453 -1588.2189 0 927700 -1588.2189 -1588.2189 0.64671723 0.93533852 0.6358389 0.36897426 -1588.2189 0 927800 -1588.2189 -1588.2189 0.012687875 0.039101698 -0.0074807786 0.0064427055 -1588.2189 0 927900 -1588.2189 -1588.2189 -0.00097460357 -0.01837304 0.015378191 7.1038745e-05 -1588.2189 0 928000 -1588.2189 -1588.2189 5.8212273e-06 -4.0896715e-05 -9.1900335e-06 6.755043e-05 -1588.2189 0 928100 -1588.2189 -1588.2189 3.50449e-07 8.265155e-07 -6.9836199e-07 9.2319349e-07 -1588.2189 0 928186 -1588.2189 -1588.2189 -2.8073631e-08 -5.508209e-08 -3.8926717e-08 9.7879134e-09 -1588.2189 0 Loop time of 2.23711 on 1 procs for 903 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 = -1588.02895825 -1588.21894773 -1588.21894773 Force two-norm initial, final = 23.0149 1.05928e-10 Force max component initial, final = 22.0171 6.33928e-11 Final line search alpha, max atom move = 1 6.33928e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5952 | 1.5952 | 1.5952 | 0.0 | 71.31 Neigh | 0.38755 | 0.38755 | 0.38755 | 0.0 | 17.32 Comm | 0.070702 | 0.070702 | 0.070702 | 0.0 | 3.16 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.05 Other | | 0.1823 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 262 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928186 -1586.7498 -1586.7498 6387.9317 528.78743 -438.82154 19073.829 -1586.7498 0 928200 -1586.9019 -1586.9019 -2676.1231 -4316.7926 -4782.4804 1070.9038 -1586.9019 0 928300 -1586.9349 -1586.9349 38.127062 2.8615193 139.16304 -27.643374 -1586.9349 0 928400 -1586.9354 -1586.9354 0.31220768 -5.1796245 -4.456559 10.572807 -1586.9354 0 928500 -1586.9355 -1586.9355 -13.239754 4.4081687 -27.901007 -16.226425 -1586.9355 0 928600 -1586.9355 -1586.9355 -1.986216 0.32470922 -7.6060964 1.3227393 -1586.9355 0 928700 -1586.9355 -1586.9355 4.8980142 6.1098948 1.1960173 7.3881306 -1586.9355 0 928800 -1586.9355 -1586.9355 -0.084177958 0.082840333 -0.14024123 -0.19513297 -1586.9355 0 928900 -1586.9355 -1586.9355 0.0006207919 -0.0015982968 0.0031772671 0.00028340543 -1586.9355 0 928961 -1586.9355 -1586.9355 0.00015248586 -0.0041608599 0.00053761652 0.004080701 -1586.9355 0 Loop time of 2.10821 on 1 procs for 775 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 = -1586.74977431 -1586.93546896 -1586.93546896 Force two-norm initial, final = 22.8542 6.75532e-06 Force max component initial, final = 21.9492 4.7917e-06 Final line search alpha, max atom move = 1 4.7917e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4373 | 1.4373 | 1.4373 | 0.0 | 68.18 Neigh | 0.40973 | 0.40973 | 0.40973 | 0.0 | 19.44 Comm | 0.077385 | 0.077385 | 0.077385 | 0.0 | 3.67 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.04 Other | | 0.1827 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 261 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 : 928961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928961 -1585.5918 -1585.5918 5962.486 29.658397 -190.87165 18048.671 -1585.5918 0 929000 -1585.7456 -1585.7456 113.26021 290.09278 182.74456 -133.0567 -1585.7456 0 929100 -1585.755 -1585.755 -19.857026 -14.277458 -32.493449 -12.80017 -1585.755 0 929200 -1585.7551 -1585.7551 49.294184 43.636065 43.158903 61.087583 -1585.7551 0 929300 -1585.7551 -1585.7551 -3.7462757 -3.8520559 -4.7096581 -2.6771132 -1585.7551 0 929400 -1585.7551 -1585.7551 0.85175533 -4.4211273 0.18628047 6.7901128 -1585.7551 0 929500 -1585.7551 -1585.7551 -0.69856589 -1.8848794 -2.0915111 1.8806929 -1585.7551 0 929600 -1585.7551 -1585.7551 0.013116509 0.012162066 0.0079077206 0.019279741 -1585.7551 0 929700 -1585.7551 -1585.7551 -1.0945064e-05 -5.1573223e-06 -0.0002417751 0.00021409723 -1585.7551 0 929800 -1585.7551 -1585.7551 -4.4276474e-07 -8.2915454e-07 1.434709e-07 -6.4261056e-07 -1585.7551 0 929879 -1585.7551 -1585.7551 -1.356012e-07 -3.563164e-07 -1.4513831e-08 -3.5973365e-08 -1585.7551 0 Loop time of 2.08306 on 1 procs for 918 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 = -1585.59178708 -1585.75514566 -1585.75514566 Force two-norm initial, final = 21.5977 4.26998e-10 Force max component initial, final = 20.7826 4.10581e-10 Final line search alpha, max atom move = 1 4.10581e-10 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4581 | 1.4581 | 1.4581 | 0.0 | 70.00 Neigh | 0.32871 | 0.32871 | 0.32871 | 0.0 | 15.78 Comm | 0.074483 | 0.074483 | 0.074483 | 0.0 | 3.58 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0011783 | 0.0011783 | 0.0011783 | 0.0 | 0.06 Other | | 0.2204 | | | 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 255 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929879 -1584.5722 -1584.5722 5353.6753 -310.24554 -54.930509 16426.202 -1584.5722 0 929900 -1584.6942 -1584.6942 1066.0754 1375.8451 -763.41792 2585.7989 -1584.6942 0 930000 -1584.7066 -1584.7066 62.910001 195.77741 -77.008628 69.961227 -1584.7066 0 930100 -1584.7067 -1584.7067 1.6726474 11.249896 -6.9646319 0.73267803 -1584.7067 0 930200 -1584.7067 -1584.7067 0.21833433 -3.2799245 3.099368 0.83555945 -1584.7067 0 930300 -1584.7067 -1584.7067 -0.5907727 -1.7950684 1.5980013 -1.575251 -1584.7067 0 930400 -1584.7067 -1584.7067 -0.47178795 -0.20882299 -0.57845281 -0.62808805 -1584.7067 0 930500 -1584.7067 -1584.7067 0.041495961 0.090796908 -0.074936052 0.10862703 -1584.7067 0 930600 -1584.7067 -1584.7067 -0.07186898 -0.065686392 -0.10634256 -0.043577987 -1584.7067 0 930700 -1584.7067 -1584.7067 0.0069053725 0.021176038 -0.016993601 0.016533681 -1584.7067 0 930800 -1584.7067 -1584.7067 0.005214584 0.0011116854 0.011243839 0.0032882277 -1584.7067 0 930824 -1584.7067 -1584.7067 0.0012701086 0.0075799458 -0.0032836211 -0.00048599885 -1584.7067 0 Loop time of 2.24217 on 1 procs for 945 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 = -1584.57218328 -1584.7067034 -1584.7067034 Force two-norm initial, final = 19.6436 9.724e-06 Force max component initial, final = 18.9258 8.73913e-06 Final line search alpha, max atom move = 1 8.73913e-06 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6948 | 1.6948 | 1.6948 | 0.0 | 75.59 Neigh | 0.24118 | 0.24118 | 0.24118 | 0.0 | 10.76 Comm | 0.085361 | 0.085361 | 0.085361 | 0.0 | 3.81 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.05 Other | | 0.2195 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 930824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930824 -1584.6269 -1584.6269 364.89798 86.958739 -134.702 1142.4372 -1584.6269 0 930900 -1584.6276 -1584.6276 -5.2844138 -5.7899547 -5.9110448 -4.1522418 -1584.6276 0 931000 -1584.6276 -1584.6276 -1.0278872 -1.0747423 -1.4260455 -0.58287387 -1584.6276 0 931100 -1584.6276 -1584.6276 -0.13220462 -0.63820816 0.74507892 -0.50348463 -1584.6276 0 931132 -1584.6276 -1584.6276 -0.09920548 -0.15242218 -0.38524319 0.24004893 -1584.6276 0 Loop time of 0.755445 on 1 procs for 308 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 = -1584.62688452 -1584.62762422 -1584.62762422 Force two-norm initial, final = 1.37799 0.000757024 Force max component initial, final = 1.31704 0.000444142 Final line search alpha, max atom move = 1 0.000444142 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52703 | 0.52703 | 0.52703 | 0.0 | 69.76 Neigh | 0.13634 | 0.13634 | 0.13634 | 0.0 | 18.05 Comm | 0.040158 | 0.040158 | 0.040158 | 0.0 | 5.32 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.05 Other | | 0.05148 | | | 6.81 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: 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 = 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 : 931132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931132 -1583.6179 -1583.6179 4654.6114 -515.47252 -16.500747 14495.808 -1583.6179 0 931200 -1583.72 -1583.72 708.04634 1840.3569 -1473.571 1757.3531 -1583.72 0 931300 -1583.7223 -1583.7223 -11.178784 -9.1568604 -34.856435 10.476943 -1583.7223 0 931400 -1583.7223 -1583.7223 -8.1634113 -6.7756042 -22.401228 4.6865979 -1583.7223 0 931500 -1583.7224 -1583.7224 -0.59249578 0.53067238 0.3065391 -2.6146988 -1583.7224 0 931590 -1583.7224 -1583.7224 -0.4845769 -0.66602402 -0.30117331 -0.48653336 -1583.7224 0 Loop time of 0.99365 on 1 procs for 458 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1583.61785653 -1583.72235484 -1583.72235484 Force two-norm initial, final = 17.3313 0.00102348 Force max component initial, final = 16.712 0.000768293 Final line search alpha, max atom move = 1 0.000768293 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59399 | 0.59399 | 0.59399 | 0.0 | 59.78 Neigh | 0.28239 | 0.28239 | 0.28239 | 0.0 | 28.42 Comm | 0.042123 | 0.042123 | 0.042123 | 0.0 | 4.24 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.06 Other | | 0.07449 | | | 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: 59460 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59460 Ave neighs/atom = 512.586 Neighbor list builds = 258 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931590 -1582.8817 -1582.8817 3896.6585 -666.08989 24.22739 12331.838 -1582.8817 0 931600 -1582.943 -1582.943 1585.4164 2751.8647 -471.56917 2475.9538 -1582.943 0 931700 -1582.9582 -1582.9582 12.025896 0.54589609 -2.9356116 38.467404 -1582.9582 0 931800 -1582.9582 -1582.9582 -2.3783421 -0.76259349 -4.1224165 -2.2500163 -1582.9582 0 931900 -1582.9583 -1582.9583 -1.498567 -3.9579054 4.5796214 -5.1174172 -1582.9583 0 932000 -1582.9583 -1582.9583 -2.8729085 -0.31068422 -11.443063 3.1350218 -1582.9583 0 932100 -1582.9583 -1582.9583 0.077952214 0.15079352 0.43175825 -0.34869513 -1582.9583 0 932200 -1582.9583 -1582.9583 0.081286861 0.091910098 0.10402448 0.047926007 -1582.9583 0 932300 -1582.9583 -1582.9583 0.0098895162 -0.018870325 -0.078447599 0.12698647 -1582.9583 0 932400 -1582.9583 -1582.9583 1.6701992e-05 2.0568192e-06 1.6940278e-05 3.1108877e-05 -1582.9583 0 932500 -1582.9583 -1582.9583 -5.6793031e-09 -4.4811974e-07 1.2945837e-06 -8.6350185e-07 -1582.9583 0 932505 -1582.9583 -1582.9583 -2.0996803e-07 -2.2769148e-07 -2.6179777e-07 -1.4041483e-07 -1582.9583 0 Loop time of 2.31605 on 1 procs for 915 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 = -1582.88171014 -1582.95826304 -1582.95826304 Force two-norm initial, final = 14.753 6.96787e-10 Force max component initial, final = 14.2245 3.02098e-10 Final line search alpha, max atom move = 1 3.02098e-10 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7921 | 1.7921 | 1.7921 | 0.0 | 77.38 Neigh | 0.21944 | 0.21944 | 0.21944 | 0.0 | 9.47 Comm | 0.086567 | 0.086567 | 0.086567 | 0.0 | 3.74 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.04 Other | | 0.2167 | | | 9.36 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: 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 = 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 : 932505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932505 -1582.2758 -1582.2758 3167.0546 -724.95514 14.759953 10211.359 -1582.2758 0 932600 -1582.3282 -1582.3282 79.186418 -4.0125536 238.59537 2.976438 -1582.3282 0 932700 -1582.3289 -1582.3289 52.023759 123.61858 -89.021042 121.47374 -1582.3289 0 932800 -1582.3289 -1582.3289 -5.1791911 -10.547939 -6.0996535 1.1100192 -1582.3289 0 932900 -1582.3289 -1582.3289 -1.4571509 -1.4704505 -1.2936489 -1.6073533 -1582.3289 0 933000 -1582.3289 -1582.3289 0.0020720235 -0.0032163485 0.0058402595 0.0035921594 -1582.3289 0 933100 -1582.3289 -1582.3289 -0.070341255 -0.1464382 0.026790378 -0.09137594 -1582.3289 0 933200 -1582.3289 -1582.3289 0.0072471436 0.0019369216 0.0072333704 0.012571139 -1582.3289 0 933300 -1582.3289 -1582.3289 -0.002380456 -0.0046325712 -0.001106865 -0.0014019317 -1582.3289 0 933400 -1582.3289 -1582.3289 0.00049967813 0.00088097187 -0.001397226 0.0020152885 -1582.3289 0 933418 -1582.3289 -1582.3289 -0.0003922218 -0.000930851 0.0024589987 -0.0027048131 -1582.3289 0 Loop time of 2.26457 on 1 procs for 913 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 = -1582.27578859 -1582.32890291 -1582.32890291 Force two-norm initial, final = 12.2254 4.42061e-06 Force max component initial, final = 11.7839 3.12134e-06 Final line search alpha, max atom move = 1 3.12134e-06 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5836 | 1.5836 | 1.5836 | 0.0 | 69.93 Neigh | 0.34987 | 0.34987 | 0.34987 | 0.0 | 15.45 Comm | 0.12689 | 0.12689 | 0.12689 | 0.0 | 5.60 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.04 Other | | 0.203 | | | 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: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 198 Dangerous builds = 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 : 933418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933418 -1581.7932 -1581.7932 2528.0038 -653.00959 69.401695 8167.6193 -1581.7932 0 933500 -1581.8273 -1581.8273 -77.676115 86.250711 -237.51486 -81.764192 -1581.8273 0 933600 -1581.8276 -1581.8276 -5.406302 -120.27327 38.500818 65.553542 -1581.8276 0 933700 -1581.8276 -1581.8276 25.856909 34.201172 14.184703 29.184852 -1581.8276 0 933800 -1581.8276 -1581.8276 12.069013 -1.5586752 12.385669 25.380045 -1581.8276 0 933900 -1581.8276 -1581.8276 -0.24002746 -0.73179235 0.048554592 -0.036844633 -1581.8276 0 934000 -1581.8276 -1581.8276 -0.066312264 -0.12746989 0.016605518 -0.088072417 -1581.8276 0 934100 -1581.8276 -1581.8276 -0.21225944 -0.20263474 -0.089090003 -0.34505359 -1581.8276 0 934102 -1581.8276 -1581.8276 -0.18132236 -0.084689256 -0.26821667 -0.19106114 -1581.8276 0 Loop time of 1.63563 on 1 procs for 684 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 = -1581.79319735 -1581.82762686 -1581.82762686 Force two-norm initial, final = 9.78298 0.000517885 Force max component initial, final = 9.42897 0.000309724 Final line search alpha, max atom move = 1 0.000309724 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0972 | 1.0972 | 1.0972 | 0.0 | 67.08 Neigh | 0.30609 | 0.30609 | 0.30609 | 0.0 | 18.71 Comm | 0.071696 | 0.071696 | 0.071696 | 0.0 | 4.38 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.05 Other | | 0.1596 | | | 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: 59404 ave 59404 max 59404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59404 Ave neighs/atom = 512.103 Neighbor list builds = 200 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934102 -1581.427 -1581.427 1926.2497 -486.71362 55.998501 6209.4641 -1581.427 0 934200 -1581.4469 -1581.4469 -84.772865 -27.841892 -132.03796 -94.438739 -1581.4469 0 934300 -1581.4471 -1581.4471 5.4546748 -3.173081 3.5777805 15.959325 -1581.4471 0 934400 -1581.4471 -1581.4471 -3.3016133 1.9041072 -9.6406407 -2.1683064 -1581.4471 0 934500 -1581.4471 -1581.4471 -0.62532838 -0.8847063 0.064937987 -1.0562168 -1581.4471 0 934600 -1581.4471 -1581.4471 -0.031835657 -0.043306253 -0.030949237 -0.02125148 -1581.4471 0 934700 -1581.4471 -1581.4471 0.00064405984 0.0020706859 -0.0015233128 0.0013848064 -1581.4471 0 934800 -1581.4471 -1581.4471 -5.6270361e-05 -8.567138e-05 1.1884694e-05 -9.5024396e-05 -1581.4471 0 934810 -1581.4471 -1581.4471 7.3740566e-08 -2.7013033e-06 2.5929536e-06 3.2957139e-07 -1581.4471 0 Loop time of 1.41624 on 1 procs for 708 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 = -1581.42695566 -1581.44710259 -1581.44710259 Force two-norm initial, final = 7.43474 7.94068e-09 Force max component initial, final = 7.17064 3.12026e-09 Final line search alpha, max atom move = 1 3.12026e-09 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0014 | 1.0014 | 1.0014 | 0.0 | 70.71 Neigh | 0.20589 | 0.20589 | 0.20589 | 0.0 | 14.54 Comm | 0.051965 | 0.051965 | 0.051965 | 0.0 | 3.67 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.06 Other | | 0.1561 | | | 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 177 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 : 934810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934810 -1581.1718 -1581.1718 1280.1101 -421.43151 4.1876149 4257.5742 -1581.1718 0 934900 -1581.1814 -1581.1814 -15.552466 32.336046 -31.194796 -47.798649 -1581.1814 0 935000 -1581.1815 -1581.1815 -4.8246561 9.3761281 -9.0609285 -14.789168 -1581.1815 0 935100 -1581.1815 -1581.1815 -2.3268589 -2.8489337 3.9193982 -8.0510413 -1581.1815 0 935200 -1581.1815 -1581.1815 -0.54729108 0.056404392 -1.9074916 0.20921396 -1581.1815 0 935300 -1581.1815 -1581.1815 0.21724314 0.53323966 0.18718342 -0.068693668 -1581.1815 0 935400 -1581.1815 -1581.1815 0.26728816 0.13089962 0.31381802 0.35714684 -1581.1815 0 935500 -1581.1815 -1581.1815 0.0095419977 0.0089003869 -0.11372067 0.13344628 -1581.1815 0 935600 -1581.1815 -1581.1815 -0.063779128 -0.024702901 -0.093036818 -0.073597663 -1581.1815 0 935700 -1581.1815 -1581.1815 -2.7479023e-06 -0.00014216443 -8.9060538e-05 0.00022298126 -1581.1815 0 935790 -1581.1815 -1581.1815 1.2907427e-07 -4.7669613e-07 -2.3065527e-07 1.0945742e-06 -1581.1815 0 Loop time of 2.13202 on 1 procs for 980 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 = -1581.17178382 -1581.18154642 -1581.18154642 Force two-norm initial, final = 5.10885 1.78549e-09 Force max component initial, final = 4.91781 1.26432e-09 Final line search alpha, max atom move = 1 1.26432e-09 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.512 | 1.512 | 1.512 | 0.0 | 70.92 Neigh | 0.32131 | 0.32131 | 0.32131 | 0.0 | 15.07 Comm | 0.089271 | 0.089271 | 0.089271 | 0.0 | 4.19 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.05 Other | | 0.2081 | | | 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: 59395 ave 59395 max 59395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59395 Ave neighs/atom = 512.026 Neighbor list builds = 222 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 : 935790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935790 -1581.0247 -1581.0247 727.5882 -225.77859 -14.794543 2423.3377 -1581.0247 0 935800 -1581.0273 -1581.0273 385.03925 717.75866 113.94687 323.41222 -1581.0273 0 935900 -1581.0279 -1581.0279 -18.667414 -55.831691 4.5937169 -4.7642668 -1581.0279 0 936000 -1581.0279 -1581.0279 -3.7424218 -1.6083351 -4.0297132 -5.5892172 -1581.0279 0 936100 -1581.0279 -1581.0279 -0.042493091 11.932603 -7.2575887 -4.8024937 -1581.0279 0 936200 -1581.0279 -1581.0279 0.25540949 0.3329353 0.1826891 0.25060407 -1581.0279 0 936300 -1581.0279 -1581.0279 -0.053843286 -0.10266967 -0.019099789 -0.039760399 -1581.0279 0 936400 -1581.0279 -1581.0279 -0.00010955331 0.00015622939 -6.0282027e-05 -0.0004246073 -1581.0279 0 936500 -1581.0279 -1581.0279 2.511984e-05 3.1029445e-05 2.7248839e-05 1.7081237e-05 -1581.0279 0 936600 -1581.0279 -1581.0279 7.069402e-08 1.3619516e-08 1.0924545e-07 8.9217098e-08 -1581.0279 0 936687 -1581.0279 -1581.0279 -1.9238814e-08 -1.0300394e-09 -1.0925172e-08 -4.5761232e-08 -1581.0279 0 Loop time of 1.67486 on 1 procs for 897 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 = -1581.02466124 -1581.02793207 -1581.02793207 Force two-norm initial, final = 2.90855 6.11657e-11 Force max component initial, final = 2.7996 5.28665e-11 Final line search alpha, max atom move = 1 5.28665e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2899 | 1.2899 | 1.2899 | 0.0 | 77.01 Neigh | 0.15387 | 0.15387 | 0.15387 | 0.0 | 9.19 Comm | 0.060853 | 0.060853 | 0.060853 | 0.0 | 3.63 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.06 Other | | 0.169 | | | 10.09 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: 59363 ave 59363 max 59363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59363 Ave neighs/atom = 511.75 Neighbor list builds = 126 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 : 936687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936687 -1580.9827 -1580.9827 243.2671 11.619635 -20.8581 739.03976 -1580.9827 0 936700 -1580.9829 -1580.9829 -21.549088 -35.832607 -36.063313 7.2486558 -1580.9829 0 936800 -1580.983 -1580.983 0.073928512 -0.74077077 4.2783863 -3.31583 -1580.983 0 936900 -1580.983 -1580.983 0.18060512 -0.12662609 0.29788967 0.37055179 -1580.983 0 937000 -1580.983 -1580.983 0.032478793 0.028518188 0.07493073 -0.0060125401 -1580.983 0 937100 -1580.983 -1580.983 -0.037339539 -0.021943615 -0.057219829 -0.032855172 -1580.983 0 937200 -1580.983 -1580.983 -0.00015287598 -0.00012868363 -9.3282348e-05 -0.00023666198 -1580.983 0 937254 -1580.983 -1580.983 -0.00076329508 -0.00097999403 -0.00030717545 -0.0010027158 -1580.983 0 Loop time of 1.17532 on 1 procs for 567 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 = -1580.98271614 -1580.98301043 -1580.98301043 Force two-norm initial, final = 0.881681 1.66935e-06 Force max component initial, final = 0.85387 1.15852e-06 Final line search alpha, max atom move = 1 1.15852e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92031 | 0.92031 | 0.92031 | 0.0 | 78.30 Neigh | 0.11569 | 0.11569 | 0.11569 | 0.0 | 9.84 Comm | 0.039314 | 0.039314 | 0.039314 | 0.0 | 3.34 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.05 Other | | 0.09924 | | | 8.44 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: 59360 ave 59360 max 59360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59360 Ave neighs/atom = 511.724 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 : 937254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937254 -1581.045 -1581.045 -302.12803 85.030848 -4.7482452 -986.66669 -1581.045 0 937300 -1581.0455 -1581.0455 -7.4065999 -11.272013 0.86201153 -11.809799 -1581.0455 0 937400 -1581.0455 -1581.0455 4.3728164 4.1802932 4.8290937 4.1090622 -1581.0455 0 937500 -1581.0455 -1581.0455 -0.27222019 0.62094968 0.034263332 -1.4718736 -1581.0455 0 937600 -1581.0455 -1581.0455 0.5730955 0.91124073 0.56563765 0.24240812 -1581.0455 0 937700 -1581.0455 -1581.0455 -0.22509633 0.083195995 -0.22143687 -0.53704812 -1581.0455 0 937800 -1581.0455 -1581.0455 -0.06144381 -0.066671541 -0.1441607 0.026500815 -1581.0455 0 937900 -1581.0455 -1581.0455 -0.22332404 -0.41457503 -0.23036715 -0.025029933 -1581.0455 0 938000 -1581.0455 -1581.0455 0.004514416 0.067233645 -0.043388377 -0.010302021 -1581.0455 0 938100 -1581.0455 -1581.0455 8.3142872e-06 2.6825543e-05 1.1339857e-05 -1.3222539e-05 -1581.0455 0 938119 -1581.0455 -1581.0455 -1.1384171e-07 -2.1047875e-07 1.5285957e-07 -2.8390596e-07 -1581.0455 0 Loop time of 1.59251 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.04495881 -1581.04550321 -1581.04550321 Force two-norm initial, final = 1.18174 1.1496e-09 Force max component initial, final = 1.14001 3.28028e-10 Final line search alpha, max atom move = 1 3.28028e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2324 | 1.2324 | 1.2324 | 0.0 | 77.39 Neigh | 0.13911 | 0.13911 | 0.13911 | 0.0 | 8.74 Comm | 0.059693 | 0.059693 | 0.059693 | 0.0 | 3.75 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.06 Other | | 0.1601 | | | 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: 59360 ave 59360 max 59360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59360 Ave neighs/atom = 511.724 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 : 938119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938119 -1581.2122 -1581.2122 -814.4339 228.55958 -48.28693 -2623.5743 -1581.2122 0 938200 -1581.2161 -1581.2161 89.212447 99.94632 97.650971 70.040049 -1581.2161 0 938300 -1581.2162 -1581.2162 -2.3843229 -2.5386338 -3.2770296 -1.3373054 -1581.2162 0 938400 -1581.2162 -1581.2162 0.28488119 0.39581692 0.26071308 0.19811359 -1581.2162 0 938500 -1581.2162 -1581.2162 0.13175458 0.1409869 0.12181781 0.13245902 -1581.2162 0 938600 -1581.2162 -1581.2162 0.037468789 0.014347392 0.089616973 0.0084420037 -1581.2162 0 938700 -1581.2162 -1581.2162 0.11847769 0.26080374 0.0484168 0.046212537 -1581.2162 0 938757 -1581.2162 -1581.2162 -0.040633749 -0.020980098 -0.091237446 -0.0096837025 -1581.2162 0 Loop time of 1.89223 on 1 procs for 638 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 = -1581.21222159 -1581.21621801 -1581.21621801 Force two-norm initial, final = 3.14552 0.000109457 Force max component initial, final = 3.03119 0.000105402 Final line search alpha, max atom move = 1 0.000105402 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5215 | 1.5215 | 1.5215 | 0.0 | 80.41 Neigh | 0.18808 | 0.18808 | 0.18808 | 0.0 | 9.94 Comm | 0.056173 | 0.056173 | 0.056173 | 0.0 | 2.97 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.04 Other | | 0.1256 | | | 6.64 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: 59444 ave 59444 max 59444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59444 Ave neighs/atom = 512.448 Neighbor list builds = 156 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938757 -1581.4886 -1581.4886 -1290.5229 366.00389 7.6441385 -4245.2167 -1581.4886 0 938800 -1581.4988 -1581.4988 88.140736 -23.204439 -54.957888 342.58454 -1581.4988 0 938900 -1581.4992 -1581.4992 15.973411 -10.506616 12.611927 45.814921 -1581.4992 0 939000 -1581.4992 -1581.4992 -12.237809 -9.3630308 -12.895703 -14.454692 -1581.4992 0 939100 -1581.4992 -1581.4992 -1.8012043 -2.318447 -1.8042701 -1.280896 -1581.4992 0 939200 -1581.4992 -1581.4992 1.4151825 2.0339128 0.92255652 1.2890782 -1581.4992 0 939300 -1581.4992 -1581.4992 0.036662693 0.13138339 -0.0028783423 -0.018516973 -1581.4992 0 939400 -1581.4992 -1581.4992 0.01407203 -0.063481494 0.11963118 -0.013933592 -1581.4992 0 939500 -1581.4992 -1581.4992 -0.13716705 -0.52017172 0.035251543 0.073419023 -1581.4992 0 939600 -1581.4992 -1581.4992 -0.016368453 -0.010200604 -0.028945366 -0.0099593903 -1581.4992 0 939700 -1581.4992 -1581.4992 -0.060976 -0.06224353 -0.038208292 -0.082476177 -1581.4992 0 939800 -1581.4992 -1581.4992 -0.0059481396 -0.030225371 -0.00058584511 0.012966797 -1581.4992 0 939900 -1581.4992 -1581.4992 1.4313487e-08 -2.8088872e-05 7.5487157e-06 2.0583097e-05 -1581.4992 0 939933 -1581.4992 -1581.4992 8.3143208e-05 9.915074e-05 8.8516939e-05 6.1761944e-05 -1581.4992 0 Loop time of 2.64152 on 1 procs for 1176 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 = -1581.48856667 -1581.49919674 -1581.49919674 Force two-norm initial, final = 5.08821 1.71431e-07 Force max component initial, final = 4.90423 1.14521e-07 Final line search alpha, max atom move = 1 1.14521e-07 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0312 | 2.0312 | 2.0312 | 0.0 | 76.90 Neigh | 0.28028 | 0.28028 | 0.28028 | 0.0 | 10.61 Comm | 0.12377 | 0.12377 | 0.12377 | 0.0 | 4.69 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.01 Modify | 0.0013454 | 0.0013454 | 0.0013454 | 0.0 | 0.05 Other | | 0.2046 | | | 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 939933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939933 -1581.8775 -1581.8775 -1865.0087 434.70092 -99.870743 -5929.8563 -1581.8775 0 940000 -1581.8978 -1581.8978 -75.785792 -172.57427 -92.467347 37.684247 -1581.8978 0 940100 -1581.8983 -1581.8983 50.977081 42.537398 80.140485 30.253359 -1581.8983 0 940200 -1581.8983 -1581.8983 -13.972519 -11.559097 -25.844528 -4.5139323 -1581.8983 0 940300 -1581.8983 -1581.8983 0.43547669 1.4585409 -0.0041179937 -0.14799288 -1581.8983 0 940400 -1581.8983 -1581.8983 -0.51741667 1.2733839 -2.3228945 -0.50273938 -1581.8983 0 940500 -1581.8983 -1581.8983 -0.016935167 -0.037200884 0.0027712133 -0.016375832 -1581.8983 0 940534 -1581.8983 -1581.8983 -0.01882423 -0.021861892 0.0013992372 -0.036010035 -1581.8983 0 Loop time of 1.23452 on 1 procs for 601 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 = -1581.87751217 -1581.89832143 -1581.89832143 Force two-norm initial, final = 7.09656 5.01856e-05 Force max component initial, final = 6.84917 4.15923e-05 Final line search alpha, max atom move = 1 4.15923e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8234 | 0.8234 | 0.8234 | 0.0 | 66.70 Neigh | 0.25077 | 0.25077 | 0.25077 | 0.0 | 20.31 Comm | 0.061907 | 0.061907 | 0.061907 | 0.0 | 5.01 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.05 Other | | 0.09763 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 940534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940534 -1582.3848 -1582.3848 -2331.246 554.95048 -51.815482 -7496.8731 -1582.3848 0 940600 -1582.4175 -1582.4175 -28.821762 311.4879 -473.91473 75.961552 -1582.4175 0 940700 -1582.4189 -1582.4189 120.60592 144.31641 175.269 42.232357 -1582.4189 0 940800 -1582.4189 -1582.4189 5.9065023 10.45357 17.49319 -10.227253 -1582.4189 0 940900 -1582.4189 -1582.4189 0.38803835 0.40586993 0.37916174 0.37908338 -1582.4189 0 941000 -1582.4189 -1582.4189 -1.3950314 -2.2802752 -1.1660729 -0.73874606 -1582.4189 0 941100 -1582.4189 -1582.4189 -0.0024618988 0.00035473322 0.01732529 -0.025065719 -1582.4189 0 941123 -1582.4189 -1582.4189 0.004443229 -0.0005519789 0.0054431768 0.0084384892 -1582.4189 0 Loop time of 1.23075 on 1 procs for 589 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 = -1582.38477252 -1582.41889358 -1582.41889358 Force two-norm initial, final = 8.97459 2.8063e-05 Force max component initial, final = 8.6569 9.74417e-06 Final line search alpha, max atom move = 1 9.74417e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84335 | 0.84335 | 0.84335 | 0.0 | 68.52 Neigh | 0.21653 | 0.21653 | 0.21653 | 0.0 | 17.59 Comm | 0.042143 | 0.042143 | 0.042143 | 0.0 | 3.42 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.05 Other | | 0.1279 | | | 10.39 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: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 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 : 941123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941123 -1583.0173 -1583.0173 -2847.2338 560.46748 -18.429714 -9083.7391 -1583.0173 0 941200 -1583.0675 -1583.0675 -75.725613 -136.17261 -117.55828 26.554059 -1583.0675 0 941300 -1583.0684 -1583.0684 35.0235 36.039618 19.534812 49.496071 -1583.0684 0 941400 -1583.0684 -1583.0684 -6.3026462 8.0009625 -21.379076 -5.5298249 -1583.0684 0 941500 -1583.0684 -1583.0684 -0.84848642 -0.46574702 -1.354531 -0.72518122 -1583.0684 0 941600 -1583.0684 -1583.0684 -0.83328909 -3.3019953 0.0410276 0.76110048 -1583.0684 0 941700 -1583.0684 -1583.0684 0.061333064 0.095871595 0.2313406 -0.143213 -1583.0684 0 941800 -1583.0684 -1583.0684 0.068170211 0.046648921 0.094857575 0.063004138 -1583.0684 0 941851 -1583.0684 -1583.0684 -0.027572383 -0.0070428392 -0.04786731 -0.027807001 -1583.0684 0 Loop time of 1.33663 on 1 procs for 728 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 = -1583.01728686 -1583.0684036 -1583.0684036 Force two-norm initial, final = 10.8665 8.53369e-05 Force max component initial, final = 10.4859 5.52369e-05 Final line search alpha, max atom move = 1 5.52369e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91908 | 0.91908 | 0.91908 | 0.0 | 68.76 Neigh | 0.25626 | 0.25626 | 0.25626 | 0.0 | 19.17 Comm | 0.05212 | 0.05212 | 0.05212 | 0.0 | 3.90 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.05 Other | | 0.1083 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 232 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941851 -1583.7824 -1583.7824 -3355.1961 551.84208 -6.7934698 -10610.637 -1583.7824 0 941900 -1583.8506 -1583.8506 695.15515 736.19744 -24.712085 1373.9801 -1583.8506 0 942000 -1583.8537 -1583.8537 -86.129336 111.73041 -183.61193 -186.50649 -1583.8537 0 942100 -1583.8538 -1583.8538 -7.3214346 -44.448206 -31.857026 54.340929 -1583.8538 0 942200 -1583.8538 -1583.8538 -5.0291024 1.2508819 -0.98940094 -15.348788 -1583.8538 0 942300 -1583.8538 -1583.8538 -1.5425515 -2.6383451 1.9601738 -3.9494832 -1583.8538 0 942400 -1583.8538 -1583.8538 0.2208879 0.19179376 0.14440442 0.32646552 -1583.8538 0 942500 -1583.8538 -1583.8538 0.01472559 0.027336418 0.021913332 -0.0050729797 -1583.8538 0 942600 -1583.8538 -1583.8538 0.033507091 0.035069975 0.014846679 0.05060462 -1583.8538 0 942700 -1583.8538 -1583.8538 0.00066646311 0.00097418565 0.00090641524 0.00011878843 -1583.8538 0 942800 -1583.8538 -1583.8538 9.083274e-07 1.946737e-07 1.179978e-06 1.3503305e-06 -1583.8538 0 942900 -1583.8538 -1583.8538 -1.5277238e-07 -2.070408e-07 -1.3730299e-07 -1.1397334e-07 -1583.8538 0 942909 -1583.8538 -1583.8538 1.1806221e-08 1.4384493e-08 1.8328371e-08 2.705798e-09 -1583.8538 0 Loop time of 1.91655 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1583.78236652 -1583.8538359 -1583.8538359 Force two-norm initial, final = 12.6905 3.92118e-11 Force max component initial, final = 12.2437 2.11407e-11 Final line search alpha, max atom move = 1 2.11407e-11 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3577 | 1.3577 | 1.3577 | 0.0 | 70.84 Neigh | 0.31312 | 0.31312 | 0.31312 | 0.0 | 16.34 Comm | 0.075755 | 0.075755 | 0.075755 | 0.0 | 3.95 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.06 Other | | 0.1686 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 294 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 : 942909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942909 -1584.6858 -1584.6858 -3891.5358 413.23042 8.0358677 -12095.874 -1584.6858 0 943000 -1584.7793 -1584.7793 175.40524 301.02528 112.92683 112.2636 -1584.7793 0 943100 -1584.7808 -1584.7808 -24.237154 62.20533 -55.136719 -79.780072 -1584.7808 0 943200 -1584.7808 -1584.7808 -2.1485 -4.0520239 -2.1338293 -0.25964671 -1584.7808 0 943300 -1584.7808 -1584.7808 -3.8532344 -1.0562521 -1.7081776 -8.7952734 -1584.7808 0 943400 -1584.7808 -1584.7808 0.16240614 -0.039570835 1.1130329 -0.58624359 -1584.7808 0 943500 -1584.7808 -1584.7808 0.0024090998 0.0032196518 0.01659087 -0.012583222 -1584.7808 0 943600 -1584.7808 -1584.7808 0.00061161549 0.00113342 0.001082849 -0.00038142256 -1584.7808 0 943700 -1584.7808 -1584.7808 2.2179231e-06 1.7978034e-06 2.5965957e-06 2.2593701e-06 -1584.7808 0 943705 -1584.7808 -1584.7808 -8.5687221e-07 -5.5456336e-07 -5.0555858e-07 -1.5104947e-06 -1584.7808 0 Loop time of 2.19878 on 1 procs for 796 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 = -1584.685812 -1584.78081568 -1584.78081568 Force two-norm initial, final = 14.46 2.9273e-09 Force max component initial, final = 13.9512 1.7422e-09 Final line search alpha, max atom move = 1 1.7422e-09 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5769 | 1.5769 | 1.5769 | 0.0 | 71.72 Neigh | 0.32466 | 0.32466 | 0.32466 | 0.0 | 14.77 Comm | 0.10099 | 0.10099 | 0.10099 | 0.0 | 4.59 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.04 Other | | 0.1951 | | | 8.87 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: 59465 ave 59465 max 59465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59465 Ave neighs/atom = 512.629 Neighbor list builds = 266 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943705 -1585.7301 -1585.7301 -4428.2714 191.04294 74.522265 -13550.38 -1585.7301 0 943800 -1585.8495 -1585.8495 -166.82868 -77.228736 -46.169843 -377.08746 -1585.8495 0 943900 -1585.8508 -1585.8508 -2.6730297 22.493488 -17.447398 -13.065179 -1585.8508 0 944000 -1585.8508 -1585.8508 3.3734598 -0.95635453 9.5952307 1.4815032 -1585.8508 0 944100 -1585.8508 -1585.8508 -0.37700323 -0.042319143 -1.0690029 -0.019687645 -1585.8508 0 944200 -1585.8508 -1585.8508 -0.14758202 -0.80062813 -0.33435734 0.69223942 -1585.8508 0 944300 -1585.8508 -1585.8508 0.00077224059 -0.010811707 0.01032919 0.0027992385 -1585.8508 0 944400 -1585.8508 -1585.8508 0.00064196253 -0.0031303843 -0.00040608317 0.0054623551 -1585.8508 0 944500 -1585.8508 -1585.8508 -0.00057534027 0.00089770032 -0.0024274606 -0.00019626056 -1585.8508 0 944600 -1585.8508 -1585.8508 5.7188061e-06 -8.6675372e-07 1.1460446e-05 6.5627264e-06 -1585.8508 0 944620 -1585.8508 -1585.8508 1.134584e-07 1.2278114e-07 1.6152477e-07 5.6069279e-08 -1585.8508 0 Loop time of 2.76856 on 1 procs for 915 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 = -1585.73006055 -1585.85077808 -1585.85077808 Force two-norm initial, final = 16.1891 3.79351e-10 Force max component initial, final = 15.6206 1.86106e-10 Final line search alpha, max atom move = 1 1.86106e-10 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1134 | 2.1134 | 2.1134 | 0.0 | 76.34 Neigh | 0.29906 | 0.29906 | 0.29906 | 0.0 | 10.80 Comm | 0.10417 | 0.10417 | 0.10417 | 0.0 | 3.76 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.017187 | 0.017187 | 0.017187 | 0.0 | 0.62 Other | | 0.2345 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59510 ave 59510 max 59510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59510 Ave neighs/atom = 513.017 Neighbor list builds = 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 : 944620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944620 -1586.9091 -1586.9091 -4820.2773 -111.13783 191.41953 -14541.114 -1586.9091 0 944700 -1587.049 -1587.049 152.97683 292.79382 2.7736182 163.36305 -1587.049 0 944800 -1587.0532 -1587.0532 -8.5545323 6.1944952 -13.300615 -18.557477 -1587.0532 0 944900 -1587.0533 -1587.0533 -7.0266122 -4.4739623 -13.802354 -2.8035205 -1587.0533 0 945000 -1587.0533 -1587.0533 -11.942824 -25.27125 28.621719 -39.178942 -1587.0533 0 945100 -1587.0533 -1587.0533 0.32055562 -0.39443185 0.51137101 0.84472769 -1587.0533 0 945200 -1587.0533 -1587.0533 0.10875005 -0.0023814686 0.37347592 -0.044844303 -1587.0533 0 945300 -1587.0533 -1587.0533 0.012083124 -0.005917972 0.098437992 -0.056270647 -1587.0533 0 945335 -1587.0533 -1587.0533 -0.11071194 -0.17051359 -0.14139269 -0.020229541 -1587.0533 0 Loop time of 1.50099 on 1 procs for 715 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 = -1586.90909986 -1587.05327367 -1587.05327367 Force two-norm initial, final = 17.3907 0.000256718 Force max component initial, final = 16.7529 0.000196308 Final line search alpha, max atom move = 1 0.000196308 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0597 | 1.0597 | 1.0597 | 0.0 | 70.60 Neigh | 0.25197 | 0.25197 | 0.25197 | 0.0 | 16.79 Comm | 0.066205 | 0.066205 | 0.066205 | 0.0 | 4.41 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.05 Other | | 0.1222 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 233 Dangerous builds = 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 : 945335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945335 -1588.1963 -1588.1963 -5155.7455 -610.03176 367.81859 -15225.023 -1588.1963 0 945400 -1588.3528 -1588.3528 81.0456 -97.640457 -648.4937 989.27095 -1588.3528 0 945500 -1588.358 -1588.358 -2.8918142 33.773042 -38.093446 -4.3550391 -1588.358 0 945600 -1588.3581 -1588.3581 -5.9726865 34.576502 -21.99135 -30.503211 -1588.3581 0 945700 -1588.3581 -1588.3581 -1.4101404 -1.4554217 -1.5734098 -1.2015898 -1588.3581 0 945800 -1588.3581 -1588.3581 0.11602834 1.602187 -1.1652681 -0.088833895 -1588.3581 0 945900 -1588.3581 -1588.3581 0.22507316 0.55456886 -0.28100043 0.40165106 -1588.3581 0 946000 -1588.3581 -1588.3581 -0.021151487 0.0078247247 -0.0057848962 -0.065494289 -1588.3581 0 946100 -1588.3581 -1588.3581 -0.0020928243 -0.0014859179 -3.7917479e-05 -0.0047546375 -1588.3581 0 946200 -1588.3581 -1588.3581 0.0023833358 0.010168564 0.0072700601 -0.010288617 -1588.3581 0 946300 -1588.3581 -1588.3581 -0.0028349361 -0.0016885257 -0.0028114414 -0.0040048412 -1588.3581 0 946400 -1588.3581 -1588.3581 -3.4810475e-06 -0.00016575046 -0.00040790422 0.00056321154 -1588.3581 0 946482 -1588.3581 -1588.3581 2.6716437e-07 1.4422153e-06 -1.1707529e-06 5.3003078e-07 -1588.3581 0 Loop time of 2.313 on 1 procs for 1147 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 = -1588.19625513 -1588.35806785 -1588.35806785 Force two-norm initial, final = 18.2351 2.26201e-09 Force max component initial, final = 17.5301 1.65931e-09 Final line search alpha, max atom move = 1 1.65931e-09 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6884 | 1.6884 | 1.6884 | 0.0 | 73.00 Neigh | 0.30008 | 0.30008 | 0.30008 | 0.0 | 12.97 Comm | 0.10951 | 0.10951 | 0.10951 | 0.0 | 4.73 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.01 Modify | 0.0012877 | 0.0012877 | 0.0012877 | 0.0 | 0.06 Other | | 0.2134 | | | 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: 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 = 220 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946482 -1589.5377 -1589.5377 -5293.1182 -1207.7212 618.66758 -15290.301 -1589.5377 0 946500 -1589.6767 -1589.6767 -263.90635 -671.28191 -105.48467 -14.952468 -1589.6767 0 946600 -1589.7022 -1589.7022 434.02397 509.35841 112.60133 680.11217 -1589.7022 0 946700 -1589.7029 -1589.7029 47.661305 147.55449 -9.6643265 5.0937522 -1589.7029 0 946800 -1589.7029 -1589.7029 -55.838027 -85.00436 -39.960153 -42.549568 -1589.7029 0 946900 -1589.7029 -1589.7029 0.26140655 -1.1735866 0.87282119 1.084985 -1589.7029 0 947000 -1589.7029 -1589.7029 -0.92265393 -1.0423054 -0.9868812 -0.73877522 -1589.7029 0 947100 -1589.7029 -1589.7029 0.28605527 0.010243895 0.48518319 0.36273873 -1589.7029 0 947200 -1589.7029 -1589.7029 0.0092811438 0.027776989 -0.055680055 0.055746498 -1589.7029 0 947252 -1589.7029 -1589.7029 0.012012626 0.011580759 0.0071235549 0.017333563 -1589.7029 0 Loop time of 1.76105 on 1 procs for 770 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 = -1589.5376936 -1589.70294384 -1589.70294384 Force two-norm initial, final = 18.3664 3.10361e-05 Force max component initial, final = 17.594 1.9947e-05 Final line search alpha, max atom move = 1 1.9947e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1981 | 1.1981 | 1.1981 | 0.0 | 68.03 Neigh | 0.33643 | 0.33643 | 0.33643 | 0.0 | 19.10 Comm | 0.068854 | 0.068854 | 0.068854 | 0.0 | 3.91 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.05 Other | | 0.1565 | | | 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: 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 = 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 : 947252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947252 -1590.8359 -1590.8359 -4957.2554 -1950.1306 1188.354 -14109.99 -1590.8359 0 947300 -1590.9731 -1590.9731 -454.67062 -525.05155 -454.62462 -384.33569 -1590.9731 0 947400 -1590.9806 -1590.9806 5.7145208 5.3203684 46.872211 -35.049018 -1590.9806 0 947500 -1590.9808 -1590.9808 31.32431 65.261324 -21.821323 50.532928 -1590.9808 0 947600 -1590.9808 -1590.9808 3.5305938 5.1288361 -0.9483295 6.4112747 -1590.9808 0 947700 -1590.9808 -1590.9808 0.19546368 0.52743786 0.46358777 -0.4046346 -1590.9808 0 947800 -1590.9808 -1590.9808 -0.01207276 -0.16768088 0.11257144 0.018891161 -1590.9808 0 947900 -1590.9808 -1590.9808 0.0075812161 0.074826953 -0.096918943 0.044835638 -1590.9808 0 948000 -1590.9808 -1590.9808 -0.00080873005 0.011516164 0.00033168206 -0.014274037 -1590.9808 0 948100 -1590.9808 -1590.9808 0.00023346374 0.0018049947 -0.0007231934 -0.00038141009 -1590.9808 0 948200 -1590.9808 -1590.9808 2.4282081e-05 2.0453918e-05 2.9234925e-05 2.31574e-05 -1590.9808 0 948284 -1590.9808 -1590.9808 -4.4825258e-08 -3.9377684e-08 -8.7744929e-09 -8.6323596e-08 -1590.9808 0 Loop time of 2.19292 on 1 procs for 1032 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 = -1590.83586524 -1590.9807702 -1590.9807702 Force two-norm initial, final = 17.1118 1.30207e-10 Force max component initial, final = 16.2258 9.92796e-11 Final line search alpha, max atom move = 1 9.92796e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6208 | 1.6208 | 1.6208 | 0.0 | 73.91 Neigh | 0.28409 | 0.28409 | 0.28409 | 0.0 | 12.95 Comm | 0.082669 | 0.082669 | 0.082669 | 0.0 | 3.77 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0012805 | 0.0012805 | 0.0012805 | 0.0 | 0.06 Other | | 0.2038 | | | 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: 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 = 218 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 : 948284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948284 -1591.9473 -1591.9473 -4273.9622 -2790.8938 1788.1395 -11819.132 -1591.9473 0 948300 -1592.0312 -1592.0312 -2031.1428 -1794.2445 -695.41289 -3603.7711 -1592.0312 0 948400 -1592.0466 -1592.0466 -93.616905 -131.61011 -25.186428 -124.05418 -1592.0466 0 948500 -1592.0467 -1592.0467 -45.963074 -86.895452 1.2147576 -52.208526 -1592.0467 0 948600 -1592.0467 -1592.0467 4.4025684 19.558983 -5.4104613 -0.94081608 -1592.0467 0 948700 -1592.0467 -1592.0467 1.8978601 -0.11900182 3.2993198 2.5132622 -1592.0467 0 948800 -1592.0467 -1592.0467 -0.44251799 2.2257403 -0.28251352 -3.2707807 -1592.0467 0 948900 -1592.0467 -1592.0467 -0.60125692 -2.6586975 1.7083498 -0.85342299 -1592.0467 0 949000 -1592.0467 -1592.0467 0.12608598 0.63717813 -0.42166184 0.16274165 -1592.0467 0 949100 -1592.0467 -1592.0467 0.31819954 0.24113405 0.44734207 0.26612251 -1592.0467 0 949200 -1592.0467 -1592.0467 -0.038042347 0.0097582462 -0.020043243 -0.10384205 -1592.0467 0 949249 -1592.0467 -1592.0467 -0.019473601 -0.027937901 -0.019179718 -0.011303185 -1592.0467 0 Loop time of 2.15561 on 1 procs for 965 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 = -1591.94729573 -1592.0467086 -1592.0467086 Force two-norm initial, final = 14.6649 4.57678e-05 Force max component initial, final = 13.5838 3.20952e-05 Final line search alpha, max atom move = 1 3.20952e-05 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5344 | 1.5344 | 1.5344 | 0.0 | 71.18 Neigh | 0.34415 | 0.34415 | 0.34415 | 0.0 | 15.97 Comm | 0.080189 | 0.080189 | 0.080189 | 0.0 | 3.72 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.01 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.05 Other | | 0.1954 | | | 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: 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 = 256 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949249 -1592.7108 -1592.7108 -3008.3498 -3683.2729 2610.9245 -7952.701 -1592.7108 0 949300 -1592.7534 -1592.7534 -35.29685 -24.862284 -47.954444 -33.073823 -1592.7534 0 949400 -1592.7552 -1592.7552 -13.834465 -26.022424 -43.301565 27.820594 -1592.7552 0 949500 -1592.7553 -1592.7553 2.1213228 -6.3377665 9.1565607 3.5451741 -1592.7553 0 949600 -1592.7553 -1592.7553 -1.0598345 -1.0613608 -1.1813388 -0.93680382 -1592.7553 0 949700 -1592.7553 -1592.7553 -0.79516896 -0.13131745 -1.6008159 -0.65337355 -1592.7553 0 949800 -1592.7553 -1592.7553 -0.19759088 -0.27930253 0.0024354704 -0.31590559 -1592.7553 0 949834 -1592.7553 -1592.7553 -0.3706719 -0.01254173 -0.62195622 -0.47751775 -1592.7553 0 Loop time of 1.70241 on 1 procs for 585 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 = -1592.71081718 -1592.75528974 -1592.75528974 Force two-norm initial, final = 10.8506 0.000948582 Force max component initial, final = 9.13601 0.000714133 Final line search alpha, max atom move = 1 0.000714133 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1309 | 1.1309 | 1.1309 | 0.0 | 66.43 Neigh | 0.30968 | 0.30968 | 0.30968 | 0.0 | 18.19 Comm | 0.06829 | 0.06829 | 0.06829 | 0.0 | 4.01 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.04 Other | | 0.1927 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 248 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 : 949834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949834 -1593.0212 -1593.0212 -1138.6243 -3800.8308 3429.462 -3044.504 -1593.0212 0 949900 -1593.0284 -1593.0284 53.17768 250.73767 -94.502294 3.2976667 -1593.0284 0 950000 -1593.0286 -1593.0286 -23.33668 26.446852 -58.429932 -38.026959 -1593.0286 0 950100 -1593.0286 -1593.0286 -0.20427066 0.93990602 0.18044531 -1.7331633 -1593.0286 0 950200 -1593.0286 -1593.0286 -0.42663799 -0.25024032 -1.0116324 -0.018041249 -1593.0286 0 950300 -1593.0286 -1593.0286 0.20318279 0.46275648 0.034744493 0.11204739 -1593.0286 0 950400 -1593.0286 -1593.0286 0.038788226 0.084308615 0.016574896 0.015481166 -1593.0286 0 950500 -1593.0286 -1593.0286 0.00096888246 0.0014145447 -0.00020187253 0.0016939752 -1593.0286 0 950600 -1593.0286 -1593.0286 4.4827799e-06 3.0904194e-06 6.2894763e-06 4.0684441e-06 -1593.0286 0 950691 -1593.0286 -1593.0286 -1.7897974e-08 -7.9620369e-08 -9.420353e-08 1.2012998e-07 -1593.0286 0 Loop time of 2.70786 on 1 procs for 857 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 = -1593.02119979 -1593.02862142 -1593.02862142 Force two-norm initial, final = 6.92324 2.23907e-10 Force max component initial, final = 4.3651 1.37969e-10 Final line search alpha, max atom move = 1 1.37969e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0373 | 2.0373 | 2.0373 | 0.0 | 75.24 Neigh | 0.25488 | 0.25488 | 0.25488 | 0.0 | 9.41 Comm | 0.094696 | 0.094696 | 0.094696 | 0.0 | 3.50 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.04 Other | | 0.3197 | | | 11.81 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: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 186 Dangerous builds = 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 : 950691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950691 -1592.9011 -1592.9011 541.10271 -3780.3715 3937.2361 1466.4435 -1592.9011 0 950700 -1592.9032 -1592.9032 102.12982 130.73646 100.97917 74.673824 -1592.9032 0 950800 -1592.9036 -1592.9036 0.72949348 -1.4206816 0.40972852 3.1994336 -1592.9036 0 950900 -1592.9036 -1592.9036 -0.52955996 -2.1025616 3.0314807 -2.517599 -1592.9036 0 951000 -1592.9036 -1592.9036 0.026240562 -0.019904806 0.047944171 0.05068232 -1592.9036 0 951100 -1592.9036 -1592.9036 -0.023773878 -0.026672178 -0.017989298 -0.026660158 -1592.9036 0 951200 -1592.9036 -1592.9036 -2.3657622e-05 -0.00017030763 -2.4394007e-05 0.00012372877 -1592.9036 0 951300 -1592.9036 -1592.9036 2.0605417e-07 1.1457833e-07 -7.6862536e-07 1.2722095e-06 -1592.9036 0 951348 -1592.9036 -1592.9036 -2.8291851e-07 2.2098611e-06 -5.8853516e-07 -2.4700815e-06 -1592.9036 0 Loop time of 2.2103 on 1 procs for 657 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 = -1592.90105621 -1592.90364175 -1592.90364175 Force two-norm initial, final = 6.51073 3.99416e-09 Force max component initial, final = 4.52128 2.83644e-09 Final line search alpha, max atom move = 1 2.83644e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6335 | 1.6335 | 1.6335 | 0.0 | 73.90 Neigh | 0.31206 | 0.31206 | 0.31206 | 0.0 | 14.12 Comm | 0.08388 | 0.08388 | 0.08388 | 0.0 | 3.79 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.03 Other | | 0.1799 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 146 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951348 -1592.4887 -1592.4887 1787.8977 -3419.0244 4048.8424 4733.8751 -1592.4887 0 951400 -1592.5035 -1592.5035 -72.065245 -132.15817 -304.8042 220.76664 -1592.5035 0 951500 -1592.504 -1592.504 29.494378 56.984693 -114.8094 146.30785 -1592.504 0 951600 -1592.504 -1592.504 1.6810813 -7.2912173 -12.943765 25.278227 -1592.504 0 951700 -1592.504 -1592.504 -0.40842468 -0.31237583 -0.61691269 -0.29598551 -1592.504 0 951800 -1592.504 -1592.504 0.17845045 0.22998067 2.487591 -2.1822204 -1592.504 0 951900 -1592.504 -1592.504 0.16902927 0.67550878 -0.46111482 0.29269386 -1592.504 0 952000 -1592.504 -1592.504 0.0018191765 0.0068570348 -0.0026263469 0.0012268416 -1592.504 0 952014 -1592.504 -1592.504 0.0015498998 0.0049060411 -0.0024228853 0.0021665436 -1592.504 0 Loop time of 1.38579 on 1 procs for 666 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 = -1592.4887337 -1592.50399711 -1592.50399711 Force two-norm initial, final = 8.32802 9.93754e-06 Force max component initial, final = 5.43635 5.63638e-06 Final line search alpha, max atom move = 1 5.63638e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0046 | 1.0046 | 1.0046 | 0.0 | 72.50 Neigh | 0.20289 | 0.20289 | 0.20289 | 0.0 | 14.64 Comm | 0.061191 | 0.061191 | 0.061191 | 0.0 | 4.42 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.05 Other | | 0.1162 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 167 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 : 952014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952014 -1591.947 -1591.947 2543.6208 -2776.2801 3859.1401 6548.0024 -1591.947 0 952100 -1591.9729 -1591.9729 -201.85612 186.35127 -637.78035 -154.13928 -1591.9729 0 952200 -1591.9735 -1591.9735 17.175836 27.411701 12.317895 11.797911 -1591.9735 0 952300 -1591.9735 -1591.9735 5.6112166 10.34365 45.981127 -39.491127 -1591.9735 0 952400 -1591.9735 -1591.9735 0.014630911 -2.7891508 1.5718682 1.2611753 -1591.9735 0 952500 -1591.9735 -1591.9735 -1.9647215 -3.2008873 1.2425036 -3.9357808 -1591.9735 0 952600 -1591.9735 -1591.9735 -0.18480766 0.27035206 -0.2453052 -0.57946985 -1591.9735 0 952700 -1591.9735 -1591.9735 -0.07395645 -0.10234586 0.059641314 -0.17916481 -1591.9735 0 952702 -1591.9735 -1591.9735 -0.11901182 -0.086783683 -0.25003181 -0.020219969 -1591.9735 0 Loop time of 1.97706 on 1 procs for 688 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 = -1591.94697656 -1591.97352625 -1591.97352625 Force two-norm initial, final = 9.56118 0.00034716 Force max component initial, final = 7.52087 0.000287202 Final line search alpha, max atom move = 1 0.000287202 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2956 | 1.2956 | 1.2956 | 0.0 | 65.53 Neigh | 0.40863 | 0.40863 | 0.40863 | 0.0 | 20.67 Comm | 0.10253 | 0.10253 | 0.10253 | 0.0 | 5.19 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.021699 | 0.021699 | 0.021699 | 0.0 | 1.10 Other | | 0.1484 | | | 7.51 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: 59715 ave 59715 max 59715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59715 Ave neighs/atom = 514.784 Neighbor list builds = 238 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 : 952702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952702 -1591.3976 -1591.3976 2662.3266 -2304.3178 3336.7725 6954.5252 -1591.3976 0 952800 -1591.4258 -1591.4258 -157.1476 213.82434 -267.73955 -417.5276 -1591.4258 0 952900 -1591.4261 -1591.4261 -2.0840529 -1.8005226 -1.7349088 -2.7167274 -1591.4261 0 953000 -1591.4261 -1591.4261 -6.6578623 -14.223241 -7.5550144 1.8046687 -1591.4261 0 953100 -1591.4261 -1591.4261 -2.7116454 -1.0042085 -3.9104837 -3.2202439 -1591.4261 0 953200 -1591.4261 -1591.4261 -1.0191574 -1.7210357 -1.486766 0.15032966 -1591.4261 0 953281 -1591.4261 -1591.4261 -0.01183708 0.059449321 -0.023124206 -0.071836354 -1591.4261 0 Loop time of 1.95552 on 1 procs for 579 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 = -1591.39755217 -1591.42613056 -1591.42613056 Force two-norm initial, final = 9.5376 0.000133643 Force max component initial, final = 7.98958 8.25238e-05 Final line search alpha, max atom move = 1 8.25238e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2201 | 1.2201 | 1.2201 | 0.0 | 62.39 Neigh | 0.45932 | 0.45932 | 0.45932 | 0.0 | 23.49 Comm | 0.12359 | 0.12359 | 0.12359 | 0.0 | 6.32 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.03 Other | | 0.1517 | | | 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: 59699 ave 59699 max 59699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59699 Ave neighs/atom = 514.647 Neighbor list builds = 229 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 : 953281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953281 -1590.9137 -1590.9137 2261.8223 -1831.6411 2608.5595 6008.5484 -1590.9137 0 953300 -1590.9328 -1590.9328 42.604722 -112.32404 149.92876 90.209448 -1590.9328 0 953400 -1590.9359 -1590.9359 34.75997 48.477673 -62.113941 117.91618 -1590.9359 0 953500 -1590.936 -1590.936 -5.7348569 -1.2153582 9.8435164 -25.832729 -1590.936 0 953600 -1590.936 -1590.936 -0.34022608 6.2085867 -8.3663121 1.1370471 -1590.936 0 953700 -1590.936 -1590.936 1.2909111 4.2107317 5.6879009 -6.0258992 -1590.936 0 953800 -1590.936 -1590.936 0.093105861 0.16802178 0.22413563 -0.11283983 -1590.936 0 953900 -1590.936 -1590.936 -0.020374091 0.16658594 0.025591824 -0.25330004 -1590.936 0 954000 -1590.936 -1590.936 0.70433073 0.8331229 0.43405749 0.84581182 -1590.936 0 954100 -1590.936 -1590.936 0.0052581149 0.0025537981 0.0058590786 0.007361468 -1590.936 0 954200 -1590.936 -1590.936 0.0026821674 -0.0010881558 0.00499203 0.004142628 -1590.936 0 954300 -1590.936 -1590.936 1.5817605e-05 6.1710983e-05 2.5955722e-05 -4.021389e-05 -1590.936 0 954400 -1590.936 -1590.936 -1.2921063e-07 -2.2505153e-07 -1.6574869e-07 3.1683292e-09 -1590.936 0 954452 -1590.936 -1590.936 -3.6089676e-08 -2.9151815e-08 -8.4843319e-08 5.7261075e-09 -1590.936 0 Loop time of 2.3019 on 1 procs for 1171 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 = -1590.91367636 -1590.93599966 -1590.93599966 Force two-norm initial, final = 8.08684 1.37072e-10 Force max component initial, final = 6.90448 9.75086e-11 Final line search alpha, max atom move = 1 9.75086e-11 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7079 | 1.7079 | 1.7079 | 0.0 | 74.19 Neigh | 0.28767 | 0.28767 | 0.28767 | 0.0 | 12.50 Comm | 0.084639 | 0.084639 | 0.084639 | 0.0 | 3.68 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.01 Modify | 0.0013885 | 0.0013885 | 0.0013885 | 0.0 | 0.06 Other | | 0.22 | | | 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: 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 = 216 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954452 -1590.532 -1590.532 1796.8973 -1316.0831 1929.4955 4777.2796 -1590.532 0 954500 -1590.5455 -1590.5455 -41.945027 -56.486047 -112.03114 42.682104 -1590.5455 0 954600 -1590.5461 -1590.5461 -1.5655657 -8.1742236 -5.0930376 8.5705642 -1590.5461 0 954700 -1590.5461 -1590.5461 -1.2736218 -1.839866 7.3895179 -9.3705173 -1590.5461 0 954800 -1590.5461 -1590.5461 2.797209 -5.154647 4.7360504 8.8102237 -1590.5461 0 954900 -1590.5461 -1590.5461 -0.086038577 -0.040810234 -0.24816545 0.03085995 -1590.5461 0 955000 -1590.5461 -1590.5461 -0.026024863 -0.013821601 -0.056578311 -0.0076746773 -1590.5461 0 955015 -1590.5461 -1590.5461 0.089048569 -0.024107679 0.22803283 0.063220556 -1590.5461 0 Loop time of 1.11969 on 1 procs for 563 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 = -1590.5319512 -1590.54608173 -1590.54608173 Force two-norm initial, final = 6.32826 0.000290828 Force max component initial, final = 5.49075 0.000262124 Final line search alpha, max atom move = 1 0.000262124 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76771 | 0.76771 | 0.76771 | 0.0 | 68.56 Neigh | 0.21198 | 0.21198 | 0.21198 | 0.0 | 18.93 Comm | 0.043915 | 0.043915 | 0.043915 | 0.0 | 3.92 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.06 Other | | 0.0953 | | | 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: 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 = 186 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 : 955015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955015 -1590.2754 -1590.2754 1270.9985 -794.95169 1303.1864 3304.7609 -1590.2754 0 955100 -1590.2819 -1590.2819 -6.3152663 11.693296 -25.052082 -5.587013 -1590.2819 0 955200 -1590.282 -1590.282 -1.5655837 -4.7385745 -5.0679548 5.1097781 -1590.282 0 955300 -1590.282 -1590.282 0.80914397 4.8494947 -1.9693344 -0.45272836 -1590.282 0 955400 -1590.282 -1590.282 -0.1325425 0.081623779 -0.20571942 -0.27353185 -1590.282 0 955500 -1590.282 -1590.282 0.19623644 0.16819474 0.26814934 0.15236524 -1590.282 0 955600 -1590.282 -1590.282 -0.00040616124 0.015546803 -0.091519868 0.074754581 -1590.282 0 955700 -1590.282 -1590.282 -0.0067197558 -0.021126089 0.024937511 -0.02397069 -1590.282 0 955800 -1590.282 -1590.282 -2.7991227e-05 0.00028888893 -1.4679789e-05 -0.00035818282 -1590.282 0 955900 -1590.282 -1590.282 1.2713714e-08 -1.3689094e-07 -6.1210873e-08 2.3624296e-07 -1590.282 0 955969 -1590.282 -1590.282 3.561331e-08 2.1163932e-08 3.9757695e-08 4.5918304e-08 -1590.282 0 Loop time of 1.73396 on 1 procs for 954 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 = -1590.27540392 -1590.28202953 -1590.28202953 Force two-norm initial, final = 4.32933 8.54681e-11 Force max component initial, final = 3.79897 5.27843e-11 Final line search alpha, max atom move = 1 5.27843e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3497 | 1.3497 | 1.3497 | 0.0 | 77.84 Neigh | 0.14537 | 0.14537 | 0.14537 | 0.0 | 8.38 Comm | 0.064365 | 0.064365 | 0.064365 | 0.0 | 3.71 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.06 Other | | 0.1732 | | | 9.99 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: 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 = 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 : 955969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955969 -1590.1542 -1590.1542 559.69364 -433.16723 574.41059 1537.8375 -1590.1542 0 956000 -1590.1556 -1590.1556 -22.138247 -29.118909 -14.781949 -22.513883 -1590.1556 0 956100 -1590.1557 -1590.1557 0.24927454 -1.4450671 2.3195297 -0.12663904 -1590.1557 0 956200 -1590.1557 -1590.1557 1.1467445 1.0896056 1.4482826 0.90234525 -1590.1557 0 956300 -1590.1557 -1590.1557 -0.12978188 -0.18351499 -0.24877032 0.042939684 -1590.1557 0 956400 -1590.1557 -1590.1557 -0.079590279 -0.076521362 -0.12911442 -0.033135055 -1590.1557 0 956500 -1590.1557 -1590.1557 -0.015918988 -0.0042698828 -0.054363941 0.010876859 -1590.1557 0 956576 -1590.1557 -1590.1557 -0.009410271 -0.016656751 -0.015016582 0.0034425204 -1590.1557 0 Loop time of 1.15302 on 1 procs for 607 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 = -1590.15418347 -1590.1556945 -1590.1556945 Force two-norm initial, final = 2.02264 7.9712e-05 Force max component initial, final = 1.76803 1.91514e-05 Final line search alpha, max atom move = 1 1.91514e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86969 | 0.86969 | 0.86969 | 0.0 | 75.43 Neigh | 0.12837 | 0.12837 | 0.12837 | 0.0 | 11.13 Comm | 0.042791 | 0.042791 | 0.042791 | 0.0 | 3.71 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.06 Other | | 0.1113 | | | 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: 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 = 112 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 : 956576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956576 -1590.171 -1590.171 -82.02574 -2.8221399 -68.714768 -174.54031 -1590.171 0 956600 -1590.171 -1590.171 -14.502592 -18.260412 -17.607461 -7.6399032 -1590.171 0 956700 -1590.171 -1590.171 -1.0746737 -1.4739957 -0.61395567 -1.1360696 -1590.171 0 956749 -1590.171 -1590.171 0.074181922 0.21208644 0.20202867 -0.19156934 -1590.171 0 Loop time of 0.307266 on 1 procs for 173 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 = -1590.17095788 -1590.17097429 -1590.17097429 Force two-norm initial, final = 0.221853 0.000608506 Force max component initial, final = 0.200677 0.000243844 Final line search alpha, max atom move = 1 0.000243844 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23352 | 0.23352 | 0.23352 | 0.0 | 76.00 Neigh | 0.032404 | 0.032404 | 0.032404 | 0.0 | 10.55 Comm | 0.011554 | 0.011554 | 0.011554 | 0.0 | 3.76 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.06 Other | | 0.02954 | | | 9.61 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: 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 = 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 : 956749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956749 -1590.3251 -1590.3251 -717.59423 420.31676 -698.40194 -1874.6975 -1590.3251 0 956800 -1590.3272 -1590.3272 66.078751 -25.373311 75.709896 147.89967 -1590.3272 0 956900 -1590.3273 -1590.3273 -10.811933 -3.3930946 -33.993471 4.9507671 -1590.3273 0 957000 -1590.3273 -1590.3273 -0.54290007 -1.1850979 0.13229447 -0.57589683 -1590.3273 0 957100 -1590.3273 -1590.3273 0.51947795 -0.049678293 1.6800234 -0.071911208 -1590.3273 0 957200 -1590.3273 -1590.3273 0.25199744 0.18642317 0.63412496 -0.064555808 -1590.3273 0 957300 -1590.3273 -1590.3273 0.16355642 0.19345769 -0.0021469265 0.29935848 -1590.3273 0 957400 -1590.3273 -1590.3273 -0.20051165 -0.24893992 -0.12587803 -0.226717 -1590.3273 0 957500 -1590.3273 -1590.3273 0.06409397 0.12508776 0.074321817 -0.007127673 -1590.3273 0 957600 -1590.3273 -1590.3273 -0.065078594 -0.083387926 -0.059200341 -0.052647516 -1590.3273 0 957700 -1590.3273 -1590.3273 -0.0058690956 -0.014700143 0.0034513231 -0.0063584665 -1590.3273 0 957800 -1590.3273 -1590.3273 -0.00014088528 -0.0014870547 0.0011046013 -4.0202394e-05 -1590.3273 0 957900 -1590.3273 -1590.3273 -1.244973e-05 -1.0006038e-05 -1.2687149e-05 -1.4656003e-05 -1590.3273 0 957929 -1590.3273 -1590.3273 2.2512692e-08 -1.2095232e-07 4.0699228e-08 1.4779117e-07 -1590.3273 0 Loop time of 2.08971 on 1 procs for 1180 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 = -1590.32513903 -1590.3273183 -1590.3273183 Force two-norm initial, final = 2.43035 7.82215e-10 Force max component initial, final = 2.15541 1.75151e-10 Final line search alpha, max atom move = 1 1.75151e-10 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6198 | 1.6198 | 1.6198 | 0.0 | 77.51 Neigh | 0.18962 | 0.18962 | 0.18962 | 0.0 | 9.07 Comm | 0.077916 | 0.077916 | 0.077916 | 0.0 | 3.73 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.0012534 | 0.0012534 | 0.0012534 | 0.0 | 0.06 Other | | 0.2008 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 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 : 957929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957929 -1590.6122 -1590.6122 -1277.9438 901.68191 -1312.4038 -3423.1096 -1590.6122 0 958000 -1590.6196 -1590.6196 -193.22522 -238.01662 -220.09311 -121.56592 -1590.6196 0 958100 -1590.6198 -1590.6198 -9.46187 -10.823425 -8.5418503 -9.020335 -1590.6198 0 958200 -1590.6198 -1590.6198 0.44246787 -0.054752473 -0.21490968 1.5970658 -1590.6198 0 958300 -1590.6198 -1590.6198 -0.0088656205 0.20462923 -0.034259611 -0.19696648 -1590.6198 0 958400 -1590.6198 -1590.6198 0.0095452078 0.034062571 -0.028258296 0.022831348 -1590.6198 0 958500 -1590.6198 -1590.6198 -0.0030447237 -0.017516758 0.013573565 -0.0051909782 -1590.6198 0 958600 -1590.6198 -1590.6198 0.00012924832 0.0029548262 -0.0020429779 -0.00052410331 -1590.6198 0 958700 -1590.6198 -1590.6198 1.8427491e-05 1.8461406e-05 1.6700522e-05 2.0120546e-05 -1590.6198 0 958781 -1590.6198 -1590.6198 1.1566895e-08 -8.9832018e-07 -8.8004964e-07 1.8130705e-06 -1590.6198 0 Loop time of 1.54918 on 1 procs for 852 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 = -1590.61223519 -1590.6197771 -1590.6197771 Force two-norm initial, final = 4.48914 2.54819e-09 Force max component initial, final = 3.9354 2.08445e-09 Final line search alpha, max atom move = 1 2.08445e-09 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1904 | 1.1904 | 1.1904 | 0.0 | 76.84 Neigh | 0.15018 | 0.15018 | 0.15018 | 0.0 | 9.69 Comm | 0.06279 | 0.06279 | 0.06279 | 0.0 | 4.05 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.06 Other | | 0.1446 | | | 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: 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 = 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 : 958781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958781 -1591.0202 -1591.0202 -1750.7936 1357.8159 -1899.0128 -4711.184 -1591.0202 0 958800 -1591.033 -1591.033 -570.64231 -541.42057 -1184.7758 14.269422 -1591.033 0 958900 -1591.035 -1591.035 103.99276 148.10803 8.6434721 155.22677 -1591.035 0 959000 -1591.0351 -1591.0351 1.5667261 -2.2326351 0.85736832 6.0754451 -1591.0351 0 959100 -1591.0351 -1591.0351 -0.89243471 -4.6981365 -2.0883069 4.1091393 -1591.0351 0 959200 -1591.0351 -1591.0351 -2.257487 -5.6275393 -8.0361486 6.8912269 -1591.0351 0 959300 -1591.0351 -1591.0351 0.033914803 -0.078482521 0.056899984 0.12332695 -1591.0351 0 959400 -1591.0351 -1591.0351 0.013773193 0.0022628432 0.022663602 0.016393134 -1591.0351 0 959500 -1591.0351 -1591.0351 6.212664e-05 0.00027395081 0.0002397861 -0.00032735698 -1591.0351 0 959600 -1591.0351 -1591.0351 -9.8593961e-07 -1.9907959e-06 -4.4628085e-07 -5.2074211e-07 -1591.0351 0 959626 -1591.0351 -1591.0351 -1.7896769e-08 1.9145576e-08 -5.9628312e-08 -1.3207571e-08 -1591.0351 0 Loop time of 1.63358 on 1 procs for 845 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 = -1591.02020545 -1591.0350941 -1591.0350941 Force two-norm initial, final = 6.25406 1.39041e-10 Force max component initial, final = 5.41555 6.85339e-11 Final line search alpha, max atom move = 1 6.85339e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1866 | 1.1866 | 1.1866 | 0.0 | 72.64 Neigh | 0.22872 | 0.22872 | 0.22872 | 0.0 | 14.00 Comm | 0.063323 | 0.063323 | 0.063323 | 0.0 | 3.88 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.06 Other | | 0.1537 | | | 9.41 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: 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 = 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 : 959626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959626 -1591.5224 -1591.5224 -2147.6878 1759.4535 -2483.2275 -5719.2894 -1591.5224 0 959700 -1591.5444 -1591.5444 -140.045 -124.9142 -281.0708 -14.149988 -1591.5444 0 959800 -1591.5448 -1591.5448 -5.5385582 -8.955653 -3.1385949 -4.5214268 -1591.5448 0 959900 -1591.5448 -1591.5448 -3.1399638 -11.010353 1.2197968 0.37066534 -1591.5448 0 960000 -1591.5448 -1591.5448 1.4714205 2.3541664 4.3445021 -2.2844071 -1591.5448 0 960100 -1591.5448 -1591.5448 0.15367763 0.45538258 -1.073146 1.0787964 -1591.5448 0 960200 -1591.5448 -1591.5448 0.023699303 -0.17202715 0.50561026 -0.26248519 -1591.5448 0 960300 -1591.5448 -1591.5448 0.14782255 0.23780208 0.030129748 0.17553583 -1591.5448 0 960400 -1591.5448 -1591.5448 -0.013072844 -0.058871782 0.0090599217 0.010593327 -1591.5448 0 960500 -1591.5448 -1591.5448 -0.0012705141 -0.00052998585 -0.0013971207 -0.0018844357 -1591.5448 0 960600 -1591.5448 -1591.5448 -0.0014136826 -0.00090761783 -0.0010568687 -0.0022765613 -1591.5448 0 960700 -1591.5448 -1591.5448 -5.5467263e-05 -4.0431009e-05 -4.2387968e-05 -8.3582812e-05 -1591.5448 0 960800 -1591.5448 -1591.5448 -4.3171164e-07 -5.6973577e-07 -5.4851679e-07 -1.7688237e-07 -1591.5448 0 960862 -1591.5448 -1591.5448 -3.1741018e-08 2.1470688e-08 -1.0410847e-07 -1.2585269e-08 -1591.5448 0 Loop time of 2.24627 on 1 procs for 1236 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 = -1591.52241433 -1591.54477214 -1591.54477214 Force two-norm initial, final = 7.69928 1.27844e-10 Force max component initial, final = 6.57322 1.19635e-10 Final line search alpha, max atom move = 1 1.19635e-10 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7362 | 1.7362 | 1.7362 | 0.0 | 77.29 Neigh | 0.20352 | 0.20352 | 0.20352 | 0.0 | 9.06 Comm | 0.084306 | 0.084306 | 0.084306 | 0.0 | 3.75 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.02 Modify | 0.001394 | 0.001394 | 0.001394 | 0.0 | 0.06 Other | | 0.2205 | | | 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: 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 = 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 : 960862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960862 -1592.0735 -1592.0735 -2402.3168 2200.4016 -3033.9249 -6373.4271 -1592.0735 0 960900 -1592.0985 -1592.0985 -606.46068 -290.83848 -1241.936 -286.60755 -1592.0985 0 961000 -1592.1004 -1592.1004 -13.037286 -58.541146 5.7416336 13.687653 -1592.1004 0 961100 -1592.1005 -1592.1005 0.56080343 19.428109 -22.625447 4.879748 -1592.1005 0 961200 -1592.1005 -1592.1005 3.2430479 1.6746245 4.2267639 3.8277552 -1592.1005 0 961300 -1592.1005 -1592.1005 -0.57453198 0.01758506 -0.64242586 -1.0987551 -1592.1005 0 961400 -1592.1005 -1592.1005 -0.2643032 -0.50526204 -0.11516907 -0.1724785 -1592.1005 0 961500 -1592.1005 -1592.1005 -0.12489835 -0.017973849 -0.21554427 -0.14117694 -1592.1005 0 961600 -1592.1005 -1592.1005 -0.0048560984 0.00068284103 0.0080736006 -0.023324737 -1592.1005 0 961700 -1592.1005 -1592.1005 -0.037252306 -0.047590911 -0.021158441 -0.043007567 -1592.1005 0 961800 -1592.1005 -1592.1005 0.00044194921 0.00011376632 -0.001159699 0.0023717803 -1592.1005 0 961871 -1592.1005 -1592.1005 -8.2158592e-06 -1.1392949e-05 3.3462681e-05 -4.671731e-05 -1592.1005 0 Loop time of 1.9036 on 1 procs for 1009 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 = -1592.07351053 -1592.10045501 -1592.10045501 Force two-norm initial, final = 8.75824 1.63572e-07 Force max component initial, final = 7.32346 5.36841e-08 Final line search alpha, max atom move = 1 5.36841e-08 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.416 | 1.416 | 1.416 | 0.0 | 74.39 Neigh | 0.23277 | 0.23277 | 0.23277 | 0.0 | 12.23 Comm | 0.072252 | 0.072252 | 0.072252 | 0.0 | 3.80 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0011835 | 0.0011835 | 0.0011835 | 0.0 | 0.06 Other | | 0.1811 | | | 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: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 190 Dangerous builds = 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 : 961871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961871 -1592.597 -1592.597 -2161.6611 2746.4841 -3498.9245 -5732.543 -1592.597 0 961900 -1592.6184 -1592.6184 -294.09456 -233.24722 -634.58409 -14.452376 -1592.6184 0 962000 -1592.6204 -1592.6204 -9.9595246 -27.396481 -31.683849 29.201757 -1592.6204 0 962100 -1592.6204 -1592.6204 -19.863731 -40.686092 -8.7895947 -10.115508 -1592.6204 0 962200 -1592.6204 -1592.6204 2.1569612 -0.69140331 5.5355458 1.6267411 -1592.6204 0 962300 -1592.6204 -1592.6204 0.020840431 -0.017980134 0.024064595 0.056436832 -1592.6204 0 962315 -1592.6204 -1592.6204 -0.030938477 -0.014556053 -0.060291307 -0.017968071 -1592.6204 0 Loop time of 1.03609 on 1 procs for 444 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 = -1592.59696694 -1592.62040541 -1592.62040541 Force two-norm initial, final = 8.56978 8.85822e-05 Force max component initial, final = 6.5855 6.92587e-05 Final line search alpha, max atom move = 1 6.92587e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65774 | 0.65774 | 0.65774 | 0.0 | 63.48 Neigh | 0.23514 | 0.23514 | 0.23514 | 0.0 | 22.69 Comm | 0.041117 | 0.041117 | 0.041117 | 0.0 | 3.97 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.05 Other | | 0.1014 | | | 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: 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 = 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 : 962315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962315 -1592.9715 -1592.9715 -1516.9591 3277.859 -3798.7291 -4030.0073 -1592.9715 0 962400 -1592.9836 -1592.9836 50.683882 -407.34253 297.45202 261.94216 -1592.9836 0 962500 -1592.9837 -1592.9837 -3.9870795 2.3871181 -26.951056 12.602699 -1592.9837 0 962600 -1592.9838 -1592.9838 5.4053783 -3.664657 4.4927511 15.388041 -1592.9838 0 962700 -1592.9838 -1592.9838 -0.7976375 -0.32571349 -1.2107929 -0.85640607 -1592.9838 0 962800 -1592.9838 -1592.9838 -0.0180779 -0.13951306 0.23978503 -0.15450566 -1592.9838 0 962900 -1592.9838 -1592.9838 -3.3936117e-05 0.00011995311 -5.3991223e-05 -0.00016777024 -1592.9838 0 963000 -1592.9838 -1592.9838 -4.8701797e-07 -3.1643331e-07 -4.6599994e-06 3.5153788e-06 -1592.9838 0 963100 -1592.9838 -1592.9838 -6.1147681e-07 -2.5704403e-07 -1.0668886e-06 -5.1049779e-07 -1592.9838 0 963200 -1592.9838 -1592.9838 1.4723836e-07 1.1895866e-07 1.7453809e-07 1.4821834e-07 -1592.9838 0 963239 -1592.9838 -1592.9838 -2.968707e-08 -3.7282001e-08 -2.1199353e-08 -3.0579856e-08 -1592.9838 0 Loop time of 1.75292 on 1 procs for 924 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 = -1592.97154788 -1592.98375194 -1592.98375194 Force two-norm initial, final = 7.52459 1.71893e-10 Force max component initial, final = 4.62869 4.28032e-11 Final line search alpha, max atom move = 1 4.28032e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3036 | 1.3036 | 1.3036 | 0.0 | 74.37 Neigh | 0.21941 | 0.21941 | 0.21941 | 0.0 | 12.52 Comm | 0.066561 | 0.066561 | 0.066561 | 0.0 | 3.80 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.06 Other | | 0.1621 | | | 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: 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 : 963239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963239 -1593.0459 -1593.0459 -260.74531 3766.5023 -3826.3329 -722.40532 -1593.0459 0 963300 -1593.0474 -1593.0474 -16.272478 -26.324471 31.027648 -53.520611 -1593.0474 0 963400 -1593.0474 -1593.0474 0.76441406 0.84651238 0.51594064 0.93078915 -1593.0474 0 963500 -1593.0474 -1593.0474 0.19981074 -0.40588835 2.1779167 -1.1725961 -1593.0474 0 963600 -1593.0474 -1593.0474 0.10917098 0.10004055 0.10556583 0.12190657 -1593.0474 0 963700 -1593.0474 -1593.0474 -0.0044476287 0.0055789364 -0.024375592 0.0054537693 -1593.0474 0 963800 -1593.0474 -1593.0474 0.0013158918 0.0057277727 -0.00097638395 -0.00080371319 -1593.0474 0 963896 -1593.0474 -1593.0474 9.444067e-06 8.8295846e-06 4.5617888e-06 1.4940828e-05 -1593.0474 0 Loop time of 1.2455 on 1 procs for 657 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 = -1593.04589617 -1593.04741881 -1593.04741881 Force two-norm initial, final = 6.22659 3.37012e-08 Force max component initial, final = 4.39414 1.71581e-08 Final line search alpha, max atom move = 1 1.71581e-08 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98061 | 0.98061 | 0.98061 | 0.0 | 78.73 Neigh | 0.092105 | 0.092105 | 0.092105 | 0.0 | 7.40 Comm | 0.045701 | 0.045701 | 0.045701 | 0.0 | 3.67 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.06 Other | | 0.1261 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 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 : 963896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963896 -1592.6858 -1592.6858 1540.5633 4008.3447 -3516.7549 4130.1002 -1592.6858 0 963900 -1592.6914 -1592.6914 -6141.1298 -5533.2201 -8972.3729 -3917.7964 -1592.6914 0 964000 -1592.6976 -1592.6976 -11.315706 -4.5143612 -20.005939 -9.4268161 -1592.6976 0 964100 -1592.6978 -1592.6978 -9.1902064 -20.547534 -17.649722 10.626636 -1592.6978 0 964200 -1592.6978 -1592.6978 0.71536693 -0.17822177 -0.20710657 2.5314291 -1592.6978 0 964300 -1592.6978 -1592.6978 -2.3456475 -2.9571237 -2.7672689 -1.3125499 -1592.6978 0 964400 -1592.6978 -1592.6978 0.18842408 0.32362161 -0.35539592 0.59704655 -1592.6978 0 964500 -1592.6978 -1592.6978 0.030246888 0.076594018 -0.035124378 0.049271024 -1592.6978 0 964600 -1592.6978 -1592.6978 -0.0019574597 0.0066417579 -0.029341026 0.016826889 -1592.6978 0 964660 -1592.6978 -1592.6978 -0.0041989632 -0.0045341008 -0.0040096798 -0.0040531088 -1592.6978 0 Loop time of 1.53041 on 1 procs for 764 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 = -1592.68576946 -1592.69775974 -1592.69775974 Force two-norm initial, final = 7.88041 1.07408e-05 Force max component initial, final = 4.74287 5.20638e-06 Final line search alpha, max atom move = 1 5.20638e-06 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0694 | 1.0694 | 1.0694 | 0.0 | 69.88 Neigh | 0.26367 | 0.26367 | 0.26367 | 0.0 | 17.23 Comm | 0.059641 | 0.059641 | 0.059641 | 0.0 | 3.90 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.06 Other | | 0.1366 | | | 8.92 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: 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 = 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 : 964660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964660 -1591.8583 -1591.8583 3577.5645 3879.7883 -2884.982 9737.8874 -1591.8583 0 964700 -1591.9124 -1591.9124 -2065.0528 -434.96304 -2741.795 -3018.4004 -1591.9124 0 964800 -1591.9163 -1591.9163 52.370242 45.64281 -111.36435 222.83226 -1591.9163 0 964900 -1591.9164 -1591.9164 -3.5170002 -5.9116123 1.3340283 -5.9734166 -1591.9164 0 965000 -1591.9164 -1591.9164 -1.8280254 -0.43520916 -2.5813874 -2.4674795 -1591.9164 0 965100 -1591.9164 -1591.9164 -0.48099923 -4.1571723 0.092190963 2.6219836 -1591.9164 0 965200 -1591.9164 -1591.9164 0.7072319 0.81823644 -0.12378995 1.4272492 -1591.9164 0 965300 -1591.9164 -1591.9164 0.020998028 -0.0071578548 0.01514867 0.055003268 -1591.9164 0 965400 -1591.9164 -1591.9164 0.0062498093 -0.0010270493 0.010499916 0.0092765609 -1591.9164 0 965500 -1591.9164 -1591.9164 2.5012223e-06 -2.1653715e-05 1.5398273e-05 1.3759109e-05 -1591.9164 0 965532 -1591.9164 -1591.9164 1.2589279e-05 3.5299964e-05 -2.9771545e-06 5.4450261e-06 -1591.9164 0 Loop time of 1.92289 on 1 procs for 872 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 = -1591.85832697 -1591.91637954 -1591.91637954 Force two-norm initial, final = 12.9437 4.15087e-08 Force max component initial, final = 11.1842 4.05508e-08 Final line search alpha, max atom move = 1 4.05508e-08 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3443 | 1.3443 | 1.3443 | 0.0 | 69.91 Neigh | 0.31708 | 0.31708 | 0.31708 | 0.0 | 16.49 Comm | 0.062795 | 0.062795 | 0.062795 | 0.0 | 3.27 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.05 Other | | 0.1976 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 244 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 : 965532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965532 -1590.6727 -1590.6727 5354.7609 3306.1878 -2105.8783 14863.973 -1590.6727 0 965600 -1590.7943 -1590.7943 -15.206872 35.686843 67.129737 -148.4372 -1590.7943 0 965700 -1590.797 -1590.797 -8.9217326 13.345298 34.719677 -74.830172 -1590.797 0 965800 -1590.7971 -1590.7971 61.987277 68.879222 75.323717 41.758891 -1590.7971 0 965900 -1590.7971 -1590.7971 13.707859 11.694841 13.272107 16.156627 -1590.7971 0 966000 -1590.7971 -1590.7971 0.29500175 0.23749503 0.34987768 0.29763253 -1590.7971 0 966100 -1590.7971 -1590.7971 0.52088827 0.51474967 0.41071153 0.63720362 -1590.7971 0 966191 -1590.7971 -1590.7971 -0.0057535421 -0.03536224 0.027577288 -0.0094756744 -1590.7971 0 Loop time of 1.44399 on 1 procs for 659 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 = -1590.67267319 -1590.7970781 -1590.7970781 Force two-norm initial, final = 18.3867 5.28031e-05 Force max component initial, final = 17.0768 4.06459e-05 Final line search alpha, max atom move = 1 4.06459e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92795 | 0.92795 | 0.92795 | 0.0 | 64.26 Neigh | 0.29492 | 0.29492 | 0.29492 | 0.0 | 20.42 Comm | 0.08767 | 0.08767 | 0.08767 | 0.0 | 6.07 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.05 Other | | 0.1326 | | | 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: 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 = 250 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966191 -1589.315 -1589.315 6404.6924 2404.1588 -1397.324 18207.242 -1589.315 0 966200 -1589.4489 -1589.4489 -3882.3552 -13418.469 4524.2398 -2752.8367 -1589.4489 0 966300 -1589.491 -1589.491 -2.1701709 -27.939006 33.601726 -12.173232 -1589.491 0 966400 -1589.4921 -1589.4921 12.189252 14.311571 61.078316 -38.822132 -1589.4921 0 966500 -1589.4921 -1589.4921 9.3082059 -16.485132 9.0277709 35.381979 -1589.4921 0 966600 -1589.4921 -1589.4921 9.0500794 -0.097438342 14.969941 12.277735 -1589.4921 0 966700 -1589.4921 -1589.4921 -2.7701657 -2.4351326 -1.2970472 -4.5783172 -1589.4921 0 966800 -1589.4921 -1589.4921 -0.21657711 1.4689464 -0.54767338 -1.5710043 -1589.4921 0 966900 -1589.4921 -1589.4921 -0.077862081 -0.14468308 -0.015059116 -0.073844049 -1589.4921 0 967000 -1589.4921 -1589.4921 0.00060560341 -0.0019113179 0.0032152443 0.00051288379 -1589.4921 0 967100 -1589.4921 -1589.4921 1.6589413e-05 1.9135254e-05 -2.7011289e-05 5.7644273e-05 -1589.4921 0 967163 -1589.4921 -1589.4921 -1.7132464e-07 -1.0969204e-08 2.6222451e-09 -5.0562696e-07 -1589.4921 0 Loop time of 1.95023 on 1 procs for 972 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 = -1589.31496283 -1589.49211774 -1589.49211774 Force two-norm initial, final = 22.0551 8.74985e-10 Force max component initial, final = 20.9275 5.81102e-10 Final line search alpha, max atom move = 1 5.81102e-10 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4501 | 1.4501 | 1.4501 | 0.0 | 74.36 Neigh | 0.27563 | 0.27563 | 0.27563 | 0.0 | 14.13 Comm | 0.065135 | 0.065135 | 0.065135 | 0.0 | 3.34 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.05 Other | | 0.1582 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 967163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967163 -1587.9453 -1587.9453 6739.728 1503.105 -842.51564 19558.595 -1587.9453 0 967200 -1588.1308 -1588.1308 -749.96788 -273.9862 -702.48917 -1273.4283 -1588.1308 0 967300 -1588.1425 -1588.1425 -181.71579 -330.68072 6.2508163 -220.71747 -1588.1425 0 967400 -1588.1429 -1588.1429 -12.033599 -17.965247 -7.4072608 -10.728289 -1588.1429 0 967500 -1588.1429 -1588.1429 -24.037036 -12.473507 -21.835493 -37.80211 -1588.1429 0 967600 -1588.1429 -1588.1429 0.68967824 0.67487019 0.41318139 0.98098314 -1588.1429 0 967700 -1588.1429 -1588.1429 0.090581566 0.27972382 -0.11272815 0.10474903 -1588.1429 0 967800 -1588.1429 -1588.1429 0.33898628 0.64211383 0.72367184 -0.34882684 -1588.1429 0 967900 -1588.1429 -1588.1429 0.04388888 0.03857942 0.081217923 0.011869296 -1588.1429 0 968000 -1588.1429 -1588.1429 0.00073416146 -0.003092278 0.00162683 0.0036679324 -1588.1429 0 968100 -1588.1429 -1588.1429 0.00021997944 0.00011394322 0.00029751714 0.00024847797 -1588.1429 0 968200 -1588.1429 -1588.1429 0.00030347928 0.00049819501 0.00023867763 0.00017356521 -1588.1429 0 968300 -1588.1429 -1588.1429 -7.7829595e-08 -1.6268066e-07 -2.4955596e-07 1.7874783e-07 -1588.1429 0 968331 -1588.1429 -1588.1429 2.835352e-07 5.7021689e-07 -4.415478e-08 3.2454348e-07 -1588.1429 0 Loop time of 2.75436 on 1 procs for 1168 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 = -1587.9452643 -1588.14292055 -1588.14292055 Force two-norm initial, final = 23.513 8.60919e-10 Force max component initial, final = 22.4937 6.56279e-10 Final line search alpha, max atom move = 1 6.56279e-10 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1317 | 2.1317 | 2.1317 | 0.0 | 77.39 Neigh | 0.3194 | 0.3194 | 0.3194 | 0.0 | 11.60 Comm | 0.09012 | 0.09012 | 0.09012 | 0.0 | 3.27 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.01 Modify | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.04 Other | | 0.2117 | | | 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: 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 = 279 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968331 -1586.6597 -1586.6597 6456.9058 548.19519 -471.82804 19294.35 -1586.6597 0 968400 -1586.8431 -1586.8431 3.6485938 154.09146 -91.300515 -51.845166 -1586.8431 0 968500 -1586.8485 -1586.8485 0.49823154 -15.435445 9.4028126 7.5273267 -1586.8485 0 968600 -1586.8485 -1586.8485 -2.996605 1.6054996 -1.3453696 -9.2499451 -1586.8485 0 968700 -1586.8486 -1586.8486 -1.8799209 -1.2937951 -4.9767341 0.63076648 -1586.8486 0 968800 -1586.8486 -1586.8486 -2.2242281 -4.0262267 -0.7994552 -1.8470025 -1586.8486 0 968900 -1586.8486 -1586.8486 0.0063779065 -0.13349383 0.040723342 0.11190421 -1586.8486 0 969000 -1586.8486 -1586.8486 0.013987419 0.026568904 0.015026976 0.00036637716 -1586.8486 0 969100 -1586.8486 -1586.8486 1.152666e-05 0.00068610095 -0.00068796423 3.644326e-05 -1586.8486 0 969200 -1586.8486 -1586.8486 -5.0092858e-07 -3.9720504e-07 -3.9675568e-07 -7.0882503e-07 -1586.8486 0 969240 -1586.8486 -1586.8486 2.2085277e-08 3.8314359e-08 6.5161182e-09 2.1425353e-08 -1586.8486 0 Loop time of 2.08393 on 1 procs for 909 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 = -1586.65969872 -1586.84856276 -1586.84856276 Force two-norm initial, final = 23.1186 7.20918e-11 Force max component initial, final = 22.2039 4.41252e-11 Final line search alpha, max atom move = 1 4.41252e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3633 | 1.3633 | 1.3633 | 0.0 | 65.42 Neigh | 0.42808 | 0.42808 | 0.42808 | 0.0 | 20.54 Comm | 0.086968 | 0.086968 | 0.086968 | 0.0 | 4.17 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.05 Other | | 0.2044 | | | 9.81 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: 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 = 285 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969240 -1585.4993 -1585.4993 5994.1683 43.491329 -222.06355 18161.077 -1585.4993 0 969300 -1585.6575 -1585.6575 -397.4243 -455.1289 -736.06187 -1.0821448 -1585.6575 0 969400 -1585.6642 -1585.6642 9.5436666 -7.7807201 35.076051 1.3356693 -1585.6642 0 969500 -1585.6643 -1585.6643 -46.316448 -52.200933 -39.689576 -47.058836 -1585.6643 0 969600 -1585.6643 -1585.6643 -5.359913 7.2238511 -12.2723 -11.03129 -1585.6643 0 969700 -1585.6643 -1585.6643 1.4861173 -0.48005556 3.4258441 1.5125632 -1585.6643 0 969800 -1585.6643 -1585.6643 -0.22599227 -0.82587929 0.41829334 -0.27039086 -1585.6643 0 969900 -1585.6643 -1585.6643 -0.21214042 -0.045452 -0.62026745 0.029298203 -1585.6643 0 970000 -1585.6643 -1585.6643 -0.064656322 0.0032795103 -0.03816821 -0.15908027 -1585.6643 0 970032 -1585.6643 -1585.6643 -0.011743865 -0.028369121 -0.0032986284 -0.0035638442 -1585.6643 0 Loop time of 2.71398 on 1 procs for 792 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 = -1585.49930909 -1585.66429098 -1585.66429098 Force two-norm initial, final = 21.7315 4.69665e-05 Force max component initial, final = 20.9129 3.2691e-05 Final line search alpha, max atom move = 1 3.2691e-05 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6966 | 1.6966 | 1.6966 | 0.0 | 62.51 Neigh | 0.69122 | 0.69122 | 0.69122 | 0.0 | 25.47 Comm | 0.090114 | 0.090114 | 0.090114 | 0.0 | 3.32 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.03 Other | | 0.2348 | | | 8.65 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: 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 = 273 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970032 -1584.4813 -1584.4813 5361.6154 -300.43707 -82.99592 16468.279 -1584.4813 0 970100 -1584.6134 -1584.6134 -148.34109 227.58447 -786.99832 114.39058 -1584.6134 0 970200 -1584.6163 -1584.6163 10.442241 10.777719 11.37938 9.1696253 -1584.6163 0 970300 -1584.6163 -1584.6163 10.891723 17.6107 1.8926311 13.171838 -1584.6163 0 970400 -1584.6163 -1584.6163 -1.2205783 -0.29690519 -0.051270049 -3.3135596 -1584.6163 0 970500 -1584.6163 -1584.6163 -0.3691228 0.51431175 -1.6252915 0.0036113124 -1584.6163 0 970600 -1584.6163 -1584.6163 -0.55992367 0.31485141 -0.61794778 -1.3766747 -1584.6163 0 970700 -1584.6163 -1584.6163 -0.29388605 0.11970554 -0.70368013 -0.29768355 -1584.6163 0 970800 -1584.6163 -1584.6163 0.0579111 -0.37936239 0.21062614 0.34246955 -1584.6163 0 970900 -1584.6163 -1584.6163 -0.00063328748 -0.0005818614 -0.00071103987 -0.00060696116 -1584.6163 0 971000 -1584.6163 -1584.6163 1.6259522e-08 2.4484221e-06 1.0990745e-06 -3.498718e-06 -1584.6163 0 971069 -1584.6163 -1584.6163 4.9341094e-08 1.6243423e-07 -2.9775943e-07 2.8334848e-07 -1584.6163 0 Loop time of 2.42534 on 1 procs for 1037 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 = -1584.48128976 -1584.61630871 -1584.61630871 Force two-norm initial, final = 19.693 5.96524e-10 Force max component initial, final = 18.9752 3.43262e-10 Final line search alpha, max atom move = 1 3.43262e-10 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7426 | 1.7426 | 1.7426 | 0.0 | 71.85 Neigh | 0.33611 | 0.33611 | 0.33611 | 0.0 | 13.86 Comm | 0.084303 | 0.084303 | 0.084303 | 0.0 | 3.48 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.001343 | 0.001343 | 0.001343 | 0.0 | 0.06 Other | | 0.2607 | | | 10.75 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: 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 = 222 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 : 971069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971069 -1584.5767 -1584.5767 181.14373 43.079386 -66.925387 567.2772 -1584.5767 0 971100 -1584.5768 -1584.5768 -57.158918 -127.96999 35.660012 -79.166772 -1584.5768 0 971200 -1584.5769 -1584.5769 2.6785151 12.978867 -11.234382 6.2910606 -1584.5769 0 971300 -1584.5769 -1584.5769 -0.020124295 -0.0091520426 -0.04291841 -0.0083024331 -1584.5769 0 971400 -1584.5769 -1584.5769 0.0059246518 -0.04439321 0.04164453 0.020522636 -1584.5769 0 971500 -1584.5769 -1584.5769 0.00028609134 0.00035515588 0.00027171725 0.00023140089 -1584.5769 0 971600 -1584.5769 -1584.5769 1.4528335e-06 -5.9526106e-06 8.8086192e-06 1.5024918e-06 -1584.5769 0 971677 -1584.5769 -1584.5769 4.4166463e-08 6.2778876e-08 1.7716734e-08 5.2003779e-08 -1584.5769 0 Loop time of 1.64694 on 1 procs for 608 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 = -1584.57667033 -1584.57685358 -1584.57685358 Force two-norm initial, final = 0.684213 1.77048e-10 Force max component initial, final = 0.654008 7.23786e-11 Final line search alpha, max atom move = 1 7.23786e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1955 | 1.1955 | 1.1955 | 0.0 | 72.59 Neigh | 0.20534 | 0.20534 | 0.20534 | 0.0 | 12.47 Comm | 0.076215 | 0.076215 | 0.076215 | 0.0 | 4.63 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.04 Other | | 0.169 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59571 ave 59571 max 59571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59571 Ave neighs/atom = 513.543 Neighbor list builds = 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 : 971677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971677 -1583.5693 -1583.5693 4648.2772 -511.6065 -27.914495 14484.353 -1583.5693 0 971700 -1583.6629 -1583.6629 -377.93377 -311.25846 -324.88458 -497.65827 -1583.6629 0 971800 -1583.6717 -1583.6717 -595.73497 -472.2831 -1010.5435 -304.37826 -1583.6717 0 971900 -1583.6735 -1583.6735 22.434991 33.532908 29.828758 3.943306 -1583.6735 0 972000 -1583.6736 -1583.6736 -4.5014875 -13.750058 14.077568 -13.831972 -1583.6736 0 972100 -1583.6736 -1583.6736 -0.15754074 -0.13484625 -1.6142215 1.2764455 -1583.6736 0 972200 -1583.6736 -1583.6736 -0.057739206 -0.19695361 -0.17011354 0.19384954 -1583.6736 0 972300 -1583.6736 -1583.6736 -0.016580729 -0.03344503 -0.046819278 0.030522121 -1583.6736 0 972398 -1583.6736 -1583.6736 0.00015728354 -0.00037145826 0.00066671266 0.00017659623 -1583.6736 0 Loop time of 1.64698 on 1 procs for 721 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 = -1583.56930309 -1583.67355767 -1583.67355767 Force two-norm initial, final = 17.317 1.26802e-06 Force max component initial, final = 16.6992 7.69016e-07 Final line search alpha, max atom move = 1 7.69016e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.121 | 1.121 | 1.121 | 0.0 | 68.06 Neigh | 0.2951 | 0.2951 | 0.2951 | 0.0 | 17.92 Comm | 0.081949 | 0.081949 | 0.081949 | 0.0 | 4.98 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.05 Other | | 0.1479 | | | 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: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 220 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972398 -1582.8356 -1582.8356 3899.2751 -660.35474 44.475931 12313.704 -1582.8356 0 972400 -1582.8409 -1582.8409 311.89434 1409.64 1349.4195 -1823.3765 -1582.8409 0 972500 -1582.9115 -1582.9115 437.50634 305.3987 611.29068 395.82963 -1582.9115 0 972600 -1582.9118 -1582.9118 -7.3633737 -2.6803514 -6.2279652 -13.181804 -1582.9118 0 972700 -1582.9119 -1582.9119 6.926281 2.3977808 4.6351749 13.745887 -1582.9119 0 972800 -1582.9119 -1582.9119 -1.3339482 -1.913973 -2.8825931 0.79472137 -1582.9119 0 972900 -1582.9119 -1582.9119 -0.75751223 -0.29200547 -1.0190938 -0.96143743 -1582.9119 0 973000 -1582.9119 -1582.9119 -0.14505735 -0.33901249 -0.3472145 0.25105494 -1582.9119 0 973100 -1582.9119 -1582.9119 0.0099487477 0.01916925 0.0092707246 0.0014062682 -1582.9119 0 973200 -1582.9119 -1582.9119 5.1601889e-06 9.7630751e-06 -2.8483575e-06 8.5658489e-06 -1582.9119 0 973300 -1582.9119 -1582.9119 2.0823117e-08 -9.9248719e-08 -6.1228658e-08 2.2294673e-07 -1582.9119 0 973322 -1582.9119 -1582.9119 4.7994864e-08 -1.9320088e-07 -1.2172285e-07 4.5890832e-07 -1582.9119 0 Loop time of 2.33575 on 1 procs for 924 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 = -1582.83556631 -1582.91185575 -1582.91185575 Force two-norm initial, final = 14.7307 6.29922e-10 Force max component initial, final = 14.204 5.29356e-10 Final line search alpha, max atom move = 1 5.29356e-10 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6039 | 1.6039 | 1.6039 | 0.0 | 68.67 Neigh | 0.45317 | 0.45317 | 0.45317 | 0.0 | 19.40 Comm | 0.076983 | 0.076983 | 0.076983 | 0.0 | 3.30 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.016601 | 0.016601 | 0.016601 | 0.0 | 0.71 Other | | 0.1848 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 254 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973322 -1582.2318 -1582.2318 3191.0073 -664.3165 33.394106 10203.944 -1582.2318 0 973400 -1582.2837 -1582.2837 15.258955 58.322173 -48.658204 36.112897 -1582.2837 0 973500 -1582.2848 -1582.2848 -18.937188 -16.512039 3.5493241 -43.848848 -1582.2848 0 973600 -1582.2848 -1582.2848 1.3412458 -0.52042532 1.1576514 3.3865113 -1582.2848 0 973700 -1582.2848 -1582.2848 -0.9082702 -2.3511393 -2.618899 2.2452276 -1582.2848 0 973800 -1582.2848 -1582.2848 0.81026694 0.38673618 0.83813345 1.2059312 -1582.2848 0 973900 -1582.2848 -1582.2848 -0.46553328 -0.2814965 -0.83562886 -0.27947449 -1582.2848 0 974000 -1582.2848 -1582.2848 -0.29859293 0.38929314 -0.17859841 -1.1064735 -1582.2848 0 974100 -1582.2848 -1582.2848 0.0028170293 0.032963813 0.0084489405 -0.032961666 -1582.2848 0 974200 -1582.2848 -1582.2848 0.0012076553 -0.00099165784 0.0051364964 -0.00052187276 -1582.2848 0 974236 -1582.2848 -1582.2848 0.001004267 0.0020934955 0.0072342174 -0.006314912 -1582.2848 0 Loop time of 2.20579 on 1 procs for 914 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 = -1582.23184914 -1582.2848017 -1582.2848017 Force two-norm initial, final = 12.2109 1.14077e-05 Force max component initial, final = 11.7756 8.35134e-06 Final line search alpha, max atom move = 1 8.35134e-06 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6134 | 1.6134 | 1.6134 | 0.0 | 73.14 Neigh | 0.27863 | 0.27863 | 0.27863 | 0.0 | 12.63 Comm | 0.083815 | 0.083815 | 0.083815 | 0.0 | 3.80 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.04 Other | | 0.2289 | | | 10.38 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: 59444 ave 59444 max 59444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59444 Ave neighs/atom = 512.448 Neighbor list builds = 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 : 974236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974236 -1581.7516 -1581.7516 2473.3361 -705.80854 5.9101089 8119.9066 -1581.7516 0 974300 -1581.7847 -1581.7847 149.62539 263.49884 -2.3523498 187.72967 -1581.7847 0 974400 -1581.7857 -1581.7857 7.8994247 -16.168845 -30.657209 70.524328 -1581.7857 0 974500 -1581.7857 -1581.7857 0.94129396 1.3017606 13.398442 -11.876321 -1581.7857 0 974600 -1581.7857 -1581.7857 -0.077224476 -1.7882963 1.3276147 0.22900819 -1581.7857 0 974700 -1581.7857 -1581.7857 0.033969698 0.079920293 0.087334532 -0.06534573 -1581.7857 0 974800 -1581.7857 -1581.7857 0.0011375651 0.0022995992 -0.00065411129 0.0017672075 -1581.7857 0 974900 -1581.7857 -1581.7857 6.6747733e-05 -6.2212997e-06 2.681071e-05 0.00017965379 -1581.7857 0 975000 -1581.7857 -1581.7857 4.5573044e-07 -1.6823688e-07 1.5778898e-06 -4.2461631e-08 -1581.7857 0 975078 -1581.7857 -1581.7857 -2.9785512e-09 2.2674849e-08 -3.0094581e-08 -1.5159218e-09 -1581.7857 0 Loop time of 1.71855 on 1 procs for 842 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 = -1581.75162643 -1581.7857129 -1581.7857129 Force two-norm initial, final = 9.73154 4.79352e-11 Force max component initial, final = 9.37418 3.47528e-11 Final line search alpha, max atom move = 1 3.47528e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2641 | 1.2641 | 1.2641 | 0.0 | 73.55 Neigh | 0.24878 | 0.24878 | 0.24878 | 0.0 | 14.48 Comm | 0.057188 | 0.057188 | 0.057188 | 0.0 | 3.33 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.05 Other | | 0.1474 | | | 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: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 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 : 975078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975078 -1581.3872 -1581.3872 1906.364 -491.26236 28.27824 6182.0761 -1581.3872 0 975100 -1581.4051 -1581.4051 46.785211 113.69882 -85.611599 112.26841 -1581.4051 0 975200 -1581.407 -1581.407 11.619974 1.5925551 21.908424 11.358941 -1581.407 0 975300 -1581.4072 -1581.4072 1.3956682 2.2548485 2.5439784 -0.61182231 -1581.4072 0 975400 -1581.4072 -1581.4072 -2.3930965 -4.7400428 -0.48401355 -1.9552331 -1581.4072 0 975500 -1581.4072 -1581.4072 -7.4479333 -4.4435674 -4.5525203 -13.347712 -1581.4072 0 975600 -1581.4072 -1581.4072 0.1089528 -0.031784782 0.083368755 0.27527443 -1581.4072 0 975700 -1581.4072 -1581.4072 0.27848343 0.49244622 0.072401949 0.27060213 -1581.4072 0 975800 -1581.4072 -1581.4072 0.10418156 -0.1963231 0.14421395 0.36465382 -1581.4072 0 975900 -1581.4072 -1581.4072 0.0017244934 -0.0013147849 0.0050279495 0.0014603155 -1581.4072 0 976000 -1581.4072 -1581.4072 0.00016494105 -0.00025350459 0.0003700491 0.00037827865 -1581.4072 0 976068 -1581.4072 -1581.4072 4.8714765e-06 3.987056e-06 3.4385449e-06 7.1888287e-06 -1581.4072 0 Loop time of 2.3131 on 1 procs for 990 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 = -1581.38719932 -1581.40716682 -1581.40716682 Force two-norm initial, final = 7.4022 1.08001e-08 Force max component initial, final = 7.1392 8.30187e-09 Final line search alpha, max atom move = 1 8.30187e-09 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7183 | 1.7183 | 1.7183 | 0.0 | 74.29 Neigh | 0.28208 | 0.28208 | 0.28208 | 0.0 | 12.19 Comm | 0.086364 | 0.086364 | 0.086364 | 0.0 | 3.73 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.04 Other | | 0.2251 | | | 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: 59400 ave 59400 max 59400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59400 Ave neighs/atom = 512.069 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 : 976068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976068 -1581.1337 -1581.1337 1283.1848 -393.25916 35.350471 4207.4631 -1581.1337 0 976100 -1581.1427 -1581.1427 93.534915 102.86692 237.39873 -59.660905 -1581.1427 0 976200 -1581.1433 -1581.1433 7.9794287 16.249524 -1.0837446 8.7725064 -1581.1433 0 976300 -1581.1434 -1581.1434 1.1071892 3.6206271 -5.7134879 5.4144283 -1581.1434 0 976400 -1581.1434 -1581.1434 -0.19351728 0.12299591 0.0075216901 -0.71106945 -1581.1434 0 976500 -1581.1434 -1581.1434 -0.23873425 0.79057998 -1.1987915 -0.30799125 -1581.1434 0 976600 -1581.1434 -1581.1434 -0.0075127797 -0.0074936241 -0.0096382213 -0.0054064937 -1581.1434 0 976700 -1581.1434 -1581.1434 -0.0061194491 -0.0055260063 -0.004516884 -0.008315457 -1581.1434 0 976800 -1581.1434 -1581.1434 -0.0017969957 -0.0018716122 -0.0014096671 -0.002109708 -1581.1434 0 976900 -1581.1434 -1581.1434 5.7490517e-05 7.7181579e-05 5.1166856e-05 4.4123114e-05 -1581.1434 0 976965 -1581.1434 -1581.1434 -1.5049161e-08 -1.0502813e-07 -2.7723289e-07 3.3711354e-07 -1581.1434 0 Loop time of 2.5521 on 1 procs for 897 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 = -1581.13372699 -1581.14337834 -1581.14337834 Force two-norm initial, final = 5.04843 5.9642e-10 Force max component initial, final = 4.86004 3.89402e-10 Final line search alpha, max atom move = 1 3.89402e-10 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9393 | 1.9393 | 1.9393 | 0.0 | 75.99 Neigh | 0.32339 | 0.32339 | 0.32339 | 0.0 | 12.67 Comm | 0.084356 | 0.084356 | 0.084356 | 0.0 | 3.31 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.01 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.04 Other | | 0.2039 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59395 ave 59395 max 59395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59395 Ave neighs/atom = 512.026 Neighbor list builds = 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 : 976965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976965 -1580.9883 -1580.9883 720.02829 -261.50271 10.008371 2411.5792 -1580.9883 0 977000 -1580.9913 -1580.9913 18.570245 -15.227042 59.254657 11.683119 -1580.9913 0 977100 -1580.9915 -1580.9915 9.111257 1.3645085 22.199461 3.769802 -1580.9915 0 977200 -1580.9915 -1580.9915 1.9135651 2.5040362 1.6287126 1.6079464 -1580.9915 0 977300 -1580.9915 -1580.9915 -0.80920316 -0.67630264 -2.6192913 0.86798441 -1580.9915 0 977320 -1580.9915 -1580.9915 0.037686019 -0.061749197 0.038342287 0.13646497 -1580.9915 0 Loop time of 0.820981 on 1 procs for 355 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 = -1580.98826164 -1580.99148381 -1580.99148381 Force two-norm initial, final = 2.89767 0.000200628 Force max component initial, final = 2.78609 0.000157658 Final line search alpha, max atom move = 1 0.000157658 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54749 | 0.54749 | 0.54749 | 0.0 | 66.69 Neigh | 0.16755 | 0.16755 | 0.16755 | 0.0 | 20.41 Comm | 0.027536 | 0.027536 | 0.027536 | 0.0 | 3.35 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.05 Other | | 0.07795 | | | 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: 59363 ave 59363 max 59363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59363 Ave neighs/atom = 511.75 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 : 977320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977320 -1580.9472 -1580.9472 259.93878 33.982973 10.607115 735.22626 -1580.9472 0 977400 -1580.9475 -1580.9475 2.8304365 7.2279204 2.1644306 -0.90104148 -1580.9475 0 977500 -1580.9475 -1580.9475 0.57703131 0.63758892 0.72769978 0.36580522 -1580.9475 0 977600 -1580.9475 -1580.9475 0.10237337 0.12247393 0.077285839 0.10736036 -1580.9475 0 977700 -1580.9475 -1580.9475 0.003718018 0.0036134818 0.0038614692 0.003679103 -1580.9475 0 977800 -1580.9475 -1580.9475 3.3677727e-07 -6.3953904e-06 -3.8168355e-06 1.1222558e-05 -1580.9475 0 977898 -1580.9475 -1580.9475 1.8290065e-08 4.4560652e-09 2.1181368e-08 2.9232763e-08 -1580.9475 0 Loop time of 1.29044 on 1 procs for 578 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 = -1580.94717958 -1580.9474649 -1580.9474649 Force two-norm initial, final = 0.876759 6.37187e-11 Force max component initial, final = 0.849486 3.37759e-11 Final line search alpha, max atom move = 1 3.37759e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0264 | 1.0264 | 1.0264 | 0.0 | 79.54 Neigh | 0.085876 | 0.085876 | 0.085876 | 0.0 | 6.65 Comm | 0.036996 | 0.036996 | 0.036996 | 0.0 | 2.87 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.05 Other | | 0.1405 | | | 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: 59376 ave 59376 max 59376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59376 Ave neighs/atom = 511.862 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 : 977898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977898 -1581.0103 -1581.0103 -374.23546 40.176877 -110.21477 -1052.6685 -1581.0103 0 977900 -1581.0104 -1581.0104 -136.58804 -209.56784 -194.45777 -5.7385216 -1581.0104 0 978000 -1581.0109 -1581.0109 -44.412586 -38.802283 -43.43072 -51.004756 -1581.0109 0 978100 -1581.0109 -1581.0109 -1.4361249 -1.8340141 0.76555971 -3.2399202 -1581.0109 0 978200 -1581.0109 -1581.0109 -1.0022242 -2.976336 -0.15243232 0.12209583 -1581.0109 0 978298 -1581.0109 -1581.0109 -0.01335507 -0.019063984 0.0038488655 -0.024850093 -1581.0109 0 Loop time of 1.14171 on 1 procs for 400 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 = -1581.01031608 -1581.01091172 -1581.01091172 Force two-norm initial, final = 1.26116 7.41357e-05 Force max component initial, final = 1.2163 2.87127e-05 Final line search alpha, max atom move = 1 2.87127e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72765 | 0.72765 | 0.72765 | 0.0 | 63.73 Neigh | 0.271 | 0.271 | 0.271 | 0.0 | 23.74 Comm | 0.033137 | 0.033137 | 0.033137 | 0.0 | 2.90 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.04 Other | | 0.1093 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59360 ave 59360 max 59360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59360 Ave neighs/atom = 511.724 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 : 978298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978298 -1581.1785 -1581.1785 -808.22583 259.36611 -45.498489 -2638.5451 -1581.1785 0 978300 -1581.1787 -1581.1787 -387.33436 -564.38323 -534.48584 -63.13402 -1581.1787 0 978400 -1581.1825 -1581.1825 11.504306 67.964926 -49.377244 15.925236 -1581.1825 0 978500 -1581.1825 -1581.1825 1.7802637 0.57625053 2.4839845 2.2805562 -1581.1825 0 978600 -1581.1825 -1581.1825 0.14842056 -0.014995642 -0.032983271 0.49324059 -1581.1825 0 978700 -1581.1825 -1581.1825 -0.73273861 -1.6133555 -0.58171897 -0.0031413744 -1581.1825 0 978800 -1581.1825 -1581.1825 0.0019596129 0.0019755345 0.0012790022 0.0026243021 -1581.1825 0 978900 -1581.1825 -1581.1825 0.00064839562 -0.00042295215 0.0024844399 -0.00011630086 -1581.1825 0 979000 -1581.1825 -1581.1825 5.7481744e-06 6.1182326e-06 5.1033993e-06 6.0228914e-06 -1581.1825 0 979088 -1581.1825 -1581.1825 3.116504e-08 3.3884204e-07 3.4374077e-07 -5.890877e-07 -1581.1825 0 Loop time of 1.93342 on 1 procs for 790 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 = -1581.17848498 -1581.18252709 -1581.18252709 Force two-norm initial, final = 3.16642 8.82462e-10 Force max component initial, final = 3.04855 6.80623e-10 Final line search alpha, max atom move = 1 6.80623e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5309 | 1.5309 | 1.5309 | 0.0 | 79.18 Neigh | 0.16759 | 0.16759 | 0.16759 | 0.0 | 8.67 Comm | 0.059518 | 0.059518 | 0.059518 | 0.0 | 3.08 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.05 Other | | 0.1742 | | | 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: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 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 : 979088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979088 -1581.456 -1581.456 -1329.0886 325.92671 -43.10723 -4270.0852 -1581.456 0 979100 -1581.4646 -1581.4646 191.1502 28.941755 287.01282 257.49604 -1581.4646 0 979200 -1581.4667 -1581.4667 84.016111 206.09827 4.7936975 41.156362 -1581.4667 0 979300 -1581.4667 -1581.4667 12.151709 37.355856 -21.006479 20.105749 -1581.4667 0 979400 -1581.4667 -1581.4667 3.8591288 12.062745 7.8265793 -8.3119383 -1581.4667 0 979500 -1581.4667 -1581.4667 0.24944492 -1.7635899 1.3032401 1.2086846 -1581.4667 0 979600 -1581.4667 -1581.4667 -0.11909251 0.05897895 -0.24652174 -0.16973474 -1581.4667 0 979700 -1581.4667 -1581.4667 -0.0028162743 0.010574252 -0.0091640107 -0.0098590641 -1581.4667 0 979800 -1581.4667 -1581.4667 -1.4507791e-06 4.2754563e-05 -4.6083133e-05 -1.0237672e-06 -1581.4667 0 979900 -1581.4667 -1581.4667 -4.4591593e-07 -2.2878146e-06 -1.2020859e-06 2.1521527e-06 -1581.4667 0 979957 -1581.4667 -1581.4667 1.8202239e-08 8.3195048e-09 7.2619758e-09 3.9025236e-08 -1581.4667 0 Loop time of 1.64308 on 1 procs for 869 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 = -1581.45598841 -1581.46673753 -1581.46673753 Force two-norm initial, final = 5.11427 6.08505e-11 Force max component initial, final = 4.93307 4.5084e-11 Final line search alpha, max atom move = 1 4.5084e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2253 | 1.2253 | 1.2253 | 0.0 | 74.57 Neigh | 0.19121 | 0.19121 | 0.19121 | 0.0 | 11.64 Comm | 0.05564 | 0.05564 | 0.05564 | 0.0 | 3.39 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.05 Other | | 0.1698 | | | 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: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 188 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979957 -1581.8458 -1581.8458 -1824.926 462.88389 -11.236833 -5926.425 -1581.8458 0 980000 -1581.8655 -1581.8655 29.536333 414.66706 196.1377 -522.19576 -1581.8655 0 980100 -1581.8666 -1581.8666 -96.85189 -41.632136 -116.77746 -132.14607 -1581.8666 0 980200 -1581.8666 -1581.8666 3.0568732 -2.9859229 2.540399 9.6161436 -1581.8666 0 980300 -1581.8666 -1581.8666 -0.29294831 0.11116005 -0.57540446 -0.41460054 -1581.8666 0 980400 -1581.8666 -1581.8666 -0.034830597 -0.052731997 -0.039957974 -0.011801819 -1581.8666 0 980500 -1581.8666 -1581.8666 -9.1771947e-05 -0.00020361016 -0.00022432502 0.00015261934 -1581.8666 0 980548 -1581.8666 -1581.8666 -3.8818819e-05 7.3771925e-06 -4.9974793e-05 -7.3858856e-05 -1581.8666 0 Loop time of 1.30634 on 1 procs for 591 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 = -1581.84578281 -1581.86661271 -1581.86661271 Force two-norm initial, final = 7.09471 2.03761e-07 Force max component initial, final = 6.84532 8.53103e-08 Final line search alpha, max atom move = 1 8.53103e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9742 | 0.9742 | 0.9742 | 0.0 | 74.57 Neigh | 0.16184 | 0.16184 | 0.16184 | 0.0 | 12.39 Comm | 0.062006 | 0.062006 | 0.062006 | 0.0 | 4.75 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.05 Other | | 0.1075 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 980548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980548 -1582.3536 -1582.3536 -2335.1915 532.39458 -14.370651 -7523.5985 -1582.3536 0 980600 -1582.3858 -1582.3858 -362.90616 -468.32642 -415.53533 -204.85673 -1582.3858 0 980700 -1582.3878 -1582.3878 62.237403 66.074165 113.09002 7.5480265 -1582.3878 0 980800 -1582.3879 -1582.3879 -6.5373885 -18.252066 2.5568642 -3.9169634 -1582.3879 0 980900 -1582.3879 -1582.3879 -7.5989267 -11.952378 -1.3841584 -9.4602439 -1582.3879 0 981000 -1582.3879 -1582.3879 -0.47449986 -1.324288 0.11700629 -0.21621785 -1582.3879 0 981100 -1582.3879 -1582.3879 0.56520935 0.87900754 1.4096651 -0.59304455 -1582.3879 0 981200 -1582.3879 -1582.3879 0.2940881 0.2580347 0.35102708 0.27320251 -1582.3879 0 981300 -1582.3879 -1582.3879 0.036784418 0.018952517 0.057107584 0.034293154 -1582.3879 0 981400 -1582.3879 -1582.3879 -2.9474849e-06 3.2206594e-06 1.7409462e-06 -1.380406e-05 -1582.3879 0 981427 -1582.3879 -1582.3879 2.5196252e-05 0.00021148871 -7.0460073e-05 -6.5439879e-05 -1582.3879 0 Loop time of 1.76575 on 1 procs for 879 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 = -1582.35356142 -1582.38785863 -1582.38785863 Force two-norm initial, final = 9.00345 2.71917e-07 Force max component initial, final = 8.68794 2.44132e-07 Final line search alpha, max atom move = 1 2.44132e-07 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3658 | 1.3658 | 1.3658 | 0.0 | 77.35 Neigh | 0.21181 | 0.21181 | 0.21181 | 0.0 | 12.00 Comm | 0.055131 | 0.055131 | 0.055131 | 0.0 | 3.12 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.05 Other | | 0.132 | | | 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 176 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981427 -1582.9867 -1582.9867 -2818.0437 610.90327 7.072463 -9072.1067 -1582.9867 0 981500 -1583.0371 -1583.0371 -23.393001 -58.345276 -1.3225952 -10.511133 -1583.0371 0 981600 -1583.0379 -1583.0379 13.770832 -7.6225863 16.038763 32.896319 -1583.0379 0 981700 -1583.0379 -1583.0379 -1.5096538 2.7365644 -1.8399252 -5.4256006 -1583.0379 0 981800 -1583.0379 -1583.0379 2.0480916 5.7421237 4.154962 -3.752811 -1583.0379 0 981900 -1583.0379 -1583.0379 0.68087765 -0.030048975 -0.425636 2.4983179 -1583.0379 0 982000 -1583.0379 -1583.0379 0.00082883202 0.0048496473 0.0089699738 -0.011333125 -1583.0379 0 982100 -1583.0379 -1583.0379 0.011267635 -0.0034043973 0.0036906305 0.033516673 -1583.0379 0 982200 -1583.0379 -1583.0379 -5.1629508e-05 -7.7820023e-05 -0.00013741064 6.0342134e-05 -1583.0379 0 982300 -1583.0379 -1583.0379 1.5274842e-06 -1.081831e-05 2.2144512e-05 -6.7437499e-06 -1583.0379 0 982400 -1583.0379 -1583.0379 5.0985792e-07 1.0088993e-06 5.144416e-08 4.6923025e-07 -1583.0379 0 982451 -1583.0379 -1583.0379 3.4970671e-08 3.0084403e-08 -5.5127292e-09 8.0340339e-08 -1583.0379 0 Loop time of 1.80785 on 1 procs for 1024 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 = -1582.98669572 -1583.03787327 -1583.03787327 Force two-norm initial, final = 10.8579 1.13545e-10 Force max component initial, final = 10.4727 9.27435e-11 Final line search alpha, max atom move = 1 9.27435e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3625 | 1.3625 | 1.3625 | 0.0 | 75.36 Neigh | 0.2157 | 0.2157 | 0.2157 | 0.0 | 11.93 Comm | 0.063329 | 0.063329 | 0.063329 | 0.0 | 3.50 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.06 Other | | 0.1651 | | | 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: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 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 : 982451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982451 -1583.7527 -1583.7527 -3360.6599 546.08355 2.4038332 -10630.467 -1583.7527 0 982500 -1583.8206 -1583.8206 662.10102 -53.217441 901.05126 1138.4693 -1583.8206 0 982600 -1583.8243 -1583.8243 25.430003 -5.4435537 182.46189 -100.72833 -1583.8243 0 982700 -1583.8244 -1583.8244 23.784421 1.9832986 78.622832 -9.2528679 -1583.8244 0 982800 -1583.8244 -1583.8244 0.25926517 -1.7307403 4.4088279 -1.9002921 -1583.8244 0 982900 -1583.8244 -1583.8244 3.6326979 3.1030099 3.5722257 4.2228582 -1583.8244 0 983000 -1583.8244 -1583.8244 0.022139819 0.022570211 0.0020636832 0.041785563 -1583.8244 0 983100 -1583.8244 -1583.8244 0.0039826884 0.014163491 0.0035970029 -0.0058124285 -1583.8244 0 983114 -1583.8244 -1583.8244 0.0016525178 0.01401667 -0.00036703951 -0.0086920773 -1583.8244 0 Loop time of 1.55345 on 1 procs for 663 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 = -1583.75266065 -1583.82442749 -1583.82442749 Force two-norm initial, final = 12.7137 1.9154e-05 Force max component initial, final = 12.2668 1.6166e-05 Final line search alpha, max atom move = 1 1.6166e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99713 | 0.99713 | 0.99713 | 0.0 | 64.19 Neigh | 0.37036 | 0.37036 | 0.37036 | 0.0 | 23.84 Comm | 0.078803 | 0.078803 | 0.078803 | 0.0 | 5.07 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.04 Other | | 0.1063 | | | 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: 59412 ave 59412 max 59412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59412 Ave neighs/atom = 512.172 Neighbor list builds = 252 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 : 983114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983114 -1584.6575 -1584.6575 -3898.8517 406.56147 18.478915 -12121.595 -1584.6575 0 983200 -1584.7521 -1584.7521 60.109395 121.51313 9.7802783 49.034781 -1584.7521 0 983300 -1584.7529 -1584.7529 1.2676631 22.676837 1.4648531 -20.338701 -1584.7529 0 983400 -1584.7529 -1584.7529 -1.4090604 5.8242091 -7.8687385 -2.1826517 -1584.7529 0 983500 -1584.7529 -1584.7529 -1.8177147 -1.6267969 -0.90291805 -2.9234291 -1584.7529 0 983600 -1584.7529 -1584.7529 -0.03077616 -0.29907664 0.63914978 -0.43240162 -1584.7529 0 983700 -1584.7529 -1584.7529 -0.23936504 -0.3595015 -0.33564078 -0.022952821 -1584.7529 0 983800 -1584.7529 -1584.7529 -0.010310018 0.053880068 -0.087383312 0.0025731908 -1584.7529 0 983862 -1584.7529 -1584.7529 0.00151457 -0.010353731 -0.010797655 0.025695097 -1584.7529 0 Loop time of 1.66962 on 1 procs for 748 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 = -1584.65746515 -1584.75287538 -1584.75287538 Force two-norm initial, final = 14.4903 4.70498e-05 Force max component initial, final = 13.9811 2.96371e-05 Final line search alpha, max atom move = 1 2.96371e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1787 | 1.1787 | 1.1787 | 0.0 | 70.60 Neigh | 0.26368 | 0.26368 | 0.26368 | 0.0 | 15.79 Comm | 0.080495 | 0.080495 | 0.080495 | 0.0 | 4.82 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.05 Other | | 0.1457 | | | 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: 59473 ave 59473 max 59473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59473 Ave neighs/atom = 512.698 Neighbor list builds = 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 : 983862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983862 -1585.704 -1585.704 -4439.2669 182.02824 86.650968 -13586.48 -1585.704 0 983900 -1585.8169 -1585.8169 -2182.5833 -2637.4793 -837.95369 -3072.3169 -1585.8169 0 984000 -1585.8252 -1585.8252 -6.2275326 18.714447 -34.034782 -3.3622627 -1585.8252 0 984100 -1585.8253 -1585.8253 -4.3608216 -9.26911 9.9990757 -13.81243 -1585.8253 0 984200 -1585.8253 -1585.8253 -8.6888677 6.3375679 -30.819887 -1.5842842 -1585.8253 0 984300 -1585.8253 -1585.8253 0.83237568 0.9132474 0.59170238 0.99217726 -1585.8253 0 984400 -1585.8253 -1585.8253 4.1448869 2.5901414 6.3026434 3.5418759 -1585.8253 0 984493 -1585.8253 -1585.8253 0.038057072 0.040005053 0.047723638 0.026442525 -1585.8253 0 Loop time of 1.4469 on 1 procs for 631 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 = -1585.70395799 -1585.82531991 -1585.82531991 Force two-norm initial, final = 16.232 8.43505e-05 Force max component initial, final = 15.6625 5.49871e-05 Final line search alpha, max atom move = 1 5.49871e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96599 | 0.96599 | 0.96599 | 0.0 | 66.76 Neigh | 0.33296 | 0.33296 | 0.33296 | 0.0 | 23.01 Comm | 0.049192 | 0.049192 | 0.049192 | 0.0 | 3.40 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.04 Other | | 0.09799 | | | 6.77 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: 59574 ave 59574 max 59574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59574 Ave neighs/atom = 513.569 Neighbor list builds = 264 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 : 984493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984493 -1586.8868 -1586.8868 -4881.8593 -187.59178 165.28479 -14623.271 -1586.8868 0 984500 -1586.9845 -1586.9845 460.70182 302.1798 176.10842 903.81723 -1586.9845 0 984600 -1587.0311 -1587.0311 -39.29568 149.03729 -15.249614 -251.67471 -1587.0311 0 984700 -1587.0323 -1587.0323 9.6505224 7.7750053 16.694434 4.4821283 -1587.0323 0 984800 -1587.0323 -1587.0323 -1.4154934 -0.99810313 -1.259486 -1.9888911 -1587.0323 0 984900 -1587.0323 -1587.0323 -1.134403 1.302246 -0.15895664 -4.5464984 -1587.0323 0 985000 -1587.0323 -1587.0323 -0.52325676 -0.33086599 -0.65748729 -0.581417 -1587.0323 0 985100 -1587.0323 -1587.0323 -0.54822764 -0.44086813 -0.12340247 -1.0804123 -1587.0323 0 985200 -1587.0323 -1587.0323 -0.1188644 0.088865522 0.60989318 -1.0553519 -1587.0323 0 985300 -1587.0323 -1587.0323 -0.011829298 0.0056052524 -0.020490104 -0.020603042 -1587.0323 0 985400 -1587.0323 -1587.0323 -0.0080053311 -0.0066763362 0.0035839853 -0.020923642 -1587.0323 0 985500 -1587.0323 -1587.0323 -0.0038628936 -0.012636328 0.001705349 -0.00065770173 -1587.0323 0 985600 -1587.0323 -1587.0323 0.0003050303 -0.0016421124 0.0028277245 -0.00027052122 -1587.0323 0 985700 -1587.0323 -1587.0323 -1.3531014e-07 5.4125569e-06 -3.9703648e-06 -1.8481226e-06 -1587.0323 0 Loop time of 2.53888 on 1 procs for 1207 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 = -1586.88675177 -1587.03231101 -1587.03231101 Force two-norm initial, final = 17.4874 8.15974e-09 Force max component initial, final = 16.8478 6.23141e-09 Final line search alpha, max atom move = 1 6.23141e-09 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9549 | 1.9549 | 1.9549 | 0.0 | 77.00 Neigh | 0.26896 | 0.26896 | 0.26896 | 0.0 | 10.59 Comm | 0.080209 | 0.080209 | 0.080209 | 0.0 | 3.16 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.01 Modify | 0.001385 | 0.001385 | 0.001385 | 0.0 | 0.05 Other | | 0.2331 | | | 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: 59612 ave 59612 max 59612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59612 Ave neighs/atom = 513.897 Neighbor list builds = 252 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 : 985700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985700 -1588.1813 -1588.1813 -5162.1373 -594.32071 403.9671 -15296.058 -1588.1813 0 985800 -1588.341 -1588.341 -384.64738 -196.83244 -703.74366 -253.36603 -1588.341 0 985900 -1588.3447 -1588.3447 1.5121691 13.647867 -1.5411165 -7.5702432 -1588.3447 0 986000 -1588.3448 -1588.3448 -3.8981877 -32.30429 12.18047 8.4292568 -1588.3448 0 986100 -1588.3448 -1588.3448 0.061932459 4.7992278 -1.7700344 -2.843396 -1588.3448 0 986200 -1588.3448 -1588.3448 0.13701029 0.10022823 0.019244137 0.29155849 -1588.3448 0 986300 -1588.3448 -1588.3448 -0.045314004 -0.0025188962 -0.019162681 -0.11426044 -1588.3448 0 986306 -1588.3448 -1588.3448 -0.048303215 -0.045234118 -0.094538132 -0.005137394 -1588.3448 0 Loop time of 1.58645 on 1 procs for 606 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 = -1588.18126718 -1588.34478295 -1588.34478295 Force two-norm initial, final = 18.321 0.000192272 Force max component initial, final = 17.612 0.000108788 Final line search alpha, max atom move = 1 0.000108788 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1157 | 1.1157 | 1.1157 | 0.0 | 70.33 Neigh | 0.27995 | 0.27995 | 0.27995 | 0.0 | 17.65 Comm | 0.054796 | 0.054796 | 0.054796 | 0.0 | 3.45 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.05 Other | | 0.135 | | | 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: 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 = 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 : 986306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986306 -1589.5337 -1589.5337 -5269.5059 -1221.2686 724.17121 -15311.421 -1589.5337 0 986400 -1589.6997 -1589.6997 -307.83361 -1111.95 294.64737 -106.1982 -1589.6997 0 986500 -1589.7017 -1589.7017 16.218695 -11.509424 104.76846 -44.602952 -1589.7017 0 986600 -1589.7018 -1589.7018 -31.198648 -36.386205 9.231219 -66.440958 -1589.7018 0 986700 -1589.7018 -1589.7018 -2.2695676 -19.684144 13.128333 -0.25289229 -1589.7018 0 986800 -1589.7018 -1589.7018 12.560489 22.884591 3.8967609 10.900115 -1589.7018 0 986900 -1589.7018 -1589.7018 -0.1345631 0.26964118 -0.43045809 -0.2428724 -1589.7018 0 987000 -1589.7018 -1589.7018 0.4365736 0.95112443 0.73590045 -0.37730407 -1589.7018 0 987100 -1589.7018 -1589.7018 0.58572669 1.1399633 -0.046022164 0.66323893 -1589.7018 0 987200 -1589.7018 -1589.7018 -0.15888714 -0.15212723 -0.11109215 -0.21344203 -1589.7018 0 987300 -1589.7018 -1589.7018 0.095730144 0.22470223 -0.040122315 0.10261052 -1589.7018 0 987400 -1589.7018 -1589.7018 -0.043831629 -0.059399692 -0.06712386 -0.004971335 -1589.7018 0 987500 -1589.7018 -1589.7018 -4.8044726e-05 0.00052080234 -0.0011797578 0.0005148213 -1589.7018 0 987600 -1589.7018 -1589.7018 -3.4306434e-06 0.0004035062 -3.0570696e-06 -0.00041074106 -1589.7018 0 987700 -1589.7018 -1589.7018 -7.0723053e-07 -1.5500953e-05 -2.6328005e-05 3.9707266e-05 -1589.7018 0 987742 -1589.7018 -1589.7018 -1.1343794e-05 -5.027828e-05 -1.3542999e-05 2.9789896e-05 -1589.7018 0 Loop time of 3.49626 on 1 procs for 1436 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 = -1589.5336799 -1589.70178956 -1589.70178956 Force two-norm initial, final = 18.4066 6.93058e-08 Force max component initial, final = 17.6184 5.78105e-08 Final line search alpha, max atom move = 1 5.78105e-08 Iterations, force evaluations = 1436 2872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6258 | 2.6258 | 2.6258 | 0.0 | 75.10 Neigh | 0.41593 | 0.41593 | 0.41593 | 0.0 | 11.90 Comm | 0.11451 | 0.11451 | 0.11451 | 0.0 | 3.28 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.01 Modify | 0.0018077 | 0.0018077 | 0.0018077 | 0.0 | 0.05 Other | | 0.3378 | | | 9.66 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: 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 = 322 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987742 -1590.8512 -1590.8512 -5029.2939 -1983.9438 1209.17 -14313.108 -1590.8512 0 987800 -1590.9947 -1590.9947 -193.67781 -138.03691 -106.32598 -336.67054 -1590.9947 0 987900 -1590.9998 -1590.9998 -45.292661 -81.141795 -64.382514 9.6463264 -1590.9998 0 988000 -1590.9999 -1590.9999 5.7439931 17.334082 0.22643553 -0.32853865 -1590.9999 0 988100 -1590.9999 -1590.9999 12.960307 0.19725031 20.883636 17.800035 -1590.9999 0 988200 -1590.9999 -1590.9999 -13.951974 -19.209875 -4.8860561 -17.759992 -1590.9999 0 988300 -1590.9999 -1590.9999 -0.12211367 -2.3481571 2.0606476 -0.078831441 -1590.9999 0 988400 -1590.9999 -1590.9999 0.40693769 1.0714855 0.09525551 0.054072095 -1590.9999 0 988500 -1590.9999 -1590.9999 0.0091675369 0.013881321 0.018659018 -0.0050377289 -1590.9999 0 988600 -1590.9999 -1590.9999 -0.0041723416 -0.00046317517 3.3700835e-05 -0.01208755 -1590.9999 0 988700 -1590.9999 -1590.9999 -0.0010769391 -0.0004568583 -0.0018244555 -0.00094950362 -1590.9999 0 988800 -1590.9999 -1590.9999 1.6708918e-06 -9.6766032e-08 5.4934767e-06 -3.8403517e-07 -1590.9999 0 988864 -1590.9999 -1590.9999 3.5594318e-08 6.6587417e-08 2.672758e-08 1.3467958e-08 -1590.9999 0 Loop time of 2.27778 on 1 procs for 1122 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 = -1590.85121472 -1590.99991527 -1590.99991527 Force two-norm initial, final = 17.3592 2.2142e-10 Force max component initial, final = 16.4593 7.65225e-11 Final line search alpha, max atom move = 1 7.65225e-11 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6354 | 1.6354 | 1.6354 | 0.0 | 71.80 Neigh | 0.37204 | 0.37204 | 0.37204 | 0.0 | 16.33 Comm | 0.080462 | 0.080462 | 0.080462 | 0.0 | 3.53 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0012503 | 0.0012503 | 0.0012503 | 0.0 | 0.05 Other | | 0.1884 | | | 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: 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 = 282 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988864 -1591.9901 -1591.9901 -4363.64 -2835.2172 1842.4457 -12098.149 -1591.9901 0 988900 -1592.086 -1592.086 -702.7434 315.72629 -1183.6341 -1240.3223 -1592.086 0 989000 -1592.0944 -1592.0944 -224.53434 -270.85799 -541.77244 139.02742 -1592.0944 0 989100 -1592.0949 -1592.0949 -27.702805 -50.698258 -14.910037 -17.50012 -1592.0949 0 989200 -1592.0949 -1592.0949 1.2788875 -0.86568574 1.1598803 3.5424678 -1592.0949 0 989300 -1592.0949 -1592.0949 -0.24381961 -2.6675161 -4.4546541 6.3907113 -1592.0949 0 989400 -1592.0949 -1592.0949 0.1971009 -1.190211 1.5355013 0.24601236 -1592.0949 0 989500 -1592.0949 -1592.0949 -0.15543458 -0.30848174 0.065512344 -0.22333434 -1592.0949 0 989600 -1592.0949 -1592.0949 0.0099418512 0.034455055 -0.15628438 0.15165488 -1592.0949 0 989700 -1592.0949 -1592.0949 -0.0010639012 -0.0049741304 -0.0030766837 0.0048591105 -1592.0949 0 989800 -1592.0949 -1592.0949 -2.6206286e-05 -1.2890803e-05 -2.0421028e-05 -4.5307026e-05 -1592.0949 0 989900 -1592.0949 -1592.0949 -9.1687664e-08 -1.0106437e-07 -2.9788711e-08 -1.4420991e-07 -1592.0949 0 989997 -1592.0949 -1592.0949 2.3173336e-08 -1.934563e-07 1.1656092e-07 1.4641539e-07 -1592.0949 0 Loop time of 2.80429 on 1 procs for 1133 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 = -1591.99013682 -1592.09487519 -1592.09487519 Force two-norm initial, final = 15.008 3.16241e-10 Force max component initial, final = 13.9043 2.22238e-10 Final line search alpha, max atom move = 1 2.22238e-10 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0694 | 2.0694 | 2.0694 | 0.0 | 73.80 Neigh | 0.32605 | 0.32605 | 0.32605 | 0.0 | 11.63 Comm | 0.096025 | 0.096025 | 0.096025 | 0.0 | 3.42 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0013208 | 0.0013208 | 0.0013208 | 0.0 | 0.05 Other | | 0.3112 | | | 11.10 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: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 252 Dangerous builds = 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 : 989997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989997 -1592.7903 -1592.7903 -3116.2567 -3750.6874 2670.3012 -8268.3841 -1592.7903 0 990000 -1592.7959 -1592.7959 1230.3763 4765.5149 -5213.2872 4138.9012 -1592.7959 0 990100 -1592.838 -1592.838 -128.94089 -16.772585 -32.696193 -337.3539 -1592.838 0 990200 -1592.8389 -1592.8389 16.786495 49.875618 -6.3333634 6.8172301 -1592.8389 0 990300 -1592.8389 -1592.8389 -1.7752456 -3.6198771 -3.6302728 1.9244131 -1592.8389 0 990400 -1592.8389 -1592.8389 -0.21191343 -0.42155706 0.33925691 -0.55344013 -1592.8389 0 990500 -1592.8389 -1592.8389 0.81494394 0.53997001 1.1551872 0.74967459 -1592.8389 0 990600 -1592.8389 -1592.8389 0.31340929 0.13657043 0.26201867 0.54163876 -1592.8389 0 990700 -1592.8389 -1592.8389 0.37250893 0.43182706 -0.16002252 0.84572227 -1592.8389 0 990800 -1592.8389 -1592.8389 0.085611184 0.17711233 0.021517578 0.058203646 -1592.8389 0 990841 -1592.8389 -1592.8389 -0.0099815401 -0.022875354 -0.0047528747 -0.002316392 -1592.8389 0 Loop time of 2.31464 on 1 procs for 844 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 = -1592.79028117 -1592.83894734 -1592.83894734 Force two-norm initial, final = 11.2366 3.14863e-05 Force max component initial, final = 9.49846 2.62742e-05 Final line search alpha, max atom move = 1 2.62742e-05 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4459 | 1.4459 | 1.4459 | 0.0 | 62.47 Neigh | 0.5708 | 0.5708 | 0.5708 | 0.0 | 24.66 Comm | 0.099938 | 0.099938 | 0.099938 | 0.0 | 4.32 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.04 Other | | 0.1969 | | | 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: 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 = 244 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 : 990841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990841 -1593.1387 -1593.1387 -1278.5591 -3887.964 3488.71 -3436.4234 -1593.1387 0 990900 -1593.1477 -1593.1477 70.335684 7.040355 111.47804 92.488658 -1593.1477 0 991000 -1593.1479 -1593.1479 -3.0675647 10.508876 -7.3614182 -12.350151 -1593.1479 0 991100 -1593.1479 -1593.1479 1.4561725 1.5342293 0.58762328 2.2466649 -1593.1479 0 991200 -1593.1479 -1593.1479 0.39074334 -0.08824788 -0.051269499 1.3117474 -1593.1479 0 991300 -1593.1479 -1593.1479 -0.052115995 -0.02655473 0.043745358 -0.17353861 -1593.1479 0 991400 -1593.1479 -1593.1479 0.001675263 -0.1030235 -0.027054241 0.13510353 -1593.1479 0 991500 -1593.1479 -1593.1479 0.0056075969 0.010089375 0.0060367387 0.0006966772 -1593.1479 0 991600 -1593.1479 -1593.1479 0.00011831281 0.00073624321 -0.00014460671 -0.00023669806 -1593.1479 0 991700 -1593.1479 -1593.1479 -2.3550203e-08 -3.2467657e-08 -2.7885689e-08 -1.0297264e-08 -1593.1479 0 991759 -1593.1479 -1593.1479 -1.2678058e-08 -7.4276476e-08 3.3694967e-08 2.5473332e-09 -1593.1479 0 Loop time of 1.6906 on 1 procs for 918 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 = -1593.13867616 -1593.14794826 -1593.14794826 Force two-norm initial, final = 7.28137 1.24029e-10 Force max component initial, final = 4.46502 8.53105e-11 Final line search alpha, max atom move = 1 8.53105e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3086 | 1.3086 | 1.3086 | 0.0 | 77.41 Neigh | 0.16508 | 0.16508 | 0.16508 | 0.0 | 9.76 Comm | 0.05524 | 0.05524 | 0.05524 | 0.0 | 3.27 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.06 Other | | 0.1605 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 991759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991759 -1593.0507 -1593.0507 415.85907 -3876.2815 4020.347 1103.5117 -1593.0507 0 991800 -1593.0527 -1593.0527 -28.568785 73.640546 -42.60274 -116.74416 -1593.0527 0 991900 -1593.0527 -1593.0527 -3.9051215 6.1868309 -21.369747 3.467552 -1593.0527 0 992000 -1593.0527 -1593.0527 5.1930137 3.9335721 6.0176011 5.6278678 -1593.0527 0 992100 -1593.0527 -1593.0527 0.65555597 -0.3139812 2.2755517 0.0050974637 -1593.0527 0 992200 -1593.0527 -1593.0527 0.10835025 -0.0052360297 0.21042217 0.11986459 -1593.0527 0 992300 -1593.0527 -1593.0527 0.00059836741 0.00060414599 0.00044208624 0.00074887001 -1593.0527 0 992400 -1593.0527 -1593.0527 2.6233176e-05 2.9141239e-05 1.3197536e-05 3.6360754e-05 -1593.0527 0 992500 -1593.0527 -1593.0527 3.7126187e-08 9.9611475e-08 -1.1842541e-07 1.301925e-07 -1593.0527 0 992552 -1593.0527 -1593.0527 -4.7724259e-08 -2.4926708e-08 -4.9627167e-08 -6.8618902e-08 -1593.0527 0 Loop time of 1.46247 on 1 procs for 793 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 = -1593.05067913 -1593.05271376 -1593.05271376 Force two-norm initial, final = 6.54838 1.32018e-10 Force max component initial, final = 4.61651 7.87932e-11 Final line search alpha, max atom move = 1 7.87932e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1513 | 1.1513 | 1.1513 | 0.0 | 78.72 Neigh | 0.13945 | 0.13945 | 0.13945 | 0.0 | 9.54 Comm | 0.049243 | 0.049243 | 0.049243 | 0.0 | 3.37 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00080037 | 0.00080037 | 0.00080037 | 0.0 | 0.05 Other | | 0.1215 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 992552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992552 -1592.6601 -1592.6601 1684.1682 -3535.7673 4144.1492 4444.1225 -1592.6601 0 992600 -1592.6732 -1592.6732 -237.56375 -206.40285 -29.679372 -476.60903 -1592.6732 0 992700 -1592.6738 -1592.6738 6.1889855 9.2034255 -1.6587151 11.022246 -1592.6738 0 992800 -1592.6738 -1592.6738 -0.3144812 0.68051611 -1.0413484 -0.58261133 -1592.6738 0 992900 -1592.6738 -1592.6738 -1.4811261 -0.094594709 -2.3415802 -2.0072034 -1592.6738 0 993000 -1592.6738 -1592.6738 -0.15508121 -0.079239105 -0.1038616 -0.28214293 -1592.6738 0 993100 -1592.6738 -1592.6738 0.0081816273 -0.022636228 -0.04879221 0.09597332 -1592.6738 0 993200 -1592.6738 -1592.6738 0.017701757 0.014667198 0.0038043992 0.034633673 -1592.6738 0 993300 -1592.6738 -1592.6738 -0.013803908 -0.013115238 -0.018387818 -0.009908669 -1592.6738 0 993400 -1592.6738 -1592.6738 0.0026655895 0.0021751822 0.0033398094 0.002481777 -1592.6738 0 993500 -1592.6738 -1592.6738 -0.0015010041 -0.00210998 0.0002266774 -0.0026197095 -1592.6738 0 993600 -1592.6738 -1592.6738 5.3744262e-05 -0.00039123846 0.00018653764 0.00036593361 -1592.6738 0 993665 -1592.6738 -1592.6738 1.6051343e-07 -2.1589112e-06 2.2061959e-06 4.3425561e-07 -1592.6738 0 Loop time of 1.96243 on 1 procs for 1113 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 = -1592.66009957 -1592.67380807 -1592.67380807 Force two-norm initial, final = 8.22334 7.57453e-09 Force max component initial, final = 5.10331 2.53327e-09 Final line search alpha, max atom move = 1 2.53327e-09 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5458 | 1.5458 | 1.5458 | 0.0 | 78.77 Neigh | 0.18277 | 0.18277 | 0.18277 | 0.0 | 9.31 Comm | 0.066725 | 0.066725 | 0.066725 | 0.0 | 3.40 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 0.06 Other | | 0.1658 | | | 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: 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 = 174 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993665 -1592.1302 -1592.1302 2452.6556 -2863.1173 3921.5497 6299.5344 -1592.1302 0 993700 -1592.1534 -1592.1534 -100.86393 -78.025744 -144.72736 -79.838691 -1592.1534 0 993800 -1592.1552 -1592.1552 -13.121116 38.318373 -10.087524 -67.594196 -1592.1552 0 993900 -1592.1553 -1592.1553 -1.9252323 -2.0382258 1.170411 -4.907882 -1592.1553 0 994000 -1592.1553 -1592.1553 -0.24128639 0.24480313 -0.85260293 -0.11605938 -1592.1553 0 994100 -1592.1553 -1592.1553 2.0230224 -1.172832 4.4274192 2.8144801 -1592.1553 0 994200 -1592.1553 -1592.1553 0.075950407 0.063457688 0.057729532 0.106664 -1592.1553 0 994300 -1592.1553 -1592.1553 -0.00028163321 -0.0073241988 0.0024263333 0.0040529659 -1592.1553 0 994400 -1592.1553 -1592.1553 4.7531381e-07 2.9885937e-05 3.0180236e-05 -5.8640231e-05 -1592.1553 0 994500 -1592.1553 -1592.1553 1.9760932e-07 4.6280109e-07 -9.5548034e-08 2.255749e-07 -1592.1553 0 994585 -1592.1553 -1592.1553 -7.976954e-09 -6.4619779e-09 3.3074482e-08 -5.0543366e-08 -1592.1553 0 Loop time of 2.16664 on 1 procs for 920 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 = -1592.13018637 -1592.15526704 -1592.15526704 Force two-norm initial, final = 9.39033 9.40697e-11 Force max component initial, final = 7.235 5.8046e-11 Final line search alpha, max atom move = 1 5.8046e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5929 | 1.5929 | 1.5929 | 0.0 | 73.52 Neigh | 0.31607 | 0.31607 | 0.31607 | 0.0 | 14.59 Comm | 0.069982 | 0.069982 | 0.069982 | 0.0 | 3.23 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.04 Other | | 0.1865 | | | 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: 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 = 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 : 994585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994585 -1591.5871 -1591.5871 2652.0072 -2337.1198 3462.1365 6831.005 -1591.5871 0 994600 -1591.6101 -1591.6101 466.96496 902.50459 -1983.4888 2481.8791 -1591.6101 0 994700 -1591.6146 -1591.6146 50.940957 64.878175 31.02527 56.919425 -1591.6146 0 994800 -1591.6147 -1591.6147 -2.2974467 -1.93023 -2.1959839 -2.7661263 -1591.6147 0 994900 -1591.6147 -1591.6147 1.8571344 1.3236106 5.5319325 -1.2841399 -1591.6147 0 995000 -1591.6147 -1591.6147 -1.6101996 -3.112604 0.096167097 -1.814162 -1591.6147 0 995100 -1591.6147 -1591.6147 -0.27173475 -0.96113544 -0.0486264 0.19455759 -1591.6147 0 995200 -1591.6147 -1591.6147 0.066998184 0.091409774 0.11195099 -0.0023662073 -1591.6147 0 995300 -1591.6147 -1591.6147 0.0077091778 0.022495645 -0.0085419585 0.0091738467 -1591.6147 0 995400 -1591.6147 -1591.6147 0.00032329043 0.00035116624 0.00031477971 0.00030392533 -1591.6147 0 995418 -1591.6147 -1591.6147 1.6646585e-06 4.8795728e-05 -2.8426162e-05 -1.5375591e-05 -1591.6147 0 Loop time of 1.55954 on 1 procs for 833 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 = -1591.58714415 -1591.6147451 -1591.6147451 Force two-norm initial, final = 9.47854 6.84357e-08 Force max component initial, final = 7.84709 5.60756e-08 Final line search alpha, max atom move = 1 5.60756e-08 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1029 | 1.1029 | 1.1029 | 0.0 | 70.72 Neigh | 0.23018 | 0.23018 | 0.23018 | 0.0 | 14.76 Comm | 0.082612 | 0.082612 | 0.082612 | 0.0 | 5.30 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.06 Other | | 0.1428 | | | 9.16 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: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 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 : 995418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995418 -1591.1062 -1591.1062 2278.6281 -1866.0655 2736.9025 5965.0474 -1591.1062 0 995500 -1591.1278 -1591.1278 12.809518 3.708689 7.0474089 27.672456 -1591.1278 0 995600 -1591.1282 -1591.1282 -1.9714158 3.9267024 -2.6134893 -7.2274604 -1591.1282 0 995700 -1591.1282 -1591.1282 2.0650788 2.0334122 5.2963601 -1.1345359 -1591.1282 0 995800 -1591.1282 -1591.1282 -0.76579607 -1.8541598 -0.46174858 0.018520157 -1591.1282 0 995900 -1591.1282 -1591.1282 0.0039669092 0.0020197164 -0.017340523 0.027221534 -1591.1282 0 996000 -1591.1282 -1591.1282 3.5684302e-06 8.8641551e-05 -4.890121e-05 -2.903505e-05 -1591.1282 0 996100 -1591.1282 -1591.1282 4.29831e-09 8.1626757e-08 -1.2872712e-07 5.9995288e-08 -1591.1282 0 996200 -1591.1282 -1591.1282 -9.1529304e-08 -1.0532361e-07 -7.750862e-08 -9.1755683e-08 -1591.1282 0 996242 -1591.1282 -1591.1282 1.5194862e-07 1.4754563e-07 1.8318403e-07 1.2511621e-07 -1591.1282 0 Loop time of 1.54841 on 1 procs for 824 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 = -1591.10620575 -1591.12818168 -1591.12818168 Force two-norm initial, final = 8.10399 3.14733e-10 Force max component initial, final = 6.85395 2.10512e-10 Final line search alpha, max atom move = 1 2.10512e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.146 | 1.146 | 1.146 | 0.0 | 74.01 Neigh | 0.2164 | 0.2164 | 0.2164 | 0.0 | 13.98 Comm | 0.065843 | 0.065843 | 0.065843 | 0.0 | 4.25 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.05 Other | | 0.1191 | | | 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: 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 = 160 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996242 -1590.7269 -1590.7269 1819.7809 -1334.1215 2032.7709 4760.6933 -1590.7269 0 996300 -1590.7404 -1590.7404 -250.83727 -330.22182 -457.98229 35.692283 -1590.7404 0 996400 -1590.7408 -1590.7408 89.84896 31.834079 106.47941 131.23339 -1590.7408 0 996500 -1590.7409 -1590.7409 -4.0148702 -3.1095532 -6.6667518 -2.2683057 -1590.7409 0 996600 -1590.7409 -1590.7409 -0.32368365 -1.0734068 0.58514785 -0.48279198 -1590.7409 0 996700 -1590.7409 -1590.7409 -0.63768352 -1.0705582 0.079642235 -0.92213463 -1590.7409 0 996800 -1590.7409 -1590.7409 -0.093436473 -0.14809315 -0.16318374 0.030967467 -1590.7409 0 996900 -1590.7409 -1590.7409 -0.0080098108 -0.015624206 -0.0043763558 -0.0040288706 -1590.7409 0 997000 -1590.7409 -1590.7409 4.2871538e-06 2.9601088e-06 1.6174227e-05 -6.2728746e-06 -1590.7409 0 997100 -1590.7409 -1590.7409 3.0724713e-08 -1.1336073e-08 -3.1037745e-08 1.3454796e-07 -1590.7409 0 997143 -1590.7409 -1590.7409 -3.2910115e-08 -5.6733526e-08 -5.2694506e-08 1.0697688e-08 -1590.7409 0 Loop time of 1.77243 on 1 procs for 901 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 = -1590.72691757 -1590.74085281 -1590.74085281 Force two-norm initial, final = 6.35502 1.29148e-10 Force max component initial, final = 5.47127 6.52169e-11 Final line search alpha, max atom move = 1 6.52169e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3428 | 1.3428 | 1.3428 | 0.0 | 75.76 Neigh | 0.21044 | 0.21044 | 0.21044 | 0.0 | 11.87 Comm | 0.058682 | 0.058682 | 0.058682 | 0.0 | 3.31 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.05 Other | | 0.1594 | | | 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: 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 = 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 : 997143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997143 -1590.4719 -1590.4719 1229.9131 -817.89968 1292.3544 3215.2846 -1590.4719 0 997200 -1590.4782 -1590.4782 -213.31046 -82.755956 -569.12349 11.948084 -1590.4782 0 997300 -1590.4784 -1590.4784 -11.714624 -15.873493 -13.226708 -6.0436694 -1590.4784 0 997400 -1590.4784 -1590.4784 -1.5920583 0.49567708 -1.2114014 -4.0604505 -1590.4784 0 997500 -1590.4784 -1590.4784 3.1393374 6.2862876 -0.25420413 3.3859287 -1590.4784 0 997600 -1590.4784 -1590.4784 0.047909386 0.049305022 -0.10096965 0.19539278 -1590.4784 0 997700 -1590.4784 -1590.4784 0.0028246299 0.024509601 -0.0061311717 -0.0099045396 -1590.4784 0 997800 -1590.4784 -1590.4784 0.0013039249 -0.010097562 0.0062097121 0.0077996245 -1590.4784 0 997829 -1590.4784 -1590.4784 -0.0076794248 -0.0046200648 -0.012025466 -0.0063927436 -1590.4784 0 Loop time of 1.60104 on 1 procs for 686 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 = -1590.47194768 -1590.47837661 -1590.47837661 Force two-norm initial, final = 4.23691 1.6772e-05 Force max component initial, final = 3.69582 1.38241e-05 Final line search alpha, max atom move = 1 1.38241e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.172 | 1.172 | 1.172 | 0.0 | 73.20 Neigh | 0.24141 | 0.24141 | 0.24141 | 0.0 | 15.08 Comm | 0.059631 | 0.059631 | 0.059631 | 0.0 | 3.72 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.05 Other | | 0.1271 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 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 = 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 : 997829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997829 -1590.3519 -1590.3519 553.25542 -436.42593 587.38044 1508.8117 -1590.3519 0 997900 -1590.3533 -1590.3533 10.308719 24.45365 -17.48365 23.956157 -1590.3533 0 998000 -1590.3534 -1590.3534 14.145296 9.5788734 14.697373 18.159641 -1590.3534 0 998100 -1590.3534 -1590.3534 -0.32923307 -0.53332197 -1.2475825 0.79320528 -1590.3534 0 998200 -1590.3534 -1590.3534 0.041386699 0.069118204 0.071821377 -0.016779485 -1590.3534 0 998300 -1590.3534 -1590.3534 -0.000107258 -0.0018246521 -0.002418429 0.0039213071 -1590.3534 0 998400 -1590.3534 -1590.3534 -0.0012334833 -0.0012157269 -0.00061362108 -0.0018711021 -1590.3534 0 998500 -1590.3534 -1590.3534 -2.223507e-06 -8.4480296e-06 5.9768156e-05 -5.7990648e-05 -1590.3534 0 998600 -1590.3534 -1590.3534 -8.3416765e-08 -7.2966124e-08 -1.7744922e-07 1.6505056e-10 -1590.3534 0 998672 -1590.3534 -1590.3534 -7.4402269e-09 -1.8584108e-08 5.4933459e-09 -9.2299189e-09 -1590.3534 0 Loop time of 1.59595 on 1 procs for 843 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 = -1590.3518931 -1590.35335716 -1590.35335716 Force two-norm initial, final = 1.99708 3.1707e-11 Force max component initial, final = 1.73451 2.13656e-11 Final line search alpha, max atom move = 1 2.13656e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2368 | 1.2368 | 1.2368 | 0.0 | 77.50 Neigh | 0.15531 | 0.15531 | 0.15531 | 0.0 | 9.73 Comm | 0.056703 | 0.056703 | 0.056703 | 0.0 | 3.55 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.06 Other | | 0.1459 | | | 9.14 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: 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 = 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 : 998672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998672 -1590.3705 -1590.3705 -89.899492 2.2795117 -78.102405 -193.87558 -1590.3705 0 998700 -1590.3705 -1590.3705 -12.709216 -7.3134255 -16.304841 -14.50938 -1590.3705 0 998800 -1590.3705 -1590.3705 -0.33840422 1.758638 -0.39851689 -2.3753338 -1590.3705 0 998900 -1590.3705 -1590.3705 -0.45495141 1.3509785 -2.2926978 -0.42313492 -1590.3705 0 999000 -1590.3705 -1590.3705 0.27571057 -0.27862044 0.19092021 0.91483194 -1590.3705 0 999100 -1590.3705 -1590.3705 -0.022219384 0.01170068 -0.14968605 0.071327216 -1590.3705 0 999168 -1590.3705 -1590.3705 0.033598704 0.029568953 0.054239104 0.016988056 -1590.3705 0 Loop time of 1.31807 on 1 procs for 496 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 = -1590.37051769 -1590.37053831 -1590.37053831 Force two-norm initial, final = 0.247327 9.54108e-05 Force max component initial, final = 0.222889 6.23555e-05 Final line search alpha, max atom move = 1 6.23555e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0665 | 1.0665 | 1.0665 | 0.0 | 80.92 Neigh | 0.044572 | 0.044572 | 0.044572 | 0.0 | 3.38 Comm | 0.042901 | 0.042901 | 0.042901 | 0.0 | 3.25 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.04 Other | | 0.1634 | | | 12.39 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: 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 = 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 : 999168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999168 -1590.5264 -1590.5264 -691.81997 474.3895 -713.77705 -1836.0724 -1590.5264 0 999200 -1590.5284 -1590.5284 -24.504307 -32.817964 11.227625 -51.922581 -1590.5284 0 999300 -1590.5285 -1590.5285 7.9642069 12.453571 3.1691104 8.2699395 -1590.5285 0 999400 -1590.5286 -1590.5286 -0.18478608 -0.16663221 0.052001489 -0.43972751 -1590.5286 0 999500 -1590.5286 -1590.5286 0.17573568 -0.1820233 1.1941907 -0.48496034 -1590.5286 0 999600 -1590.5286 -1590.5286 0.10679405 0.14313449 0.13583872 0.041408937 -1590.5286 0 999700 -1590.5286 -1590.5286 0.00059915815 0.0007284805 0.00055829401 0.00051069994 -1590.5286 0 999800 -1590.5286 -1590.5286 8.4682129e-06 8.1587026e-06 6.1023041e-06 1.1143632e-05 -1590.5286 0 999900 -1590.5286 -1590.5286 -1.8822169e-07 1.8404939e-07 -5.4121971e-07 -2.0749476e-07 -1590.5286 0 999916 -1590.5286 -1590.5286 4.6278188e-07 7.8708184e-07 1.5248902e-07 4.4877478e-07 -1590.5286 0 Loop time of 1.64183 on 1 procs for 748 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 = -1590.52638879 -1590.52856284 -1590.52856284 Force two-norm initial, final = 2.41086 1.11979e-09 Force max component initial, final = 2.11082 9.0478e-10 Final line search alpha, max atom move = 1 9.0478e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1822 | 1.1822 | 1.1822 | 0.0 | 72.01 Neigh | 0.24019 | 0.24019 | 0.24019 | 0.0 | 14.63 Comm | 0.061203 | 0.061203 | 0.061203 | 0.0 | 3.73 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.05 Other | | 0.1571 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 999916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999916 -1590.8152 -1590.8152 -1318.5141 889.46721 -1381.8802 -3463.1294 -1590.8152 0 1000000 -1590.8227 -1590.8227 14.001425 54.568687 -21.750716 9.1863028 -1590.8227 0 1000100 -1590.8229 -1590.8229 20.404323 -36.839737 49.813378 48.239327 -1590.8229 0 1000200 -1590.8229 -1590.8229 -0.40040666 7.4150643 -6.878378 -1.7379063 -1590.8229 0 1000300 -1590.8229 -1590.8229 -0.58147472 -1.515955 0.35749883 -0.58596802 -1590.8229 0 1000400 -1590.8229 -1590.8229 -0.0037298626 0.0013905824 -0.019874055 0.0072938843 -1590.8229 0 1000500 -1590.8229 -1590.8229 -0.004148524 0.00072509221 -0.00077250803 -0.012398156 -1590.8229 0 1000600 -1590.8229 -1590.8229 -7.1841973e-05 -6.9697923e-05 -1.6411375e-05 -0.00012941662 -1590.8229 0 1000700 -1590.8229 -1590.8229 -5.7128106e-08 -4.8072682e-07 -1.1906924e-07 4.2841174e-07 -1590.8229 0 1000713 -1590.8229 -1590.8229 -3.2088317e-08 -5.9668238e-09 1.492203e-09 -9.179033e-08 -1590.8229 0 Loop time of 1.55359 on 1 procs for 797 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 = -1590.81522554 -1590.82285393 -1590.82285393 Force two-norm initial, final = 4.55386 1.30281e-10 Force max component initial, final = 3.98108 1.05521e-10 Final line search alpha, max atom move = 1 1.05521e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1249 | 1.1249 | 1.1249 | 0.0 | 72.40 Neigh | 0.21002 | 0.21002 | 0.21002 | 0.0 | 13.52 Comm | 0.057808 | 0.057808 | 0.057808 | 0.0 | 3.72 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.06 Other | | 0.1598 | | | 10.29 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 = 178 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 : 1000713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000713 -1591.2237 -1591.2237 -1752.7318 1397.3109 -1973.067 -4682.4392 -1591.2237 0 1000800 -1591.2384 -1591.2384 -30.5749 -44.543511 -28.906825 -18.274363 -1591.2384 0 1000900 -1591.2385 -1591.2385 18.159767 -5.3026501 30.931923 28.85003 -1591.2385 0 1001000 -1591.2385 -1591.2385 -0.47729589 -1.0062909 3.8030002 -4.2285969 -1591.2385 0 1001100 -1591.2385 -1591.2385 1.4118536 0.062448691 1.5534592 2.619653 -1591.2385 0 1001200 -1591.2385 -1591.2385 0.057756488 0.064779922 0.012327112 0.096162429 -1591.2385 0 1001300 -1591.2385 -1591.2385 0.0025577379 0.0049520597 0.0014719949 0.0012491591 -1591.2385 0 1001400 -1591.2385 -1591.2385 3.5416263e-05 -0.00012374233 8.0599554e-05 0.00014939157 -1591.2385 0 1001500 -1591.2385 -1591.2385 4.6938967e-09 -6.2042506e-07 3.5729415e-07 2.772126e-07 -1591.2385 0 1001507 -1591.2385 -1591.2385 7.0004171e-09 -9.137008e-10 -1.8028173e-08 3.9943125e-08 -1591.2385 0 Loop time of 1.72193 on 1 procs for 794 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 = -1591.22373986 -1591.23853307 -1591.23853307 Force two-norm initial, final = 6.26539 6.55295e-11 Force max component initial, final = 5.38205 4.59126e-11 Final line search alpha, max atom move = 1 4.59126e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2173 | 1.2173 | 1.2173 | 0.0 | 70.69 Neigh | 0.22504 | 0.22504 | 0.22504 | 0.0 | 13.07 Comm | 0.067038 | 0.067038 | 0.067038 | 0.0 | 3.89 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.05 Other | | 0.2114 | | | 12.28 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: 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 = 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 : 1001507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001507 -1591.7238 -1591.7238 -2138.8138 1814.161 -2576.321 -5654.2815 -1591.7238 0 1001600 -1591.7456 -1591.7456 -3.2541618 -11.678196 -12.105656 14.021367 -1591.7456 0 1001700 -1591.7458 -1591.7458 12.59098 -4.4099686 12.268945 29.913965 -1591.7458 0 1001800 -1591.7458 -1591.7458 0.60981285 3.5747748 -1.8800074 0.13467118 -1591.7458 0 1001900 -1591.7458 -1591.7458 0.039867158 -0.2012724 -0.05435566 0.37522953 -1591.7458 0 1002000 -1591.7458 -1591.7458 -0.070213125 -0.060251156 -0.17837469 0.027986467 -1591.7458 0 1002100 -1591.7458 -1591.7458 0.014062025 0.017733212 0.021013978 0.0034388847 -1591.7458 0 1002200 -1591.7458 -1591.7458 -0.0054187863 -0.0041795428 -0.0013313018 -0.010745514 -1591.7458 0 1002300 -1591.7458 -1591.7458 3.1699064e-05 2.4602406e-05 3.6237062e-05 3.4257723e-05 -1591.7458 0 1002400 -1591.7458 -1591.7458 3.999602e-09 5.140384e-08 1.7006951e-08 -5.6411985e-08 -1591.7458 0 1002473 -1591.7458 -1591.7458 -5.5294174e-08 -4.149018e-08 -7.8237863e-08 -4.6154479e-08 -1591.7458 0 Loop time of 2.16576 on 1 procs for 966 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 = -1591.72384547 -1591.74582488 -1591.74582488 Force two-norm initial, final = 7.68809 1.24082e-10 Force max component initial, final = 6.49796 8.9899e-11 Final line search alpha, max atom move = 1 8.9899e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5464 | 1.5464 | 1.5464 | 0.0 | 71.40 Neigh | 0.33628 | 0.33628 | 0.33628 | 0.0 | 15.53 Comm | 0.090032 | 0.090032 | 0.090032 | 0.0 | 4.16 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.05 Other | | 0.1918 | | | 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: 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 = 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 : 1002473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002473 -1592.268 -1592.268 -2373.5225 2273.4058 -3142.4585 -6251.5149 -1592.268 0 1002500 -1592.2914 -1592.2914 170.10927 -72.093173 459.57259 122.84839 -1592.2914 0 1002600 -1592.2939 -1592.2939 0.89456351 56.451647 -71.181959 17.414003 -1592.2939 0 1002700 -1592.2941 -1592.2941 -0.090398891 3.07081 2.9351374 -6.277144 -1592.2941 0 1002800 -1592.2941 -1592.2941 -2.3195042 -2.7082549 -2.6010396 -1.6492181 -1592.2941 0 1002900 -1592.2941 -1592.2941 0.073581428 0.4130803 -0.67555363 0.48321762 -1592.2941 0 1003000 -1592.2941 -1592.2941 0.0013378644 0.063415573 -0.038504938 -0.020897042 -1592.2941 0 1003100 -1592.2941 -1592.2941 0.013746646 0.024791311 -0.00043489928 0.016883525 -1592.2941 0 1003200 -1592.2941 -1592.2941 0.0012506149 0.0014064837 0.0012257314 0.0011196296 -1592.2941 0 1003287 -1592.2941 -1592.2941 -4.1816059e-08 5.6197992e-08 2.0638896e-08 -2.0228507e-07 -1592.2941 0 Loop time of 1.53611 on 1 procs for 814 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 = -1592.2680194 -1592.29406543 -1592.29406543 Force two-norm initial, final = 8.70769 3.52407e-10 Force max component initial, final = 7.18279 2.32432e-10 Final line search alpha, max atom move = 1 2.32432e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.161 | 1.161 | 1.161 | 0.0 | 75.58 Neigh | 0.14161 | 0.14161 | 0.14161 | 0.0 | 9.22 Comm | 0.050768 | 0.050768 | 0.050768 | 0.0 | 3.30 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.06 Other | | 0.1816 | | | 11.82 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: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 136 Dangerous builds = 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 : 1003287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003287 -1592.7759 -1592.7759 -2110.2579 2814.8754 -3621.9072 -5523.742 -1592.7759 0 1003300 -1592.7938 -1592.7938 -180.91706 -964.66744 853.26655 -431.35028 -1592.7938 0 1003400 -1592.7977 -1592.7977 8.9961032 30.461749 22.654112 -26.127552 -1592.7977 0 1003500 -1592.7978 -1592.7978 -17.474929 -26.304657 -20.408459 -5.7116711 -1592.7978 0 1003600 -1592.7978 -1592.7978 2.3602945 3.1280979 2.3185464 1.6342393 -1592.7978 0 1003700 -1592.7978 -1592.7978 0.055701693 0.48048238 -2.1845956 1.8712183 -1592.7978 0 1003800 -1592.7978 -1592.7978 1.2096438 1.6570442 1.4342581 0.53762922 -1592.7978 0 1003900 -1592.7978 -1592.7978 -0.49670695 -1.5636251 -0.114024 0.1875283 -1592.7978 0 1004000 -1592.7978 -1592.7978 -0.53144671 -0.43823144 -0.69687611 -0.45923258 -1592.7978 0 1004100 -1592.7978 -1592.7978 -0.0056209233 0.00095962164 -0.0081569503 -0.0096654412 -1592.7978 0 1004200 -1592.7978 -1592.7978 -0.00034512594 0.00033436612 -1.3539061e-05 -0.0013562049 -1592.7978 0 1004300 -1592.7978 -1592.7978 -3.6804641e-05 -1.2174046e-05 2.9798813e-05 -0.00012803869 -1592.7978 0 1004305 -1592.7978 -1592.7978 -7.0539878e-06 -1.6169927e-05 -8.0595043e-06 3.0674678e-06 -1592.7978 0 Loop time of 2.32756 on 1 procs for 1018 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 = -1592.77585409 -1592.797774 -1592.797774 Force two-norm initial, final = 8.46887 3.64568e-08 Force max component initial, final = 6.34515 1.85667e-08 Final line search alpha, max atom move = 1 1.85667e-08 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6756 | 1.6756 | 1.6756 | 0.0 | 71.99 Neigh | 0.33904 | 0.33904 | 0.33904 | 0.0 | 14.57 Comm | 0.088965 | 0.088965 | 0.088965 | 0.0 | 3.82 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.01 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.05 Other | | 0.2227 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1004305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004305 -1593.1227 -1593.1227 -1395.5001 3418.4193 -3907.269 -3697.6506 -1593.1227 0 1004400 -1593.1332 -1593.1332 -6.4690132 99.08407 -80.176567 -38.314542 -1593.1332 0 1004500 -1593.1332 -1593.1332 -8.566128 -11.108041 -4.0992408 -10.491102 -1593.1332 0 1004600 -1593.1332 -1593.1332 12.271459 10.612676 2.0481775 24.153525 -1593.1332 0 1004700 -1593.1332 -1593.1332 0.1603908 -3.5423339 7.0606535 -3.0371472 -1593.1332 0 1004800 -1593.1332 -1593.1332 0.35857137 -0.0008731998 0.12851152 0.9480758 -1593.1332 0 1004900 -1593.1332 -1593.1332 -0.028966131 -0.23762823 0.073219987 0.077509852 -1593.1332 0 1005000 -1593.1332 -1593.1332 -0.06499854 -0.13559476 -0.0027311925 -0.056669669 -1593.1332 0 1005011 -1593.1332 -1593.1332 0.29314142 0.2061625 0.24844798 0.42481379 -1593.1332 0 Loop time of 1.40731 on 1 procs for 706 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 = -1593.12273383 -1593.1332479 -1593.1332479 Force two-norm initial, final = 7.43389 0.000622259 Force max component initial, final = 4.4874 0.000487909 Final line search alpha, max atom move = 1 0.000487909 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98359 | 0.98359 | 0.98359 | 0.0 | 69.89 Neigh | 0.23385 | 0.23385 | 0.23385 | 0.0 | 16.62 Comm | 0.070051 | 0.070051 | 0.070051 | 0.0 | 4.98 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.05 Other | | 0.119 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1005011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005011 -1593.1558 -1593.1558 -95.41582 3892.6075 -3923.26 -255.59501 -1593.1558 0 1005100 -1593.1571 -1593.1571 -2.1195918 -2.0442252 -2.8316756 -1.4828745 -1593.1571 0 1005200 -1593.1571 -1593.1571 -0.065837313 -0.2146792 0.042745239 -0.025577975 -1593.1571 0 1005299 -1593.1571 -1593.1571 0.01480989 0.071213504 0.03467296 -0.061456794 -1593.1571 0 Loop time of 0.781952 on 1 procs for 288 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 = -1593.15580638 -1593.15708109 -1593.15708109 Force two-norm initial, final = 6.35388 0.000274577 Force max component initial, final = 4.50519 8.17533e-05 Final line search alpha, max atom move = 1 8.17533e-05 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61382 | 0.61382 | 0.61382 | 0.0 | 78.50 Neigh | 0.059932 | 0.059932 | 0.059932 | 0.0 | 7.66 Comm | 0.039777 | 0.039777 | 0.039777 | 0.0 | 5.09 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.04 Other | | 0.06806 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 42 Dangerous builds = 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 : 1005299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005299 -1592.7458 -1592.7458 1746.7997 4127.3182 -3585.6215 4698.7024 -1592.7458 0 1005300 -1592.7475 -1592.7475 -1618.6013 -868.04456 -2263.3015 -1724.4579 -1592.7475 0 1005400 -1592.7608 -1592.7608 35.923891 155.01465 -142.68974 95.446759 -1592.7608 0 1005500 -1592.761 -1592.761 -7.5273837 2.7349664 -19.243669 -6.0734487 -1592.761 0 1005600 -1592.761 -1592.761 -0.33114673 0.95237177 -13.270107 11.324295 -1592.761 0 1005700 -1592.761 -1592.761 0.99661676 0.47178912 1.4751023 1.0429589 -1592.761 0 1005800 -1592.761 -1592.761 0.78805584 -0.0075134453 1.424405 0.94727596 -1592.761 0 1005900 -1592.761 -1592.761 -0.0046483932 -0.0086749817 0.014734479 -0.020004677 -1592.761 0 1005918 -1592.761 -1592.761 -0.011196748 -0.023431295 0.032359699 -0.042518649 -1592.761 0 Loop time of 1.43208 on 1 procs for 619 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 = -1592.74577173 -1592.76099978 -1592.76099978 Force two-norm initial, final = 8.4419 9.07571e-05 Force max component initial, final = 5.3956 4.88223e-05 Final line search alpha, max atom move = 1 4.88223e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94243 | 0.94243 | 0.94243 | 0.0 | 65.81 Neigh | 0.30834 | 0.30834 | 0.30834 | 0.0 | 21.53 Comm | 0.078153 | 0.078153 | 0.078153 | 0.0 | 5.46 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.04 Other | | 0.1023 | | | 7.15 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: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 210 Dangerous builds = 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 : 1005918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005918 -1591.8712 -1591.8712 3798.5812 3993.6314 -2915.6956 10317.808 -1591.8712 0 1006000 -1591.9347 -1591.9347 177.94492 348.34484 -123.71844 309.20835 -1591.9347 0 1006100 -1591.936 -1591.936 -0.008728038 -5.9292433 6.745345 -0.8422859 -1591.936 0 1006200 -1591.936 -1591.936 39.703802 24.392879 52.574786 42.143742 -1591.936 0 1006300 -1591.936 -1591.936 0.46676899 1.2075773 0.26345514 -0.070725414 -1591.936 0 1006400 -1591.936 -1591.936 0.3321712 0.23408681 0.50203438 0.26039241 -1591.936 0 1006500 -1591.936 -1591.936 0.105691 0.090829088 0.033672299 0.19257161 -1591.936 0 1006600 -1591.936 -1591.936 0.40014398 0.54937804 0.018645514 0.63240837 -1591.936 0 1006700 -1591.936 -1591.936 0.046805608 0.012163777 0.066359542 0.061893506 -1591.936 0 1006800 -1591.936 -1591.936 -4.0548788e-05 9.82014e-05 -5.8418572e-05 -0.00016142919 -1591.936 0 1006900 -1591.936 -1591.936 -2.1821534e-06 -1.4514435e-06 -3.1930902e-06 -1.9019265e-06 -1591.936 0 1007000 -1591.936 -1591.936 1.7919271e-07 3.4209606e-07 3.012476e-09 1.9246961e-07 -1591.936 0 1007010 -1591.936 -1591.936 1.6065867e-08 2.6847713e-08 4.3868142e-09 1.6963074e-08 -1591.936 0 Loop time of 2.04548 on 1 procs for 1092 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 = -1591.87115878 -1591.93602345 -1591.93602345 Force two-norm initial, final = 13.6285 4.55463e-11 Force max component initial, final = 11.8499 3.08412e-11 Final line search alpha, max atom move = 1 3.08412e-11 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5756 | 1.5756 | 1.5756 | 0.0 | 77.03 Neigh | 0.20472 | 0.20472 | 0.20472 | 0.0 | 10.01 Comm | 0.072534 | 0.072534 | 0.072534 | 0.0 | 3.55 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 0.05 Other | | 0.1912 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1007010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007010 -1590.6513 -1590.6513 5471.3637 3323.5221 -2148.689 15239.258 -1590.6513 0 1007100 -1590.7826 -1590.7826 12.112306 -12.940215 67.651336 -18.374204 -1590.7826 0 1007200 -1590.7834 -1590.7834 26.925573 13.364711 34.892293 32.519716 -1590.7834 0 1007300 -1590.7835 -1590.7835 -7.0338095 2.2409885 -8.7122155 -14.630201 -1590.7835 0 1007400 -1590.7835 -1590.7835 0.14511321 0.95413115 -1.2449016 0.7261101 -1590.7835 0 1007500 -1590.7835 -1590.7835 0.16499575 0.2050376 0.35025702 -0.060307365 -1590.7835 0 1007600 -1590.7835 -1590.7835 0.0066995 -0.067555737 0.085919596 0.0017346411 -1590.7835 0 1007700 -1590.7835 -1590.7835 0.037575936 0.019242556 0.0070917931 0.086393459 -1590.7835 0 1007712 -1590.7835 -1590.7835 0.016870068 0.012441479 0.021555967 0.016612759 -1590.7835 0 Loop time of 1.6046 on 1 procs for 702 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 = -1590.65127041 -1590.78346572 -1590.78346572 Force two-norm initial, final = 18.844 4.54539e-05 Force max component initial, final = 17.5078 2.47797e-05 Final line search alpha, max atom move = 1 2.47797e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0454 | 1.0454 | 1.0454 | 0.0 | 65.15 Neigh | 0.38185 | 0.38185 | 0.38185 | 0.0 | 23.80 Comm | 0.051957 | 0.051957 | 0.051957 | 0.0 | 3.24 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.05 Other | | 0.1245 | | | 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: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 244 Dangerous builds = 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 : 1007712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007712 -1589.2749 -1589.2749 6474.432 2414.1982 -1421.7832 18430.881 -1589.2749 0 1007800 -1589.4546 -1589.4546 -66.026913 3.6455441 -176.33535 -25.390935 -1589.4546 0 1007900 -1589.4571 -1589.4571 -3.0878667 18.144597 -2.9076172 -24.50058 -1589.4571 0 1008000 -1589.4571 -1589.4571 -5.7251226 35.207404 19.921931 -72.304703 -1589.4571 0 1008100 -1589.4571 -1589.4571 -14.349883 -15.569381 -11.10819 -16.372078 -1589.4571 0 1008200 -1589.4571 -1589.4571 0.042235283 -2.1737093 0.05213411 2.248281 -1589.4571 0 1008300 -1589.4571 -1589.4571 -0.80287874 -0.97960919 -0.76636267 -0.66266437 -1589.4571 0 1008400 -1589.4571 -1589.4571 -0.25215755 -0.15110893 -0.58815895 -0.017204764 -1589.4571 0 1008500 -1589.4571 -1589.4571 -0.019655613 -0.027425364 -0.00016827363 -0.031373202 -1589.4571 0 1008600 -1589.4571 -1589.4571 1.0684123e-07 -2.9719232e-06 3.846419e-07 2.907805e-06 -1589.4571 0 1008700 -1589.4571 -1589.4571 -5.3205739e-08 7.3268604e-08 -8.763389e-08 -1.4525193e-07 -1589.4571 0 1008787 -1589.4571 -1589.4571 2.8460734e-08 1.5437017e-08 4.4412437e-08 2.5532747e-08 -1589.4571 0 Loop time of 2.14751 on 1 procs for 1075 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 = -1589.27490009 -1589.45709926 -1589.45709926 Force two-norm initial, final = 22.3335 1.18851e-10 Force max component initial, final = 21.1848 5.10796e-11 Final line search alpha, max atom move = 1 5.10796e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5441 | 1.5441 | 1.5441 | 0.0 | 71.90 Neigh | 0.36516 | 0.36516 | 0.36516 | 0.0 | 17.00 Comm | 0.072134 | 0.072134 | 0.072134 | 0.0 | 3.36 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.05 Other | | 0.1648 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 294 Dangerous builds = 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 : 1008787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008787 -1587.8953 -1587.8953 6840.9327 1561.9533 -849.96344 19810.808 -1587.8953 0 1008800 -1588.0591 -1588.0591 838.05253 209.68626 645.02461 1659.4467 -1588.0591 0 1008900 -1588.0961 -1588.0961 -88.550744 342.86889 -569.29385 -39.227269 -1588.0961 0 1009000 -1588.0969 -1588.0969 -18.738172 -30.205076 -38.850382 12.840943 -1588.0969 0 1009100 -1588.097 -1588.097 -36.671212 -11.830529 -53.228082 -44.955025 -1588.097 0 1009200 -1588.097 -1588.097 0.52267304 1.3347111 -1.7681995 2.0015075 -1588.097 0 1009300 -1588.097 -1588.097 -1.3026655 -0.83179779 1.2343019 -4.3105006 -1588.097 0 1009400 -1588.097 -1588.097 -0.74477529 0.87524587 -2.9650967 -0.14447508 -1588.097 0 1009500 -1588.097 -1588.097 0.15671766 0.30160935 0.091832373 0.076711253 -1588.097 0 1009600 -1588.097 -1588.097 0.0029874659 -0.0039435196 0.0083565372 0.0045493801 -1588.097 0 1009700 -1588.097 -1588.097 0.00025719257 0.00077253677 -0.00016549982 0.00016454074 -1588.097 0 1009800 -1588.097 -1588.097 3.6347316e-05 6.1210638e-05 2.4671487e-05 2.3159821e-05 -1588.097 0 1009884 -1588.097 -1588.097 8.0027279e-07 -9.5402916e-07 -4.7295932e-06 8.0844407e-06 -1588.097 0 Loop time of 1.99987 on 1 procs for 1097 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 = -1587.89526571 -1588.09698356 -1588.09698356 Force two-norm initial, final = 23.815 1.09773e-08 Force max component initial, final = 22.7841 9.29696e-09 Final line search alpha, max atom move = 1 9.29696e-09 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4752 | 1.4752 | 1.4752 | 0.0 | 73.76 Neigh | 0.26857 | 0.26857 | 0.26857 | 0.0 | 13.43 Comm | 0.086887 | 0.086887 | 0.086887 | 0.0 | 4.34 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.06 Other | | 0.1678 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 239 Dangerous builds = 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 : 1009884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009884 -1586.6071 -1586.6071 6489.7901 553.35025 -486.15449 19402.175 -1586.6071 0 1009900 -1586.7712 -1586.7712 -300.14267 -631.9692 292.28588 -560.74469 -1586.7712 0 1010000 -1586.7974 -1586.7974 30.286793 44.802645 -176.55242 222.61015 -1586.7974 0 1010100 -1586.7977 -1586.7977 -12.440574 -85.744388 -8.9728259 57.395492 -1586.7977 0 1010200 -1586.7977 -1586.7977 -8.8164123 13.506226 -28.004661 -11.950802 -1586.7977 0 1010300 -1586.7977 -1586.7977 -5.2251632 -12.604933 6.3310314 -9.4015881 -1586.7977 0 1010400 -1586.7977 -1586.7977 -0.063397531 -0.033720225 -0.12937271 -0.027099657 -1586.7977 0 1010500 -1586.7977 -1586.7977 0.70140265 0.39666405 2.8071616 -1.0996177 -1586.7977 0 1010600 -1586.7977 -1586.7977 -0.18459594 -0.12644677 -0.20498512 -0.22235592 -1586.7977 0 1010700 -1586.7977 -1586.7977 0.0030539489 -0.015130231 -0.0022936273 0.026585705 -1586.7977 0 1010800 -1586.7977 -1586.7977 0.00018886388 0.00039530583 0.00052538075 -0.00035409493 -1586.7977 0 1010837 -1586.7977 -1586.7977 -2.1652376e-05 -3.0436145e-05 -3.4094927e-05 -4.2605471e-07 -1586.7977 0 Loop time of 2.0187 on 1 procs for 953 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 = -1586.60711468 -1586.79773179 -1586.79773179 Force two-norm initial, final = 23.2476 5.40842e-08 Force max component initial, final = 22.3284 3.92599e-08 Final line search alpha, max atom move = 1 3.92599e-08 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3847 | 1.3847 | 1.3847 | 0.0 | 68.59 Neigh | 0.41708 | 0.41708 | 0.41708 | 0.0 | 20.66 Comm | 0.068526 | 0.068526 | 0.068526 | 0.0 | 3.39 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.05 Other | | 0.1472 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 311 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 : 1010837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010837 -1585.4467 -1585.4467 5983.4527 6.0811309 -247.68528 18191.962 -1585.4467 0 1010900 -1585.6082 -1585.6082 -106.00718 -365.88524 283.89614 -236.03244 -1585.6082 0 1011000 -1585.6122 -1585.6122 -8.4038168 -10.824542 -9.1326138 -5.2542942 -1585.6122 0 1011100 -1585.6122 -1585.6122 4.4382564 7.6816713 14.087369 -8.4542712 -1585.6122 0 1011200 -1585.6122 -1585.6122 -1.2660917 0.3131447 -9.4582479 5.3468281 -1585.6122 0 1011300 -1585.6122 -1585.6122 -0.52426898 -0.24912302 -0.78556454 -0.53811937 -1585.6122 0 1011400 -1585.6122 -1585.6122 0.044294993 0.36600928 -0.37039794 0.13727365 -1585.6122 0 1011451 -1585.6122 -1585.6122 -0.03318891 -0.022864163 0.055943725 -0.13264629 -1585.6122 0 Loop time of 1.31388 on 1 procs for 614 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 = -1585.44674249 -1585.61220556 -1585.61220556 Force two-norm initial, final = 21.7692 0.000294643 Force max component initial, final = 20.949 0.000152743 Final line search alpha, max atom move = 1 0.000152743 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88327 | 0.88327 | 0.88327 | 0.0 | 67.23 Neigh | 0.26455 | 0.26455 | 0.26455 | 0.0 | 20.14 Comm | 0.045766 | 0.045766 | 0.045766 | 0.0 | 3.48 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.05 Other | | 0.1195 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 223 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 : 1011451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011451 -1584.4304 -1584.4304 5360.8008 -297.84733 -96.124287 16476.374 -1584.4304 0 1011500 -1584.5606 -1584.5606 -2330.0244 -3770.1888 -1035.8148 -2184.0694 -1584.5606 0 1011600 -1584.5652 -1584.5652 19.695169 58.112869 -196.60326 197.5759 -1584.5652 0 1011700 -1584.5654 -1584.5654 47.655339 98.102876 -34.20933 79.072471 -1584.5654 0 1011800 -1584.5655 -1584.5655 -2.6643649 -3.6724698 -3.4807195 -0.83990536 -1584.5655 0 1011900 -1584.5655 -1584.5655 -0.42877054 -1.4321415 3.4383445 -3.2925146 -1584.5655 0 1012000 -1584.5655 -1584.5655 -0.0057865218 0.0073813318 0.22918559 -0.25392649 -1584.5655 0 1012100 -1584.5655 -1584.5655 0.037237158 0.073997501 0.16699874 -0.12928476 -1584.5655 0 1012200 -1584.5655 -1584.5655 0.01693514 0.055476107 -0.0014359889 -0.0032346985 -1584.5655 0 1012300 -1584.5655 -1584.5655 6.613296e-05 3.7221637e-05 5.5841203e-05 0.00010533604 -1584.5655 0 1012400 -1584.5655 -1584.5655 -1.036461e-06 2.2810559e-05 -1.7124412e-05 -8.7955296e-06 -1584.5655 0 1012500 -1584.5655 -1584.5655 8.1281996e-07 1.2728473e-06 -1.3447562e-06 2.5103687e-06 -1584.5655 0 1012547 -1584.5655 -1584.5655 -6.6150086e-08 -1.5236235e-07 6.151339e-07 -6.612218e-07 -1584.5655 0 Loop time of 2.5204 on 1 procs for 1096 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 = -1584.43039596 -1584.56546725 -1584.56546725 Force two-norm initial, final = 19.7023 1.06328e-09 Force max component initial, final = 18.985 7.61883e-10 Final line search alpha, max atom move = 1 7.61883e-10 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7704 | 1.7704 | 1.7704 | 0.0 | 70.24 Neigh | 0.42115 | 0.42115 | 0.42115 | 0.0 | 16.71 Comm | 0.10658 | 0.10658 | 0.10658 | 0.0 | 4.23 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.01 Modify | 0.001147 | 0.001147 | 0.001147 | 0.0 | 0.05 Other | | 0.2208 | | | 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: 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 = 340 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012547 -1584.5658 -1584.5658 -1.3202532 -0.31280864 0.4808724 -4.1288233 -1584.5658 0 1012600 -1584.5658 -1584.5658 0.16751947 0.52485694 0.074622161 -0.09692068 -1584.5658 0 1012700 -1584.5658 -1584.5658 0.0011957933 0.0012971466 -0.0028661398 0.0051563733 -1584.5658 0 1012800 -1584.5658 -1584.5658 2.6111292e-06 1.0663437e-05 -8.3989312e-07 -1.9901561e-06 -1584.5658 0 1012900 -1584.5658 -1584.5658 2.085415e-07 4.6910987e-06 2.9247363e-07 -4.3579478e-06 -1584.5658 0 1012997 -1584.5658 -1584.5658 -4.0124477e-09 -1.9531427e-08 -6.9988865e-09 1.449297e-08 -1584.5658 0 Loop time of 0.744111 on 1 procs for 450 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 = -1584.56575682 -1584.56575683 -1584.56575683 Force two-norm initial, final = 0.00497895 5.76527e-11 Force max component initial, final = 0.00476021 2.25182e-11 Final line search alpha, max atom move = 1 2.25182e-11 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62778 | 0.62778 | 0.62778 | 0.0 | 84.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024626 | 0.024626 | 0.024626 | 0.0 | 3.31 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.07 Other | | 0.0911 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1012997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012997 -1583.5602 -1583.5602 4639.6923 -513.48982 -27.145233 14459.712 -1583.5602 0 1013000 -1583.5741 -1583.5741 5164.5821 1981.1657 1255.0202 12257.561 -1583.5741 0 1013100 -1583.6631 -1583.6631 -51.927707 -71.453677 -63.000466 -21.32898 -1583.6631 0 1013200 -1583.6641 -1583.6641 -11.007728 10.423734 -30.327663 -13.119255 -1583.6641 0 1013300 -1583.6641 -1583.6641 0.4905423 1.408413 0.15706117 -0.093847266 -1583.6641 0 1013400 -1583.6641 -1583.6641 -1.031878 -0.73014461 -0.87732395 -1.4881654 -1583.6641 0 1013500 -1583.6641 -1583.6641 0.03735688 0.020233436 -0.018119805 0.10995701 -1583.6641 0 1013600 -1583.6641 -1583.6641 -8.1054051e-05 -0.0041733409 -0.0077711559 0.011701335 -1583.6641 0 1013700 -1583.6641 -1583.6641 -0.00068767299 0.00022708242 0.00019693645 -0.0024870378 -1583.6641 0 1013763 -1583.6641 -1583.6641 2.0536687e-06 1.931976e-06 2.0488339e-06 2.1801963e-06 -1583.6641 0 Loop time of 1.83177 on 1 procs for 766 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 = -1583.56023674 -1583.66414411 -1583.66414411 Force two-norm initial, final = 17.2876 7.21696e-09 Force max component initial, final = 16.6709 2.51358e-09 Final line search alpha, max atom move = 1 2.51358e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2682 | 1.2682 | 1.2682 | 0.0 | 69.23 Neigh | 0.30644 | 0.30644 | 0.30644 | 0.0 | 16.73 Comm | 0.091636 | 0.091636 | 0.091636 | 0.0 | 5.00 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.04 Other | | 0.1645 | | | 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: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 184 Dangerous builds = 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 : 1013763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013763 -1582.8281 -1582.8281 3890.9547 -660.90365 44.892616 12288.875 -1582.8281 0 1013800 -1582.8997 -1582.8997 -359.69676 -822.36556 -214.09899 -42.625729 -1582.8997 0 1013900 -1582.9039 -1582.9039 -81.334852 -110.21146 -110.10891 -23.684192 -1582.9039 0 1014000 -1582.904 -1582.904 3.5924632 6.4964275 0.84458571 3.4363765 -1582.904 0 1014100 -1582.904 -1582.904 0.57922266 -5.1649194 4.1849749 2.7176126 -1582.904 0 1014200 -1582.904 -1582.904 9.803792 -2.6137097 20.517187 11.507899 -1582.904 0 1014300 -1582.904 -1582.904 -0.4639756 -0.81607179 -0.6647213 0.088866305 -1582.904 0 1014400 -1582.904 -1582.904 -0.39635392 -0.55337621 -0.1524522 -0.48323336 -1582.904 0 1014500 -1582.904 -1582.904 -0.039227594 -0.17256143 -0.066270701 0.12114935 -1582.904 0 1014600 -1582.904 -1582.904 -0.0030303171 -0.015814917 -0.057868513 0.064592479 -1582.904 0 1014700 -1582.904 -1582.904 2.0809668e-05 9.834047e-05 -1.2124763e-05 -2.3786702e-05 -1582.904 0 1014722 -1582.904 -1582.904 -0.00026127535 -0.00055115703 -0.00011433451 -0.00011833452 -1582.904 0 Loop time of 1.78926 on 1 procs for 959 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 = -1582.8280581 -1582.90404885 -1582.90404885 Force two-norm initial, final = 14.7011 6.67288e-07 Force max component initial, final = 14.1754 6.36086e-07 Final line search alpha, max atom move = 1 6.36086e-07 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2722 | 1.2722 | 1.2722 | 0.0 | 71.10 Neigh | 0.27677 | 0.27677 | 0.27677 | 0.0 | 15.47 Comm | 0.080177 | 0.080177 | 0.080177 | 0.0 | 4.48 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.05 Other | | 0.159 | | | 8.88 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: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 247 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014722 -1582.2258 -1582.2258 3183.0915 -663.9401 33.587555 10179.627 -1582.2258 0 1014800 -1582.2769 -1582.2769 -264.23405 -499.52892 -104.28282 -188.89041 -1582.2769 0 1014900 -1582.2785 -1582.2785 5.310029 11.645938 12.204743 -7.9205936 -1582.2785 0 1015000 -1582.2785 -1582.2785 -1.6070425 0.70376035 -2.6865814 -2.8383066 -1582.2785 0 1015100 -1582.2785 -1582.2785 -2.6287204 -3.6408548 -3.8296045 -0.41570198 -1582.2785 0 1015200 -1582.2785 -1582.2785 -0.031740529 -0.55098402 -0.10832475 0.56408718 -1582.2785 0 1015300 -1582.2785 -1582.2785 0.0057761261 0.023573527 0.020986181 -0.02723133 -1582.2785 0 1015400 -1582.2785 -1582.2785 -3.0414179e-05 -0.00024614054 -0.00014960565 0.00030450365 -1582.2785 0 1015500 -1582.2785 -1582.2785 8.3078291e-08 9.4178779e-08 7.8786113e-08 7.626998e-08 -1582.2785 0 1015510 -1582.2785 -1582.2785 8.4776548e-09 5.8781298e-08 -8.584091e-08 5.2492577e-08 -1582.2785 0 Loop time of 1.69526 on 1 procs for 788 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 = -1582.22580889 -1582.27851685 -1582.27851685 Force two-norm initial, final = 12.1819 1.54519e-10 Force max component initial, final = 11.7476 9.9097e-11 Final line search alpha, max atom move = 1 9.9097e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1627 | 1.1627 | 1.1627 | 0.0 | 68.58 Neigh | 0.30173 | 0.30173 | 0.30173 | 0.0 | 17.80 Comm | 0.066786 | 0.066786 | 0.066786 | 0.0 | 3.94 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.05 Other | | 0.163 | | | 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: 59444 ave 59444 max 59444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59444 Ave neighs/atom = 512.448 Neighbor list builds = 216 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015510 -1581.747 -1581.747 2465.8382 -704.83748 5.9416639 8096.4103 -1581.747 0 1015600 -1581.7806 -1581.7806 0.011059027 59.903305 19.538414 -79.408543 -1581.7806 0 1015700 -1581.7809 -1581.7809 -6.8456891 -1.392895 -10.76382 -8.3803526 -1581.7809 0 1015800 -1581.7809 -1581.7809 3.6990749 16.636844 2.8009331 -8.3405525 -1581.7809 0 1015900 -1581.7809 -1581.7809 -0.19916834 -0.22645512 -0.3092499 -0.061799993 -1581.7809 0 1016000 -1581.7809 -1581.7809 0.011471376 0.0013521209 0.010200248 0.02286176 -1581.7809 0 1016100 -1581.7809 -1581.7809 0.002848411 -0.014808415 0.0081661319 0.015187516 -1581.7809 0 1016200 -1581.7809 -1581.7809 0.0027179268 0.003774445 0.0023901744 0.001989161 -1581.7809 0 1016280 -1581.7809 -1581.7809 -2.3053361e-07 -1.8978623e-07 -6.9056607e-07 1.8875147e-07 -1581.7809 0 Loop time of 1.69759 on 1 procs for 770 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 = -1581.74698522 -1581.78088058 -1581.78088058 Force two-norm initial, final = 9.70346 1.92108e-09 Force max component initial, final = 9.34709 7.97458e-10 Final line search alpha, max atom move = 1 7.97458e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2891 | 1.2891 | 1.2891 | 0.0 | 75.94 Neigh | 0.18783 | 0.18783 | 0.18783 | 0.0 | 11.06 Comm | 0.094453 | 0.094453 | 0.094453 | 0.0 | 5.56 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.04 Other | | 0.1253 | | | 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: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 186 Dangerous builds = 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 : 1016280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016280 -1581.3839 -1581.3839 1899.3105 -489.83935 28.245837 6159.5249 -1581.3839 0 1016300 -1581.4016 -1581.4016 97.997146 -1055.3091 773.8378 575.46277 -1581.4016 0 1016400 -1581.4037 -1581.4037 -1.3791145 27.976339 -8.3151551 -23.798527 -1581.4037 0 1016500 -1581.4037 -1581.4037 -4.9502131 -5.1172438 -2.0806129 -7.6527826 -1581.4037 0 1016600 -1581.4037 -1581.4037 -0.60946504 -1.7524271 -0.05828626 -0.017681724 -1581.4037 0 1016700 -1581.4037 -1581.4037 -0.35000967 -0.53377806 -0.17327512 -0.34297583 -1581.4037 0 1016800 -1581.4037 -1581.4037 -0.013863238 0.0038122158 -0.039437341 -0.0059645872 -1581.4037 0 1016836 -1581.4037 -1581.4037 -0.066606118 -0.2025956 0.042872613 -0.040095367 -1581.4037 0 Loop time of 1.3271 on 1 procs for 556 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 = -1581.3838726 -1581.40369815 -1581.40369815 Force two-norm initial, final = 7.37522 0.000260141 Force max component initial, final = 7.11318 0.000234023 Final line search alpha, max atom move = 1 0.000234023 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9359 | 0.9359 | 0.9359 | 0.0 | 70.52 Neigh | 0.21768 | 0.21768 | 0.21768 | 0.0 | 16.40 Comm | 0.042253 | 0.042253 | 0.042253 | 0.0 | 3.18 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.05 Other | | 0.1305 | | | 9.83 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: 59398 ave 59398 max 59398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59398 Ave neighs/atom = 512.052 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 : 1016836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016836 -1581.1317 -1581.1317 1265.2426 -405.9121 32.771371 4168.8685 -1581.1317 0 1016900 -1581.141 -1581.141 19.95631 271.78984 44.063994 -255.9849 -1581.141 0 1017000 -1581.1412 -1581.1412 23.125069 24.604436 28.250556 16.520216 -1581.1412 0 1017100 -1581.1412 -1581.1412 -15.089646 -29.726674 -23.357569 7.8153044 -1581.1412 0 1017200 -1581.1412 -1581.1412 -0.14545888 0.069598267 -0.32593421 -0.1800407 -1581.1412 0 1017300 -1581.1412 -1581.1412 0.0049797278 0.0078774188 0.0010999025 0.0059618621 -1581.1412 0 1017400 -1581.1412 -1581.1412 6.6406023e-05 -0.0006171992 4.7765725e-05 0.00076865155 -1581.1412 0 1017490 -1581.1412 -1581.1412 4.5183872e-05 5.9655152e-05 8.9051094e-06 6.6991354e-05 -1581.1412 0 Loop time of 1.25973 on 1 procs for 654 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 = -1581.13168045 -1581.14123259 -1581.14123259 Force two-norm initial, final = 5.00518 1.04435e-07 Force max component initial, final = 4.81548 7.73824e-08 Final line search alpha, max atom move = 1 7.73824e-08 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88071 | 0.88071 | 0.88071 | 0.0 | 69.91 Neigh | 0.21839 | 0.21839 | 0.21839 | 0.0 | 17.34 Comm | 0.047127 | 0.047127 | 0.047127 | 0.0 | 3.74 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.05 Other | | 0.1127 | | | 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: 59391 ave 59391 max 59391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59391 Ave neighs/atom = 511.991 Neighbor list builds = 156 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 : 1017490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017490 -1580.9874 -1580.9874 713.6358 -259.69881 9.9091269 2390.6971 -1580.9874 0 1017500 -1580.9899 -1580.9899 453.69386 857.49351 86.814054 416.77403 -1580.9899 0 1017600 -1580.9906 -1580.9906 1.1677459 -4.0298012 -8.8669392 16.399978 -1580.9906 0 1017700 -1580.9906 -1580.9906 -0.55183153 6.5041793 -5.0462443 -3.1134296 -1580.9906 0 1017800 -1580.9906 -1580.9906 -3.3495747 5.9421119 -10.36845 -5.6223861 -1580.9906 0 1017900 -1580.9906 -1580.9906 0.47396428 0.55424379 -0.32097718 1.1886262 -1580.9906 0 1018000 -1580.9906 -1580.9906 0.10794605 0.24656713 0.060386935 0.016884087 -1580.9906 0 1018100 -1580.9906 -1580.9906 -0.0076711264 -0.031688425 0.015110486 -0.0064354397 -1580.9906 0 1018200 -1580.9906 -1580.9906 1.7868252e-06 -0.00032485875 0.00026578249 6.4436739e-05 -1580.9906 0 1018300 -1580.9906 -1580.9906 1.1887335e-06 2.7930397e-07 2.5397208e-06 7.471757e-07 -1580.9906 0 1018319 -1580.9906 -1580.9906 -1.0472178e-07 -2.2280194e-07 7.8506723e-08 -1.6987014e-07 -1580.9906 0 Loop time of 1.54595 on 1 procs for 829 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 = -1580.98743619 -1580.99060416 -1580.99060416 Force two-norm initial, final = 2.87267 3.65671e-10 Force max component initial, final = 2.76197 2.57429e-10 Final line search alpha, max atom move = 1 2.57429e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1464 | 1.1464 | 1.1464 | 0.0 | 74.16 Neigh | 0.18547 | 0.18547 | 0.18547 | 0.0 | 12.00 Comm | 0.061664 | 0.061664 | 0.061664 | 0.0 | 3.99 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.06 Other | | 0.1512 | | | 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: 59359 ave 59359 max 59359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59359 Ave neighs/atom = 511.716 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 : 1018319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018319 -1580.9476 -1580.9476 253.71192 35.816637 10.457921 714.86121 -1580.9476 0 1018400 -1580.9478 -1580.9478 -1.7158732 -16.202487 3.1093098 7.9455574 -1580.9478 0 1018500 -1580.9478 -1580.9478 1.045025 0.81289507 0.90983466 1.4123454 -1580.9478 0 1018600 -1580.9478 -1580.9478 -0.56767439 -0.19154279 -0.30409658 -1.2073838 -1580.9478 0 1018700 -1580.9478 -1580.9478 0.0012583845 -0.0162212 0.03880328 -0.018806927 -1580.9478 0 1018800 -1580.9478 -1580.9478 0.0178956 0.027937811 0.0077746177 0.017974371 -1580.9478 0 1018900 -1580.9478 -1580.9478 1.4712778e-05 6.7592017e-05 2.8342674e-05 -5.1796357e-05 -1580.9478 0 1019000 -1580.9478 -1580.9478 4.4020931e-06 -6.250647e-07 7.4709389e-06 6.3604051e-06 -1580.9478 0 1019011 -1580.9478 -1580.9478 -1.1980564e-07 4.128278e-07 -1.3151467e-07 -6.4073004e-07 -1580.9478 0 Loop time of 1.40289 on 1 procs for 692 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 = -1580.94757301 -1580.94784263 -1580.94784263 Force two-norm initial, final = 0.852586 1.2212e-09 Force max component initial, final = 0.825956 7.40308e-10 Final line search alpha, max atom move = 1 7.40308e-10 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0916 | 1.0916 | 1.0916 | 0.0 | 77.81 Neigh | 0.12119 | 0.12119 | 0.12119 | 0.0 | 8.64 Comm | 0.052073 | 0.052073 | 0.052073 | 0.0 | 3.71 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.05 Other | | 0.1371 | | | 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: 59375 ave 59375 max 59375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59375 Ave neighs/atom = 511.853 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 : 1019011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019011 -1581.0119 -1581.0119 -380.27722 41.928357 -110.39119 -1072.3688 -1581.0119 0 1019100 -1581.0125 -1581.0125 -14.696794 11.844262 -1.2872193 -54.647424 -1581.0125 0 1019200 -1581.0126 -1581.0126 3.3860082 2.3226962 5.2249235 2.6104048 -1581.0126 0 1019300 -1581.0126 -1581.0126 -0.095835416 0.057012664 0.48218018 -0.82669909 -1581.0126 0 1019400 -1581.0126 -1581.0126 0.03215808 -0.077064116 0.11677859 0.056759763 -1581.0126 0 1019500 -1581.0126 -1581.0126 0.037979581 -0.020426491 0.03139228 0.10297295 -1581.0126 0 1019600 -1581.0126 -1581.0126 0.0080828885 0.020341383 -0.033365321 0.037272603 -1581.0126 0 1019700 -1581.0126 -1581.0126 0.0017118259 0.011562515 -0.0066760714 0.00024903387 -1581.0126 0 1019800 -1581.0126 -1581.0126 -5.3167007e-07 -8.6551522e-07 -2.4523315e-07 -4.8426183e-07 -1581.0126 0 1019873 -1581.0126 -1581.0126 1.3416623e-07 2.4502572e-07 1.0103103e-07 5.6441944e-08 -1581.0126 0 Loop time of 1.67724 on 1 procs for 862 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 = -1581.01193429 -1581.01255301 -1581.01255301 Force two-norm initial, final = 1.28463 3.1806e-10 Force max component initial, final = 1.23906 2.83099e-10 Final line search alpha, max atom move = 1 2.83099e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2781 | 1.2781 | 1.2781 | 0.0 | 76.20 Neigh | 0.15747 | 0.15747 | 0.15747 | 0.0 | 9.39 Comm | 0.07112 | 0.07112 | 0.07112 | 0.0 | 4.24 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.06 Other | | 0.1693 | | | 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: 59359 ave 59359 max 59359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59359 Ave neighs/atom = 511.716 Neighbor list builds = 138 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 : 1019873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019873 -1581.1814 -1581.1814 -814.17472 260.94207 -45.62676 -2657.8395 -1581.1814 0 1019900 -1581.185 -1581.185 -77.752357 14.248663 -375.98161 128.47588 -1581.185 0 1020000 -1581.1854 -1581.1854 105.22839 150.19089 -48.243461 213.73774 -1581.1854 0 1020100 -1581.1855 -1581.1855 0.55893643 -1.4171357 4.0473554 -0.95341045 -1581.1855 0 1020200 -1581.1855 -1581.1855 0.29186823 0.98860735 0.30885207 -0.42185471 -1581.1855 0 1020300 -1581.1855 -1581.1855 -0.00055471762 -0.011663351 0.0044919816 0.0055072161 -1581.1855 0 1020400 -1581.1855 -1581.1855 -0.010768942 -0.0072617866 -0.013945249 -0.011099791 -1581.1855 0 1020500 -1581.1855 -1581.1855 0.0031628391 0.0039139846 0.001754668 0.0038198646 -1581.1855 0 1020524 -1581.1855 -1581.1855 0.0036548416 0.0057103595 0.0059338566 -0.00067969123 -1581.1855 0 Loop time of 1.46803 on 1 procs for 651 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 = -1581.18135481 -1581.18545693 -1581.18545693 Force two-norm initial, final = 3.18953 9.74749e-06 Force max component initial, final = 3.07084 6.85524e-06 Final line search alpha, max atom move = 1 6.85524e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98975 | 0.98975 | 0.98975 | 0.0 | 67.42 Neigh | 0.2909 | 0.2909 | 0.2909 | 0.0 | 19.82 Comm | 0.063447 | 0.063447 | 0.063447 | 0.0 | 4.32 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.05 Other | | 0.123 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59424 ave 59424 max 59424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59424 Ave neighs/atom = 512.276 Neighbor list builds = 174 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020524 -1581.4601 -1581.4601 -1335.0182 327.28303 -43.243425 -4289.0942 -1581.4601 0 1020600 -1581.4706 -1581.4706 113.9925 94.995727 207.08244 39.899345 -1581.4706 0 1020700 -1581.471 -1581.471 3.0749779 -0.20853074 4.411287 5.0221774 -1581.471 0 1020800 -1581.471 -1581.471 1.5049624 1.8719101 0.49785742 2.1451197 -1581.471 0 1020900 -1581.471 -1581.471 0.25841777 0.087409347 0.32860593 0.35923803 -1581.471 0 1021000 -1581.471 -1581.471 -0.027461566 -0.090690267 -0.15890871 0.16721428 -1581.471 0 1021100 -1581.471 -1581.471 -0.00064916674 -0.0015420451 0.0016415786 -0.0020470337 -1581.471 0 1021200 -1581.471 -1581.471 -2.2568027e-06 -8.0019385e-06 1.8616296e-06 -6.3009927e-07 -1581.471 0 1021221 -1581.471 -1581.471 2.447615e-07 3.8839434e-08 8.3121351e-07 -1.3576845e-07 -1581.471 0 Loop time of 1.47341 on 1 procs for 697 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 = -1581.46014937 -1581.47099627 -1581.47099627 Force two-norm initial, final = 5.13702 1.05269e-09 Force max component initial, final = 4.95502 9.60109e-10 Final line search alpha, max atom move = 1 9.60109e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0636 | 1.0636 | 1.0636 | 0.0 | 72.19 Neigh | 0.20216 | 0.20216 | 0.20216 | 0.0 | 13.72 Comm | 0.066254 | 0.066254 | 0.066254 | 0.0 | 4.50 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.05 Other | | 0.1404 | | | 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: 59392 ave 59392 max 59392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59392 Ave neighs/atom = 512 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 : 1021221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021221 -1581.8513 -1581.8513 -1830.8754 463.9141 -11.337562 -5945.2028 -1581.8513 0 1021300 -1581.8719 -1581.8719 18.874146 -685.07157 274.20095 467.49305 -1581.8719 0 1021400 -1581.8723 -1581.8723 2.2425723 2.5649712 -11.107456 15.270202 -1581.8723 0 1021500 -1581.8723 -1581.8723 2.4981602 2.5439882 2.5047575 2.4457348 -1581.8723 0 1021600 -1581.8723 -1581.8723 2.0708672 2.2267832 3.1478014 0.83801713 -1581.8723 0 1021700 -1581.8723 -1581.8723 0.47613417 -0.27504761 -0.12545719 1.8289073 -1581.8723 0 1021800 -1581.8723 -1581.8723 0.04074097 0.015236827 0.032821615 0.074164467 -1581.8723 0 1021900 -1581.8723 -1581.8723 0.0030182877 0.0054687814 0.0025241087 0.0010619731 -1581.8723 0 1022000 -1581.8723 -1581.8723 3.2466758e-07 3.5737845e-07 2.9884901e-07 3.1777526e-07 -1581.8723 0 1022061 -1581.8723 -1581.8723 2.531013e-07 1.2016473e-06 3.6936538e-07 -8.1170873e-07 -1581.8723 0 Loop time of 1.81467 on 1 procs for 840 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 = -1581.85129076 -1581.87225807 -1581.87225807 Force two-norm initial, final = 7.11716 1.73544e-09 Force max component initial, final = 6.86699 1.38758e-09 Final line search alpha, max atom move = 1 1.38758e-09 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2741 | 1.2741 | 1.2741 | 0.0 | 70.21 Neigh | 0.2671 | 0.2671 | 0.2671 | 0.0 | 14.72 Comm | 0.078357 | 0.078357 | 0.078357 | 0.0 | 4.32 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.05 Other | | 0.1941 | | | 10.70 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: 59384 ave 59384 max 59384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59384 Ave neighs/atom = 511.931 Neighbor list builds = 201 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 : 1022061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022061 -1582.3605 -1582.3605 -2341.1938 532.99012 -14.404215 -7542.1673 -1582.3605 0 1022100 -1582.3922 -1582.3922 12.364308 -311.92307 180.94663 168.06936 -1582.3922 0 1022200 -1582.3948 -1582.3948 -198.27247 -80.897225 -282.46392 -231.45626 -1582.3948 0 1022300 -1582.395 -1582.395 35.35472 40.915195 16.674476 48.474489 -1582.395 0 1022400 -1582.395 -1582.395 2.7160987 0.23388082 4.4278983 3.4865169 -1582.395 0 1022500 -1582.395 -1582.395 -0.38407709 -1.3230749 -1.367694 1.5385377 -1582.395 0 1022502 -1582.395 -1582.395 -0.1104169 -0.097998793 -0.079027506 -0.1542244 -1582.395 0 Loop time of 1.1798 on 1 procs for 441 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 = -1582.3604907 -1582.39496622 -1582.39496622 Force two-norm initial, final = 9.02563 0.000413191 Force max component initial, final = 8.70935 0.00017809 Final line search alpha, max atom move = 1 0.00017809 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7033 | 0.7033 | 0.7033 | 0.0 | 59.61 Neigh | 0.32334 | 0.32334 | 0.32334 | 0.0 | 27.41 Comm | 0.045886 | 0.045886 | 0.045886 | 0.0 | 3.89 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.04 Other | | 0.1066 | | | 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: 59360 ave 59360 max 59360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59360 Ave neighs/atom = 511.724 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 : 1022502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022502 -1582.9951 -1582.9951 -2824.2046 610.79144 7.0363853 -9090.4415 -1582.9951 0 1022600 -1583.0461 -1583.0461 -281.30967 -98.770856 -400.99161 -344.16653 -1583.0461 0 1022700 -1583.0465 -1583.0465 0.54617204 1.4275555 -7.2507034 7.4616641 -1583.0465 0 1022800 -1583.0465 -1583.0465 -4.3577991 -4.3422503 5.7489103 -14.480057 -1583.0465 0 1022900 -1583.0465 -1583.0465 1.8666807 2.809203 3.5752412 -0.78440207 -1583.0465 0 1023000 -1583.0465 -1583.0465 0.28070894 -0.78363982 1.3811636 0.244603 -1583.0465 0 1023100 -1583.0465 -1583.0465 0.88284637 1.8127724 -0.2777663 1.113533 -1583.0465 0 1023200 -1583.0465 -1583.0465 -0.090223281 -1.1537967 0.73757668 0.14555022 -1583.0465 0 1023300 -1583.0465 -1583.0465 0.32905875 0.4283016 0.23354715 0.32532751 -1583.0465 0 1023400 -1583.0465 -1583.0465 -0.0025979583 -0.0082888793 0.0083863316 -0.0078913271 -1583.0465 0 1023500 -1583.0465 -1583.0465 8.9511417e-07 -9.7235027e-06 5.2144997e-06 7.1943455e-06 -1583.0465 0 1023600 -1583.0465 -1583.0465 -1.1448106e-08 -5.12565e-07 2.6096718e-07 2.172535e-07 -1583.0465 0 1023627 -1583.0465 -1583.0465 -1.4449934e-07 -1.7248408e-08 2.8161182e-07 -6.9786142e-07 -1583.0465 0 Loop time of 2.30144 on 1 procs for 1125 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 = -1582.99513703 -1583.04654044 -1583.04654044 Force two-norm initial, final = 10.8798 8.8114e-10 Force max component initial, final = 10.4938 8.05596e-10 Final line search alpha, max atom move = 1 8.05596e-10 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7561 | 1.7561 | 1.7561 | 0.0 | 76.31 Neigh | 0.25261 | 0.25261 | 0.25261 | 0.0 | 10.98 Comm | 0.077187 | 0.077187 | 0.077187 | 0.0 | 3.35 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.0012677 | 0.0012677 | 0.0012677 | 0.0 | 0.06 Other | | 0.214 | | | 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: 59368 ave 59368 max 59368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59368 Ave neighs/atom = 511.793 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 : 1023627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023627 -1583.7627 -1583.7627 -3377.9078 544.38889 -27.744708 -10650.368 -1583.7627 0 1023700 -1583.8329 -1583.8329 -234.54517 -475.15622 123.61897 -352.09826 -1583.8329 0 1023800 -1583.8347 -1583.8347 -70.29691 28.200229 -84.297859 -154.7931 -1583.8347 0 1023900 -1583.8347 -1583.8347 -6.5440296 30.633123 -79.023102 28.75789 -1583.8347 0 1024000 -1583.8347 -1583.8347 -4.2126596 -2.6417463 -5.1449302 -4.8513023 -1583.8347 0 1024100 -1583.8347 -1583.8347 -0.13199053 -0.24340022 -0.053929347 -0.098642017 -1583.8347 0 1024200 -1583.8347 -1583.8347 -0.044586607 -0.75204937 0.23496219 0.38332737 -1583.8347 0 1024300 -1583.8347 -1583.8347 -0.10135535 -0.23919738 -0.080137502 0.015268828 -1583.8347 0 1024400 -1583.8347 -1583.8347 -0.00023296749 -0.00033898806 -0.00026264106 -9.7273361e-05 -1583.8347 0 1024500 -1583.8347 -1583.8347 -1.2229561e-05 -0.00016452251 7.3078216e-05 5.4755614e-05 -1583.8347 0 1024592 -1583.8347 -1583.8347 -2.4474954e-08 -1.9014446e-08 -5.4666422e-10 -5.3863751e-08 -1583.8347 0 Loop time of 2.59409 on 1 procs for 965 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 = -1583.76270647 -1583.83473252 -1583.83473252 Force two-norm initial, final = 12.7374 8.26386e-11 Force max component initial, final = 12.2897 6.2155e-11 Final line search alpha, max atom move = 1 6.2155e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8878 | 1.8878 | 1.8878 | 0.0 | 72.77 Neigh | 0.37613 | 0.37613 | 0.37613 | 0.0 | 14.50 Comm | 0.10675 | 0.10675 | 0.10675 | 0.0 | 4.11 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.04 Other | | 0.2221 | | | 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: 59408 ave 59408 max 59408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59408 Ave neighs/atom = 512.138 Neighbor list builds = 280 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 : 1024592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024592 -1584.6692 -1584.6692 -3904.7921 404.80173 18.9892 -12138.167 -1584.6692 0 1024600 -1584.7335 -1584.7335 -546.86038 -375.14398 429.07428 -1694.5114 -1584.7335 0 1024700 -1584.7645 -1584.7645 57.373437 -98.439026 207.78664 62.772695 -1584.7645 0 1024800 -1584.7648 -1584.7648 -25.595619 33.337625 -63.701755 -46.422725 -1584.7648 0 1024900 -1584.7649 -1584.7649 -2.151445 -14.881693 -3.0233383 11.450697 -1584.7649 0 1025000 -1584.7649 -1584.7649 -1.242237 -1.6478759 -0.5322966 -1.5465386 -1584.7649 0 1025100 -1584.7649 -1584.7649 1.2174222 0.28530436 3.8177412 -0.45077908 -1584.7649 0 1025200 -1584.7649 -1584.7649 -0.034763863 0.022297332 -0.059200435 -0.067388485 -1584.7649 0 1025300 -1584.7649 -1584.7649 -0.00037587891 0.0072249936 0.0078668269 -0.016219457 -1584.7649 0 1025316 -1584.7649 -1584.7649 0.00017430241 0.00022737508 -0.00064732335 0.00094285549 -1584.7649 0 Loop time of 1.90062 on 1 procs for 724 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 = -1584.66915936 -1584.76485817 -1584.76485817 Force two-norm initial, final = 14.5101 7.0797e-06 Force max component initial, final = 14.0001 1.32172e-06 Final line search alpha, max atom move = 1 1.32172e-06 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.24 | 1.24 | 1.24 | 0.0 | 65.24 Neigh | 0.43894 | 0.43894 | 0.43894 | 0.0 | 23.09 Comm | 0.067145 | 0.067145 | 0.067145 | 0.0 | 3.53 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.05 Other | | 0.1534 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1025316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025316 -1585.7173 -1585.7173 -4444.7924 179.03159 87.633452 -13601.042 -1585.7173 0 1025400 -1585.8374 -1585.8374 47.015516 -100.33006 238.95672 2.4198889 -1585.8374 0 1025500 -1585.8389 -1585.8389 -68.295573 -77.480358 -96.965392 -30.440971 -1585.8389 0 1025600 -1585.8389 -1585.8389 1.6889061 2.8772676 5.1467241 -2.9572735 -1585.8389 0 1025700 -1585.839 -1585.839 0.082365792 0.22974264 -0.12947671 0.14683144 -1585.839 0 1025800 -1585.839 -1585.839 0.045069653 -0.096228641 0.22078162 0.010655976 -1585.839 0 1025833 -1585.839 -1585.839 -0.030996794 -0.15931716 0.038645478 0.027681296 -1585.839 0 Loop time of 1.3751 on 1 procs for 517 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 = -1585.71729449 -1585.8389501 -1585.8389501 Force two-norm initial, final = 16.2495 0.000197807 Force max component initial, final = 15.6792 0.000183536 Final line search alpha, max atom move = 1 0.000183536 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82662 | 0.82662 | 0.82662 | 0.0 | 60.11 Neigh | 0.33134 | 0.33134 | 0.33134 | 0.0 | 24.10 Comm | 0.058431 | 0.058431 | 0.058431 | 0.0 | 4.25 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.05 Other | | 0.1579 | | | 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: 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 = 224 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025833 -1586.9016 -1586.9016 -4886.4568 -192.38271 166.95978 -14633.947 -1586.9016 0 1025900 -1587.0441 -1587.0441 4.7400184 -202.04519 230.7132 -14.447959 -1587.0441 0 1026000 -1587.0473 -1587.0473 21.705414 -183.19404 167.14912 81.161158 -1587.0473 0 1026100 -1587.0474 -1587.0474 -25.177911 16.338713 -0.89158879 -90.980858 -1587.0474 0 1026200 -1587.0474 -1587.0474 -4.7237789 5.3824563 -20.592648 1.0388547 -1587.0474 0 1026300 -1587.0474 -1587.0474 0.63372623 -2.9277861 6.0732523 -1.2442875 -1587.0474 0 1026400 -1587.0474 -1587.0474 -3.3259733 -3.0965309 -1.5719595 -5.3094294 -1587.0474 0 1026500 -1587.0474 -1587.0474 -0.21163962 -0.51555911 -0.23595564 0.11659589 -1587.0474 0 1026600 -1587.0474 -1587.0474 0.0050401976 0.0038927912 0.0034850633 0.0077427382 -1587.0474 0 1026700 -1587.0474 -1587.0474 -7.5946667e-05 -0.00015378811 -0.00023705733 0.00016300544 -1587.0474 0 1026760 -1587.0474 -1587.0474 8.4549768e-06 9.1491935e-06 8.2453148e-06 7.970422e-06 -1587.0474 0 Loop time of 2.13725 on 1 procs for 927 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 = -1586.90156089 -1587.04737529 -1587.04737529 Force two-norm initial, final = 17.5003 1.75614e-08 Force max component initial, final = 16.86 1.05333e-08 Final line search alpha, max atom move = 1 1.05333e-08 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4589 | 1.4589 | 1.4589 | 0.0 | 68.26 Neigh | 0.40872 | 0.40872 | 0.40872 | 0.0 | 19.12 Comm | 0.078651 | 0.078651 | 0.078651 | 0.0 | 3.68 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.01 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.05 Other | | 0.1895 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59612 ave 59612 max 59612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59612 Ave neighs/atom = 513.897 Neighbor list builds = 295 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 : 1026760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026760 -1588.1971 -1588.1971 -5164.6814 -600.66427 406.83386 -15300.214 -1588.1971 0 1026800 -1588.3503 -1588.3503 71.234596 258.52183 116.08508 -160.90312 -1588.3503 0 1026900 -1588.3605 -1588.3605 -22.497417 195.6658 -111.70528 -151.45278 -1588.3605 0 1027000 -1588.3607 -1588.3607 -5.9635775 -4.2977366 -2.5318885 -11.061108 -1588.3607 0 1027100 -1588.3607 -1588.3607 -15.771588 -21.994557 -10.773456 -14.546751 -1588.3607 0 1027200 -1588.3607 -1588.3607 1.1657418 0.76160347 0.3917929 2.3438291 -1588.3607 0 1027300 -1588.3607 -1588.3607 -0.3007074 -0.17149076 -0.042148055 -0.68848339 -1588.3607 0 1027400 -1588.3607 -1588.3607 0.14873874 0.17340898 0.33083597 -0.058028723 -1588.3607 0 1027468 -1588.3607 -1588.3607 0.067618915 0.09040106 0.052243245 0.060212439 -1588.3607 0 Loop time of 1.50001 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1588.19708861 -1588.36073837 -1588.36073837 Force two-norm initial, final = 18.3265 0.000352257 Force max component initial, final = 17.6166 0.000104009 Final line search alpha, max atom move = 1 0.000104009 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97986 | 0.97986 | 0.97986 | 0.0 | 65.32 Neigh | 0.33579 | 0.33579 | 0.33579 | 0.0 | 22.39 Comm | 0.059969 | 0.059969 | 0.059969 | 0.0 | 4.00 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.05 Other | | 0.1235 | | | 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: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 278 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027468 -1589.5496 -1589.5496 -5268.539 -1229.2387 728.85782 -15305.236 -1589.5496 0 1027500 -1589.7044 -1589.7044 61.277272 -127.66012 124.18101 187.31093 -1589.7044 0 1027600 -1589.7171 -1589.7171 139.3329 -13.28254 336.29778 94.983461 -1589.7171 0 1027700 -1589.7176 -1589.7176 10.880889 -35.538753 53.950995 14.230423 -1589.7176 0 1027800 -1589.7177 -1589.7177 -4.9413581 1.0181601 -4.3119971 -11.530237 -1589.7177 0 1027900 -1589.7177 -1589.7177 -2.127791 -8.6496603 3.9281916 -1.6619043 -1589.7177 0 1028000 -1589.7177 -1589.7177 0.85221193 1.0469734 0.79999582 0.70966659 -1589.7177 0 1028100 -1589.7177 -1589.7177 -0.10832644 -0.1316338 0.16311131 -0.35645682 -1589.7177 0 1028200 -1589.7177 -1589.7177 0.38405502 0.20750214 0.62272652 0.32193641 -1589.7177 0 1028205 -1589.7177 -1589.7177 -0.21321241 -0.3092282 -0.16141951 -0.16898951 -1589.7177 0 Loop time of 1.57147 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.54963082 -1589.71767016 -1589.71767016 Force two-norm initial, final = 18.4003 0.000532531 Force max component initial, final = 17.6112 0.000355551 Final line search alpha, max atom move = 1 0.000355551 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0798 | 1.0798 | 1.0798 | 0.0 | 68.71 Neigh | 0.2884 | 0.2884 | 0.2884 | 0.0 | 18.35 Comm | 0.061633 | 0.061633 | 0.061633 | 0.0 | 3.92 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.06 Other | | 0.1406 | | | 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: 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 : 1028205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028205 -1590.8658 -1590.8658 -5023.3679 -1993.5126 1215.6926 -14292.284 -1590.8658 0 1028300 -1591.0126 -1591.0126 -507.31843 -135.86697 -1119.9817 -266.10666 -1591.0126 0 1028400 -1591.0141 -1591.0141 -21.440982 80.075719 88.446859 -232.84552 -1591.0141 0 1028500 -1591.0141 -1591.0141 -30.488325 -59.774752 -24.228674 -7.4615489 -1591.0141 0 1028600 -1591.0141 -1591.0141 -0.88257151 -19.808044 11.721592 5.4387382 -1591.0141 0 1028700 -1591.0141 -1591.0141 2.5955947 0.047415365 0.22701655 7.5123521 -1591.0141 0 1028800 -1591.0141 -1591.0141 -0.3333227 0.24892827 -0.31497918 -0.93391718 -1591.0141 0 1028900 -1591.0141 -1591.0141 0.53003316 0.90548925 0.13566087 0.54894937 -1591.0141 0 1029000 -1591.0141 -1591.0141 -0.029740084 -0.12216644 -0.0084865455 0.041432733 -1591.0141 0 1029100 -1591.0141 -1591.0141 -0.013219265 -0.084078097 0.024002348 0.020417953 -1591.0141 0 1029200 -1591.0141 -1591.0141 -0.0011311326 0.0061427969 -0.0091928889 -0.00034330578 -1591.0141 0 1029257 -1591.0141 -1591.0141 0.081892066 0.10674503 0.079406121 0.059525047 -1591.0141 0 Loop time of 2.03025 on 1 procs for 1052 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.86584865 -1591.01414348 -1591.01414348 Force two-norm initial, final = 17.3367 0.000171233 Force max component initial, final = 16.4352 0.000122671 Final line search alpha, max atom move = 1 0.000122671 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4496 | 1.4496 | 1.4496 | 0.0 | 71.40 Neigh | 0.321 | 0.321 | 0.321 | 0.0 | 15.81 Comm | 0.07822 | 0.07822 | 0.07822 | 0.0 | 3.85 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0011837 | 0.0011837 | 0.0011837 | 0.0 | 0.06 Other | | 0.18 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 273 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 : 1029257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029257 -1592.0015 -1592.0015 -4350.6344 -2843.9763 1851.2695 -12059.196 -1592.0015 0 1029300 -1592.0998 -1592.0998 -338.9971 929.54896 -785.40411 -1161.1362 -1592.0998 0 1029400 -1592.1055 -1592.1055 3.6871545 225.83323 -141.95939 -72.812378 -1592.1055 0 1029500 -1592.1055 -1592.1055 -3.7586234 1.0039827 -19.184428 6.9045753 -1592.1055 0 1029600 -1592.1056 -1592.1056 27.751621 8.8930204 36.285044 38.076797 -1592.1056 0 1029700 -1592.1056 -1592.1056 2.2394488 4.1119418 0.56313419 2.0432705 -1592.1056 0 1029800 -1592.1056 -1592.1056 0.54964758 0.30599462 0.26442065 1.0785275 -1592.1056 0 1029900 -1592.1056 -1592.1056 -0.099332865 -0.21641865 -0.071410674 -0.010169272 -1592.1056 0 1030000 -1592.1056 -1592.1056 -0.004329885 0.0063132622 -0.080904534 0.061601616 -1592.1056 0 1030100 -1592.1056 -1592.1056 4.1189349e-05 -0.0001424961 0.00018431486 8.174928e-05 -1592.1056 0 1030200 -1592.1056 -1592.1056 6.473112e-08 -7.0829452e-07 -3.437059e-07 1.2461938e-06 -1592.1056 0 1030271 -1592.1056 -1592.1056 -3.2877489e-08 1.65224e-08 -5.6896685e-08 -5.8258182e-08 -1592.1056 0 Loop time of 1.99757 on 1 procs for 1014 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 = -1592.00149101 -1592.10555207 -1592.10555207 Force two-norm initial, final = 14.9667 1.1376e-10 Force max component initial, final = 13.8595 6.69635e-11 Final line search alpha, max atom move = 1 6.69635e-11 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4596 | 1.4596 | 1.4596 | 0.0 | 73.07 Neigh | 0.27942 | 0.27942 | 0.27942 | 0.0 | 13.99 Comm | 0.075458 | 0.075458 | 0.075458 | 0.0 | 3.78 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0011249 | 0.0011249 | 0.0011249 | 0.0 | 0.06 Other | | 0.1817 | | | 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: 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 = 247 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 : 1030271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030271 -1592.7965 -1592.7965 -3096.9884 -3756.9753 2679.8793 -8213.8692 -1592.7965 0 1030300 -1592.8393 -1592.8393 -600.91022 -2112.7083 -342.31782 652.29542 -1592.8393 0 1030400 -1592.8445 -1592.8445 -59.530582 -9.2926572 18.165343 -187.46443 -1592.8445 0 1030500 -1592.8445 -1592.8445 -0.18092665 -4.6351111 -1.1997093 5.2920405 -1592.8445 0 1030600 -1592.8445 -1592.8445 -6.5339335 -2.9332948 -4.6301563 -12.03835 -1592.8445 0 1030700 -1592.8446 -1592.8446 -0.16251042 -0.23346244 0.14638561 -0.40045443 -1592.8446 0 1030800 -1592.8446 -1592.8446 0.0064044191 0.16043661 -0.026391287 -0.11483207 -1592.8446 0 1030900 -1592.8446 -1592.8446 -0.013329181 -0.0090876285 0.11677116 -0.14767108 -1592.8446 0 1031000 -1592.8446 -1592.8446 -0.039204924 -0.83468557 0.52283138 0.19423943 -1592.8446 0 1031100 -1592.8446 -1592.8446 0.0093013871 -0.05126481 0.11259139 -0.033422422 -1592.8446 0 1031200 -1592.8446 -1592.8446 0.0045663267 0.01019092 0.0014988484 0.0020092119 -1592.8446 0 1031300 -1592.8446 -1592.8446 0.0014539638 0.0042243615 0.0016987798 -0.0015612499 -1592.8446 0 1031400 -1592.8446 -1592.8446 2.1931266e-05 -4.0090646e-05 -2.2114359e-05 0.0001279988 -1592.8446 0 1031419 -1592.8446 -1592.8446 1.7509964e-07 3.6526503e-07 -6.7654076e-08 2.2768795e-07 -1592.8446 0 Loop time of 2.66082 on 1 procs for 1148 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 = -1592.79653056 -1592.8445513 -1592.8445513 Force two-norm initial, final = 11.1847 5.72084e-09 Force max component initial, final = 9.43579 1.20582e-09 Final line search alpha, max atom move = 1 1.20582e-09 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9444 | 1.9444 | 1.9444 | 0.0 | 73.07 Neigh | 0.34553 | 0.34553 | 0.34553 | 0.0 | 12.99 Comm | 0.11339 | 0.11339 | 0.11339 | 0.0 | 4.26 Output | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.01 Modify | 0.0015197 | 0.0015197 | 0.0015197 | 0.0 | 0.06 Other | | 0.2556 | | | 9.61 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: 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 = 268 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 : 1031419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031419 -1593.1391 -1593.1391 -1256.5652 -3889.4828 3496.4797 -3376.6925 -1593.1391 0 1031500 -1593.148 -1593.148 -30.73501 -28.588551 11.688678 -75.305157 -1593.148 0 1031600 -1593.1481 -1593.1481 -34.468337 -34.664732 -52.601666 -16.138613 -1593.1481 0 1031700 -1593.1481 -1593.1481 -1.1707454 -1.2124722 3.433037 -5.7328009 -1593.1481 0 1031800 -1593.1481 -1593.1481 -0.51427982 0.61901901 -1.659299 -0.50255943 -1593.1481 0 1031900 -1593.1481 -1593.1481 -0.33366377 -0.055665644 -0.17559272 -0.76973296 -1593.1481 0 1032000 -1593.1481 -1593.1481 -0.24212606 0.10329775 -0.11335388 -0.71632207 -1593.1481 0 1032100 -1593.1481 -1593.1481 -0.056759951 -0.12439919 -0.069139033 0.023258366 -1593.1481 0 1032127 -1593.1481 -1593.1481 0.011727629 0.020494416 0.015355908 -0.00066743601 -1593.1481 0 Loop time of 1.55874 on 1 procs for 708 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 = -1593.13912662 -1593.14811661 -1593.14811661 Force two-norm initial, final = 7.24698 3.24714e-05 Force max component initial, final = 4.46676 2.3539e-05 Final line search alpha, max atom move = 1 2.3539e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0987 | 1.0987 | 1.0987 | 0.0 | 70.49 Neigh | 0.25123 | 0.25123 | 0.25123 | 0.0 | 16.12 Comm | 0.062953 | 0.062953 | 0.062953 | 0.0 | 4.04 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.06 Other | | 0.1447 | | | 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 = 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 : 1032127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032127 -1593.0464 -1593.0464 434.82398 -3873.1849 4023.6911 1153.9658 -1593.0464 0 1032200 -1593.0485 -1593.0485 18.495165 -29.510132 66.968737 18.026891 -1593.0485 0 1032300 -1593.0485 -1593.0485 2.1038021 1.1626705 0.36057909 4.7881567 -1593.0485 0 1032400 -1593.0485 -1593.0485 -0.29750537 -0.75304073 -2.0570988 1.9176234 -1593.0485 0 1032500 -1593.0485 -1593.0485 -0.57476033 -1.8952814 -0.33737378 0.50837422 -1593.0485 0 1032600 -1593.0485 -1593.0485 -0.17141427 -0.2688433 -0.10289134 -0.14250817 -1593.0485 0 1032700 -1593.0485 -1593.0485 -0.036525754 -0.062481314 0.057780529 -0.10487648 -1593.0485 0 1032746 -1593.0485 -1593.0485 -0.11553088 -0.090263385 -0.16252833 -0.09380092 -1593.0485 0 Loop time of 1.32496 on 1 procs for 619 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 = -1593.04640444 -1593.04851311 -1593.04851311 Force two-norm initial, final = 6.56121 0.000249571 Force max component initial, final = 4.62035 0.000186587 Final line search alpha, max atom move = 1 0.000186587 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0033 | 1.0033 | 1.0033 | 0.0 | 75.72 Neigh | 0.15164 | 0.15164 | 0.15164 | 0.0 | 11.45 Comm | 0.047233 | 0.047233 | 0.047233 | 0.0 | 3.56 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.06 Other | | 0.1218 | | | 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: 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 = 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 : 1032746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032746 -1592.6531 -1592.6531 1707.3686 -3503.5536 4147.9093 4477.75 -1592.6531 0 1032800 -1592.6665 -1592.6665 -203.59525 -176.0483 -284.97673 -149.76071 -1592.6665 0 1032900 -1592.667 -1592.667 15.44411 -14.014848 51.463789 8.8833876 -1592.667 0 1033000 -1592.667 -1592.667 10.203508 18.722403 16.166637 -4.2785175 -1592.667 0 1033100 -1592.667 -1592.667 -4.0767931 -1.0199526 -7.7405117 -3.4699149 -1592.667 0 1033200 -1592.667 -1592.667 -1.0118743 -1.858027 -0.81978405 -0.35781175 -1592.667 0 1033300 -1592.667 -1592.667 -0.00024249471 0.00049799776 -0.0025752373 0.0013497554 -1592.667 0 1033400 -1592.667 -1592.667 0.00029319483 0.00031997465 -0.00028713381 0.00084674364 -1592.667 0 1033500 -1592.667 -1592.667 3.9159557e-07 1.3947963e-06 7.5662557e-07 -9.7663513e-07 -1592.667 0 1033525 -1592.667 -1592.667 -1.3561995e-07 -9.8201935e-07 5.9456219e-07 -1.9402689e-08 -1592.667 0 Loop time of 1.84016 on 1 procs for 779 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 = -1592.65310096 -1592.66698484 -1592.66698484 Force two-norm initial, final = 8.23397 1.40018e-09 Force max component initial, final = 5.14194 1.12814e-09 Final line search alpha, max atom move = 1 1.12814e-09 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2963 | 1.2963 | 1.2963 | 0.0 | 70.44 Neigh | 0.29058 | 0.29058 | 0.29058 | 0.0 | 15.79 Comm | 0.086617 | 0.086617 | 0.086617 | 0.0 | 4.71 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.05 Other | | 0.1655 | | | 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: 59796 ave 59796 max 59796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59796 Ave neighs/atom = 515.483 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 : 1033525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033525 -1592.1223 -1592.1223 2457.4775 -2855.9752 3915.8115 6312.5961 -1592.1223 0 1033600 -1592.1465 -1592.1465 -125.45456 -268.21151 -86.620555 -21.531624 -1592.1465 0 1033700 -1592.1475 -1592.1475 -36.917649 -48.998574 -64.691278 2.9369039 -1592.1475 0 1033800 -1592.1475 -1592.1475 39.367067 39.881609 29.092523 49.12707 -1592.1475 0 1033900 -1592.1475 -1592.1475 0.82978502 0.26909643 1.0119658 1.2082929 -1592.1475 0 1034000 -1592.1475 -1592.1475 2.5031632 4.0844498 5.1821248 -1.7570849 -1592.1475 0 1034100 -1592.1475 -1592.1475 0.031878589 0.073978436 -0.069251817 0.090909149 -1592.1475 0 1034200 -1592.1475 -1592.1475 0.042646802 0.33516247 -0.25191609 0.044694025 -1592.1475 0 1034208 -1592.1475 -1592.1475 0.019980678 0.059671576 0.035244859 -0.0349744 -1592.1475 0 Loop time of 1.46468 on 1 procs for 683 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 = -1592.12231053 -1592.14749607 -1592.14749607 Force two-norm initial, final = 9.39691 0.000158461 Force max component initial, final = 7.25002 6.85616e-05 Final line search alpha, max atom move = 1 6.85616e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0065 | 1.0065 | 1.0065 | 0.0 | 68.72 Neigh | 0.27943 | 0.27943 | 0.27943 | 0.0 | 19.08 Comm | 0.054926 | 0.054926 | 0.054926 | 0.0 | 3.75 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.05 Other | | 0.1229 | | | 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: 59692 ave 59692 max 59692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59692 Ave neighs/atom = 514.586 Neighbor list builds = 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 : 1034208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034208 -1591.5796 -1591.5796 2651.3081 -2329.8263 3454.2365 6829.514 -1591.5796 0 1034300 -1591.6069 -1591.6069 27.936736 27.924433 37.999851 17.885925 -1591.6069 0 1034400 -1591.6072 -1591.6072 -14.178907 -20.966332 12.226346 -33.796734 -1591.6072 0 1034500 -1591.6072 -1591.6072 -0.77651804 -0.95206716 -0.5791971 -0.79828985 -1591.6072 0 1034600 -1591.6072 -1591.6072 -0.37550065 -0.37745373 -0.36255093 -0.38649728 -1591.6072 0 1034700 -1591.6072 -1591.6072 -0.076510312 -0.11856588 -0.060735814 -0.05022924 -1591.6072 0 1034800 -1591.6072 -1591.6072 -0.18817194 -0.14446963 -0.24036202 -0.17968417 -1591.6072 0 1034887 -1591.6072 -1591.6072 0.019876413 0.0088377286 0.01027751 0.040514001 -1591.6072 0 Loop time of 1.38534 on 1 procs for 679 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 = -1591.57960856 -1591.60719132 -1591.60719132 Force two-norm initial, final = 9.47081 7.20485e-05 Force max component initial, final = 7.84541 4.65382e-05 Final line search alpha, max atom move = 1 4.65382e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94226 | 0.94226 | 0.94226 | 0.0 | 68.02 Neigh | 0.26065 | 0.26065 | 0.26065 | 0.0 | 18.81 Comm | 0.06229 | 0.06229 | 0.06229 | 0.0 | 4.50 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.06 Other | | 0.1192 | | | 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: 59724 ave 59724 max 59724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59724 Ave neighs/atom = 514.862 Neighbor list builds = 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 : 1034887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034887 -1591.0997 -1591.0997 2274.4321 -1859.2858 2728.1913 5954.391 -1591.0997 0 1034900 -1591.1173 -1591.1173 -391.69675 -589.44203 32.16338 -617.81161 -1591.1173 0 1035000 -1591.1213 -1591.1213 28.301692 83.523307 2.9554431 -1.5736729 -1591.1213 0 1035100 -1591.1215 -1591.1215 2.5431225 1.124103 3.261256 3.2440085 -1591.1215 0 1035200 -1591.1216 -1591.1216 2.2743979 5.8272937 -0.42850253 1.4244026 -1591.1216 0 1035300 -1591.1216 -1591.1216 -7.2296667 -1.5211002 -3.5180493 -16.649851 -1591.1216 0 1035400 -1591.1216 -1591.1216 0.14891861 -0.1049987 0.16587763 0.38587691 -1591.1216 0 1035500 -1591.1216 -1591.1216 0.12645406 0.32371611 -0.1014173 0.15706337 -1591.1216 0 1035600 -1591.1216 -1591.1216 0.014528418 -0.1357464 0.075641509 0.10369014 -1591.1216 0 1035700 -1591.1216 -1591.1216 -0.022026731 -0.018880135 -0.012492188 -0.03470787 -1591.1216 0 1035800 -1591.1216 -1591.1216 -0.031592092 -0.015271963 -0.011926569 -0.067577744 -1591.1216 0 1035900 -1591.1216 -1591.1216 -0.0054138532 0.00044854545 0.01470602 -0.031396125 -1591.1216 0 1036000 -1591.1216 -1591.1216 8.4359795e-05 0.00071462957 0.00087693916 -0.0013384894 -1591.1216 0 1036100 -1591.1216 -1591.1216 1.0949332e-05 -1.2526957e-06 3.2987577e-06 3.0801934e-05 -1591.1216 0 1036196 -1591.1216 -1591.1216 -3.3432263e-08 -4.7098892e-08 -2.5583932e-08 -2.7613966e-08 -1591.1216 0 Loop time of 2.24207 on 1 procs for 1309 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.09965928 -1591.12155215 -1591.12155215 Force two-norm initial, final = 8.08673 8.73338e-11 Force max component initial, final = 6.84172 5.41346e-11 Final line search alpha, max atom move = 1 5.41346e-11 Iterations, force evaluations = 1309 2618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7505 | 1.7505 | 1.7505 | 0.0 | 78.07 Neigh | 0.19106 | 0.19106 | 0.19106 | 0.0 | 8.52 Comm | 0.082829 | 0.082829 | 0.082829 | 0.0 | 3.69 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.01 Modify | 0.0014558 | 0.0014558 | 0.0014558 | 0.0 | 0.06 Other | | 0.2159 | | | 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: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 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 : 1036196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036196 -1590.7217 -1590.7217 1813.6054 -1327.9026 2024.0233 4744.6954 -1590.7217 0 1036200 -1590.7247 -1590.7247 -3239.3529 -5778.3213 -4776.2171 836.47979 -1590.7247 0 1036300 -1590.7355 -1590.7355 -88.031119 -101.91396 32.359524 -194.53891 -1590.7355 0 1036400 -1590.7355 -1590.7355 -20.813429 -15.771636 -37.869612 -8.799038 -1590.7355 0 1036500 -1590.7355 -1590.7355 -5.7893859 -10.775971 -0.50599311 -6.0861941 -1590.7355 0 1036600 -1590.7355 -1590.7355 -1.6254968 -0.7303071 -2.8382235 -1.3079598 -1590.7355 0 1036700 -1590.7355 -1590.7355 -0.10455651 -0.090378925 -0.0056269208 -0.21766368 -1590.7355 0 1036800 -1590.7355 -1590.7355 -0.0036583346 -0.0040349195 -0.0035900695 -0.0033500147 -1590.7355 0 1036900 -1590.7355 -1590.7355 8.7346202e-05 -0.0018860882 0.0036007229 -0.0014525961 -1590.7355 0 1037000 -1590.7355 -1590.7355 4.8495151e-08 3.9902602e-08 6.6638648e-08 3.8944205e-08 -1590.7355 0 Loop time of 1.50596 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.72170695 -1590.73554793 -1590.73554793 Force two-norm initial, final = 6.33235 1.27933e-10 Force max component initial, final = 5.4529 7.65953e-11 Final line search alpha, max atom move = 1 7.65953e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0815 | 1.0815 | 1.0815 | 0.0 | 71.81 Neigh | 0.22952 | 0.22952 | 0.22952 | 0.0 | 15.24 Comm | 0.057842 | 0.057842 | 0.057842 | 0.0 | 3.84 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.06 Other | | 0.136 | | | 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: 59748 ave 59748 max 59748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59748 Ave neighs/atom = 515.069 Neighbor list builds = 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 : 1037000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037000 -1590.4683 -1590.4683 1222.7246 -812.28111 1283.9099 3196.545 -1590.4683 0 1037100 -1590.4746 -1590.4746 -70.642297 -124.99109 16.132922 -103.06872 -1590.4746 0 1037200 -1590.4746 -1590.4746 -4.9746102 -3.6424418 -6.7659029 -4.515486 -1590.4746 0 1037300 -1590.4746 -1590.4746 0.047710133 1.4763762 0.85774149 -2.1909873 -1590.4746 0 1037400 -1590.4746 -1590.4746 0.0025874433 0.72211756 -0.44859577 -0.26575946 -1590.4746 0 1037500 -1590.4746 -1590.4746 0.0087577103 0.021995165 -0.11030737 0.11458533 -1590.4746 0 1037600 -1590.4746 -1590.4746 0.00705352 -0.017048697 -0.033301422 0.071510679 -1590.4746 0 1037700 -1590.4746 -1590.4746 -0.0018550563 0.0042111798 -0.0086186328 -0.0011577158 -1590.4746 0 1037800 -1590.4746 -1590.4746 -0.00011623046 -9.3008412e-05 -0.00012936672 -0.00012631626 -1590.4746 0 1037827 -1590.4746 -1590.4746 -1.3004704e-06 -1.5698831e-06 -6.1582524e-07 -1.7157028e-06 -1590.4746 0 Loop time of 1.54817 on 1 procs for 827 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.46827944 -1590.47463383 -1590.47463383 Force two-norm initial, final = 4.21162 3.08013e-09 Force max component initial, final = 3.67429 1.97209e-09 Final line search alpha, max atom move = 1 1.97209e-09 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1605 | 1.1605 | 1.1605 | 0.0 | 74.96 Neigh | 0.17841 | 0.17841 | 0.17841 | 0.0 | 11.52 Comm | 0.058783 | 0.058783 | 0.058783 | 0.0 | 3.80 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.06 Other | | 0.1493 | | | 9.64 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: 59748 ave 59748 max 59748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59748 Ave neighs/atom = 515.069 Neighbor list builds = 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 : 1037827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037827 -1590.3498 -1590.3498 545.75579 -431.12828 579.36335 1489.0323 -1590.3498 0 1037900 -1590.3512 -1590.3512 -9.033946 -3.0323978 -29.514598 5.4451583 -1590.3512 0 1038000 -1590.3513 -1590.3513 -7.4992863 1.2042391 -6.4588249 -17.243273 -1590.3513 0 1038100 -1590.3513 -1590.3513 -3.0523116 0.20148394 -2.2494766 -7.1089423 -1590.3513 0 1038200 -1590.3513 -1590.3513 -0.1317555 -0.68930098 -0.81573464 1.1097691 -1590.3513 0 1038236 -1590.3513 -1590.3513 0.099351417 0.10270481 -0.11286449 0.30821393 -1590.3513 0 Loop time of 0.787387 on 1 procs for 409 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.34983019 -1590.3512566 -1590.3512566 Force two-norm initial, final = 1.97092 0.000819146 Force max component initial, final = 1.71178 0.000354316 Final line search alpha, max atom move = 1 0.000354316 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55871 | 0.55871 | 0.55871 | 0.0 | 70.96 Neigh | 0.12612 | 0.12612 | 0.12612 | 0.0 | 16.02 Comm | 0.030739 | 0.030739 | 0.030739 | 0.0 | 3.90 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.06 Other | | 0.07124 | | | 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: 59676 ave 59676 max 59676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59676 Ave neighs/atom = 514.448 Neighbor list builds = 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 : 1038236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038236 -1590.3701 -1590.3701 -97.246874 7.432956 -85.85213 -213.32145 -1590.3701 0 1038300 -1590.3701 -1590.3701 -2.717225 -3.3407337 -3.1128371 -1.6981042 -1590.3701 0 1038400 -1590.3701 -1590.3701 0.48791839 0.98339479 -0.048487918 0.5288483 -1590.3701 0 1038499 -1590.3701 -1590.3701 0.49993883 0.213117 0.69426825 0.59243123 -1590.3701 0 Loop time of 0.483779 on 1 procs for 263 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 = -1590.37007245 -1590.37009796 -1590.37009796 Force two-norm initial, final = 0.272412 0.00111004 Force max component initial, final = 0.245245 0.000798159 Final line search alpha, max atom move = 1 0.000798159 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36504 | 0.36504 | 0.36504 | 0.0 | 75.46 Neigh | 0.052278 | 0.052278 | 0.052278 | 0.0 | 10.81 Comm | 0.018521 | 0.018521 | 0.018521 | 0.0 | 3.83 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.07 Other | | 0.04756 | | | 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: 59668 ave 59668 max 59668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59668 Ave neighs/atom = 514.379 Neighbor list builds = 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 : 1038499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038499 -1590.5275 -1590.5275 -698.43282 479.49923 -720.42906 -1854.3686 -1590.5275 0 1038500 -1590.5276 -1590.5276 325.80251 660.22468 227.61447 89.568402 -1590.5276 0 1038600 -1590.5297 -1590.5297 -14.662035 18.818431 -53.679843 -9.1246939 -1590.5297 0 1038700 -1590.5297 -1590.5297 -1.1494365 -2.3749361 1.0596769 -2.1330503 -1590.5297 0 1038800 -1590.5297 -1590.5297 0.14558799 0.36632018 -0.1037407 0.17418449 -1590.5297 0 1038900 -1590.5297 -1590.5297 -0.012867565 -0.27479084 0.093913763 0.14227438 -1590.5297 0 1039000 -1590.5297 -1590.5297 -0.099964034 -0.099975189 -0.13727594 -0.062640975 -1590.5297 0 1039100 -1590.5297 -1590.5297 -0.0047997301 0.0096917223 0.0015993182 -0.025690231 -1590.5297 0 1039200 -1590.5297 -1590.5297 0.019364368 0.017478616 0.032014415 0.008600072 -1590.5297 0 1039300 -1590.5297 -1590.5297 -2.3933584e-05 -5.4487585e-05 -4.4948699e-05 2.7635532e-05 -1590.5297 0 1039400 -1590.5297 -1590.5297 1.7410207e-06 -8.3498693e-06 -1.3126959e-05 2.669989e-05 -1590.5297 0 1039424 -1590.5297 -1590.5297 2.5149714e-05 4.1817159e-05 1.1161099e-05 2.2470883e-05 -1590.5297 0 Loop time of 1.69649 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.52752283 -1590.5297414 -1590.5297414 Force two-norm initial, final = 2.43484 5.63045e-08 Force max component initial, final = 2.13186 4.80703e-08 Final line search alpha, max atom move = 1 4.80703e-08 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2982 | 1.2982 | 1.2982 | 0.0 | 76.52 Neigh | 0.16426 | 0.16426 | 0.16426 | 0.0 | 9.68 Comm | 0.063738 | 0.063738 | 0.063738 | 0.0 | 3.76 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.07 Other | | 0.169 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 138 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039424 -1590.8179 -1590.8179 -1324.9274 894.33656 -1388.8908 -3480.2279 -1590.8179 0 1039500 -1590.8254 -1590.8254 -150.41137 -193.61913 -186.73676 -70.878228 -1590.8254 0 1039600 -1590.8256 -1590.8256 3.8122756 -15.146378 16.07463 10.508575 -1590.8256 0 1039700 -1590.8256 -1590.8256 -1.3520515 -2.5829279 -0.67525286 -0.79797382 -1590.8256 0 1039800 -1590.8256 -1590.8256 0.051867176 0.018161709 -0.086285022 0.22372484 -1590.8256 0 1039900 -1590.8256 -1590.8256 -0.060088251 -0.12397581 0.13536097 -0.19164991 -1590.8256 0 1040000 -1590.8256 -1590.8256 0.0053544702 0.00037827272 0.010455328 0.0052298101 -1590.8256 0 1040100 -1590.8256 -1590.8256 0.00055025953 0.00013718148 0.00061860579 0.00089499133 -1590.8256 0 1040155 -1590.8256 -1590.8256 7.7009651e-06 -4.6919527e-05 2.0730211e-05 4.9292211e-05 -1590.8256 0 Loop time of 1.35864 on 1 procs for 731 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.81785901 -1590.82556573 -1590.82556573 Force two-norm initial, final = 4.57658 8.57414e-08 Force max component initial, final = 4.00073 5.66656e-08 Final line search alpha, max atom move = 1 5.66656e-08 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98247 | 0.98247 | 0.98247 | 0.0 | 72.31 Neigh | 0.19787 | 0.19787 | 0.19787 | 0.0 | 14.56 Comm | 0.052725 | 0.052725 | 0.052725 | 0.0 | 3.88 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.06 Other | | 0.1245 | | | 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: 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 = 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 : 1040155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040155 -1591.2276 -1591.2276 -1757.9296 1402.3467 -1979.7445 -4696.3909 -1591.2276 0 1040200 -1591.2419 -1591.2419 -59.716228 -87.837285 -83.972413 -7.3389862 -1591.2419 0 1040300 -1591.2425 -1591.2425 -21.494182 -63.79027 10.445387 -11.137663 -1591.2425 0 1040400 -1591.2425 -1591.2425 1.5736478 4.962695 -9.4317621 9.1900107 -1591.2425 0 1040500 -1591.2425 -1591.2425 -0.28749376 -1.2019197 -0.19013014 0.52956854 -1591.2425 0 1040600 -1591.2425 -1591.2425 -0.045709954 0.35801079 -0.35569091 -0.13944974 -1591.2425 0 1040700 -1591.2425 -1591.2425 -0.023972706 0.080677127 -0.1585146 0.0059193539 -1591.2425 0 1040800 -1591.2425 -1591.2425 0.026138743 0.056847689 0.0060340507 0.01553449 -1591.2425 0 1040900 -1591.2425 -1591.2425 0.0018335693 0.001739171 0.001748687 0.00201285 -1591.2425 0 1041000 -1591.2425 -1591.2425 2.5331386e-05 1.3389521e-05 3.528439e-05 2.7320247e-05 -1591.2425 0 1041100 -1591.2425 -1591.2425 4.3351042e-07 4.1299823e-06 -3.8050195e-06 9.7556848e-07 -1591.2425 0 1041173 -1591.2425 -1591.2425 -1.599646e-08 3.3588792e-08 -8.0074383e-09 -7.3570733e-08 -1591.2425 0 Loop time of 1.83645 on 1 procs for 1018 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.22764479 -1591.2425293 -1591.2425293 Force two-norm initial, final = 6.28466 1.17465e-10 Force max component initial, final = 5.39808 8.45658e-11 Final line search alpha, max atom move = 1 8.45658e-11 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3741 | 1.3741 | 1.3741 | 0.0 | 74.82 Neigh | 0.2163 | 0.2163 | 0.2163 | 0.0 | 11.78 Comm | 0.069931 | 0.069931 | 0.069931 | 0.0 | 3.81 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0011821 | 0.0011821 | 0.0011821 | 0.0 | 0.06 Other | | 0.1747 | | | 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: 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 = 178 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 : 1041173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041173 -1591.7286 -1591.7286 -2142.0593 1819.4844 -2582.5311 -5663.1313 -1591.7286 0 1041200 -1591.7484 -1591.7484 150.79872 164.96786 91.368617 196.05969 -1591.7484 0 1041300 -1591.7507 -1591.7507 7.0805092 -12.441884 20.948235 12.735176 -1591.7507 0 1041400 -1591.7507 -1591.7507 0.49529171 2.4937898 2.7906285 -3.7985432 -1591.7507 0 1041500 -1591.7507 -1591.7507 3.326429 16.301329 1.7385734 -8.0606159 -1591.7507 0 1041600 -1591.7507 -1591.7507 0.028428875 0.078239582 0.11023849 -0.10319145 -1591.7507 0 1041700 -1591.7507 -1591.7507 0.012972635 0.0082702309 0.0046507032 0.025996972 -1591.7507 0 1041800 -1591.7507 -1591.7507 0.021779862 0.067045382 -0.04046155 0.038755755 -1591.7507 0 1041900 -1591.7507 -1591.7507 -0.0076785343 0.0033554208 -0.00070738959 -0.025683634 -1591.7507 0 1042000 -1591.7507 -1591.7507 -1.1033351e-05 8.3211256e-05 -0.0012080813 0.0010917699 -1591.7507 0 1042100 -1591.7507 -1591.7507 -2.6133423e-05 3.1993275e-05 -8.4438879e-05 -2.5954665e-05 -1591.7507 0 1042185 -1591.7507 -1591.7507 -1.9064556e-06 -4.8597533e-06 -3.3103455e-06 2.450732e-06 -1591.7507 0 Loop time of 1.8617 on 1 procs for 1012 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 = -1591.72861277 -1591.75066573 -1591.75066573 Force two-norm initial, final = 7.70188 7.33552e-09 Force max component initial, final = 6.50812 5.58306e-09 Final line search alpha, max atom move = 1 5.58306e-09 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3959 | 1.3959 | 1.3959 | 0.0 | 74.98 Neigh | 0.21471 | 0.21471 | 0.21471 | 0.0 | 11.53 Comm | 0.068187 | 0.068187 | 0.068187 | 0.0 | 3.66 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.06 Other | | 0.1815 | | | 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 182 Dangerous builds = 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 : 1042185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042185 -1592.273 -1592.273 -2373.7133 2279.0538 -3147.8262 -6252.3677 -1592.273 0 1042200 -1592.2943 -1592.2943 -86.074683 928.30768 -935.50171 -251.03002 -1592.2943 0 1042300 -1592.2989 -1592.2989 106.58521 56.766924 -39.00439 301.99311 -1592.2989 0 1042400 -1592.299 -1592.299 -42.768563 -23.774205 -89.862626 -14.668857 -1592.299 0 1042500 -1592.299 -1592.299 21.831788 9.4788202 32.518168 23.498374 -1592.299 0 1042600 -1592.299 -1592.299 0.17519931 0.12558123 0.15998776 0.24002894 -1592.299 0 1042700 -1592.299 -1592.299 0.073414393 -0.006589093 0.11600688 0.11082539 -1592.299 0 1042800 -1592.299 -1592.299 0.013791731 0.02950226 -0.02671951 0.038592444 -1592.299 0 1042900 -1592.299 -1592.299 0.0090893908 0.009621351 0.011678002 0.0059688196 -1592.299 0 1043000 -1592.299 -1592.299 5.9997725e-07 2.7020641e-06 -1.8328185e-07 -7.1885044e-07 -1592.299 0 1043015 -1592.299 -1592.299 4.1051683e-06 4.2123112e-06 4.286221e-06 3.8169725e-06 -1592.299 0 Loop time of 1.58703 on 1 procs for 830 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.27296325 -1592.2990215 -1592.2990215 Force two-norm initial, final = 8.71309 8.62833e-09 Force max component initial, final = 7.18376 4.92412e-09 Final line search alpha, max atom move = 1 4.92412e-09 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1008 | 1.1008 | 1.1008 | 0.0 | 69.36 Neigh | 0.28377 | 0.28377 | 0.28377 | 0.0 | 17.88 Comm | 0.062685 | 0.062685 | 0.062685 | 0.0 | 3.95 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.06 Other | | 0.1386 | | | 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: 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 = 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 : 1043015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043015 -1592.7798 -1592.7798 -2105.7667 2820.6832 -3625.7248 -5512.2584 -1592.7798 0 1043100 -1592.8013 -1592.8013 -347.99046 -42.239816 -193.4045 -808.32705 -1592.8013 0 1043200 -1592.8017 -1592.8017 25.571067 49.674779 5.9483096 21.090113 -1592.8017 0 1043300 -1592.8017 -1592.8017 -20.943154 -12.311718 -32.426513 -18.09123 -1592.8017 0 1043400 -1592.8017 -1592.8017 -0.30313304 -0.42264016 -0.27325986 -0.21349909 -1592.8017 0 1043500 -1592.8017 -1592.8017 0.06716189 0.41816037 -0.29108093 0.074406238 -1592.8017 0 1043507 -1592.8017 -1592.8017 -0.029870443 0.27775676 -0.36799949 0.00063139933 -1592.8017 0 Loop time of 0.972705 on 1 procs for 492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.77982837 -1592.80166391 -1592.80166391 Force two-norm initial, final = 8.46281 0.000555942 Force max component initial, final = 6.33195 0.000422708 Final line search alpha, max atom move = 1 0.000422708 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64685 | 0.64685 | 0.64685 | 0.0 | 66.50 Neigh | 0.20398 | 0.20398 | 0.20398 | 0.0 | 20.97 Comm | 0.03925 | 0.03925 | 0.03925 | 0.0 | 4.04 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.05 Other | | 0.08196 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1043507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043507 -1593.1241 -1593.1241 -1384.7154 3424.1106 -3908.8068 -3669.4501 -1593.1241 0 1043600 -1593.1342 -1593.1342 136.60905 185.24533 -5.7458112 230.32762 -1593.1342 0 1043700 -1593.1345 -1593.1345 4.9705557 14.975981 4.1211277 -4.1854418 -1593.1345 0 1043800 -1593.1345 -1593.1345 -1.6278267 -0.56416246 -2.8762981 -1.4430195 -1593.1345 0 1043900 -1593.1345 -1593.1345 -0.23704685 -0.20733123 -0.4691466 -0.03466271 -1593.1345 0 1044000 -1593.1345 -1593.1345 0.26273216 0.088140771 0.09539888 0.60465684 -1593.1345 0 1044100 -1593.1345 -1593.1345 0.40905081 0.098259648 0.72264765 0.40624512 -1593.1345 0 1044141 -1593.1345 -1593.1345 -0.19544707 -0.13685354 -0.32158002 -0.12790767 -1593.1345 0 Loop time of 1.23856 on 1 procs for 634 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1593.12414137 -1593.13451339 -1593.13451339 Force two-norm initial, final = 7.41824 0.000464777 Force max component initial, final = 4.48916 0.000369363 Final line search alpha, max atom move = 1 0.000369363 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8718 | 0.8718 | 0.8718 | 0.0 | 70.39 Neigh | 0.204 | 0.204 | 0.204 | 0.0 | 16.47 Comm | 0.048972 | 0.048972 | 0.048972 | 0.0 | 3.95 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.06 Other | | 0.1129 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 176 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044141 -1593.1529 -1593.1529 -78.230578 3895.8771 -3921.2864 -209.28242 -1593.1529 0 1044200 -1593.1542 -1593.1542 14.241344 19.150519 22.660811 0.91270097 -1593.1542 0 1044300 -1593.1542 -1593.1542 -0.96969188 -1.2142871 0.39380064 -2.0885892 -1593.1542 0 1044400 -1593.1542 -1593.1542 -1.0834986 -1.2394479 -1.1435672 -0.86748084 -1593.1542 0 1044500 -1593.1542 -1593.1542 0.26238544 0.28261614 0.21873866 0.28580152 -1593.1542 0 1044600 -1593.1542 -1593.1542 -0.098023082 -0.16134354 0.013001985 -0.14572769 -1593.1542 0 1044700 -1593.1542 -1593.1542 -0.0032107407 -0.0004538183 -0.0045994389 -0.0045789649 -1593.1542 0 1044800 -1593.1542 -1593.1542 -7.4645057e-05 0.00011829615 -0.00050141589 0.00015918457 -1593.1542 0 1044900 -1593.1542 -1593.1542 2.6880508e-07 8.0826249e-07 1.2252456e-06 -1.2270929e-06 -1593.1542 0 1044944 -1593.1542 -1593.1542 -2.5158884e-08 7.6043192e-08 -9.5173104e-08 -5.6346739e-08 -1593.1542 0 Loop time of 1.33889 on 1 procs for 803 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 = -1593.15293652 -1593.15419595 -1593.15419595 Force two-norm initial, final = 6.35247 1.82643e-10 Force max component initial, final = 4.50292 1.09319e-10 Final line search alpha, max atom move = 1 1.09319e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1061 | 1.1061 | 1.1061 | 0.0 | 82.61 Neigh | 0.041751 | 0.041751 | 0.041751 | 0.0 | 3.12 Comm | 0.047973 | 0.047973 | 0.047973 | 0.0 | 3.58 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.07 Other | | 0.142 | | | 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: 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 = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044944 -1592.7376 -1592.7376 1769.0155 4126.9518 -3579.0893 4759.184 -1592.7376 0 1045000 -1592.7527 -1592.7527 124.71024 178.78035 209.48659 -14.136211 -1592.7527 0 1045100 -1592.7532 -1592.7532 78.195137 104.78271 80.408244 49.394461 -1592.7532 0 1045200 -1592.7532 -1592.7532 -4.4089022 -2.5823732 -5.4840493 -5.1602843 -1592.7532 0 1045300 -1592.7532 -1592.7532 0.57490571 0.87538373 -1.509035 2.3583684 -1592.7532 0 1045400 -1592.7532 -1592.7532 -0.29016474 -0.16929156 -0.42720196 -0.27400069 -1592.7532 0 1045500 -1592.7532 -1592.7532 -0.0068611108 -0.0027369781 -0.015041171 -0.0028051829 -1592.7532 0 1045600 -1592.7532 -1592.7532 -0.00303348 -0.0010378205 -0.0074047752 -0.00065784422 -1592.7532 0 1045700 -1592.7532 -1592.7532 -7.6934724e-05 -0.0001103684 -0.00022440586 0.00010397008 -1592.7532 0 1045800 -1592.7532 -1592.7532 -2.9024813e-08 -2.5783347e-08 -3.7698102e-09 -5.7521281e-08 -1592.7532 0 1045872 -1592.7532 -1592.7532 6.1762507e-08 1.5456884e-08 1.4326987e-07 2.656077e-08 -1592.7532 0 Loop time of 1.64939 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.73764513 -1592.75322726 -1592.75322726 Force two-norm initial, final = 8.48676 1.77852e-10 Force max component initial, final = 5.46506 1.64589e-10 Final line search alpha, max atom move = 1 1.64589e-10 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.246 | 1.246 | 1.246 | 0.0 | 75.54 Neigh | 0.18113 | 0.18113 | 0.18113 | 0.0 | 10.98 Comm | 0.063015 | 0.063015 | 0.063015 | 0.0 | 3.82 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.06 Other | | 0.158 | | | 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: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 158 Dangerous builds = 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 : 1045872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045872 -1591.8584 -1591.8584 3819.9092 3988.0692 -2906.5516 10378.21 -1591.8584 0 1045900 -1591.9176 -1591.9176 635.74003 1138.6289 168.9241 599.66712 -1591.9176 0 1046000 -1591.9237 -1591.9237 81.117771 -437.41666 124.9704 555.79958 -1591.9237 0 1046100 -1591.9239 -1591.9239 -19.098195 62.06615 -8.2360434 -111.12469 -1591.9239 0 1046200 -1591.924 -1591.924 -1.0232631 0.79156262 1.1572701 -5.018622 -1591.924 0 1046300 -1591.924 -1591.924 1.7498219 2.2567197 1.7379381 1.2548079 -1591.924 0 1046400 -1591.924 -1591.924 -0.056683756 -0.25773766 0.0055534018 0.082132986 -1591.924 0 1046500 -1591.924 -1591.924 0.004525471 -0.023526102 -0.0096446362 0.046747151 -1591.924 0 1046600 -1591.924 -1591.924 0.00060153346 0.00059973443 0.00064339592 0.00056147004 -1591.924 0 1046700 -1591.924 -1591.924 1.3406694e-07 9.3786172e-08 9.8316681e-08 2.1009795e-07 -1591.924 0 1046756 -1591.924 -1591.924 5.0960969e-08 8.6986657e-08 7.3969488e-09 5.8499303e-08 -1591.924 0 Loop time of 1.87705 on 1 procs for 884 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 = -1591.8583873 -1591.92395141 -1591.92395141 Force two-norm initial, final = 13.6897 1.41929e-10 Force max component initial, final = 11.9193 9.99261e-11 Final line search alpha, max atom move = 1 9.99261e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3962 | 1.3962 | 1.3962 | 0.0 | 74.38 Neigh | 0.23076 | 0.23076 | 0.23076 | 0.0 | 12.29 Comm | 0.065552 | 0.065552 | 0.065552 | 0.0 | 3.49 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.05 Other | | 0.1833 | | | 9.77 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: 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 = 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 : 1046756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046756 -1590.6358 -1590.6358 5486.3303 3313.6037 -2139.3014 15284.689 -1590.6358 0 1046800 -1590.762 -1590.762 -122.29317 -28.748908 -197.2826 -140.84799 -1590.762 0 1046900 -1590.7686 -1590.7686 -44.389818 9.6493246 -70.968799 -71.849979 -1590.7686 0 1047000 -1590.7687 -1590.7687 3.8092306 7.0421303 2.2758175 2.109744 -1590.7687 0 1047100 -1590.7687 -1590.7687 -14.30854 -4.7613502 -25.408146 -12.756123 -1590.7687 0 1047200 -1590.7687 -1590.7687 0.32635819 -4.6423331 -0.38140817 6.0028159 -1590.7687 0 1047300 -1590.7687 -1590.7687 0.0012822854 0.055760895 -0.012021317 -0.039892722 -1590.7687 0 1047400 -1590.7687 -1590.7687 -1.8887652e-05 -5.6035868e-05 -0.00037387716 0.00037325007 -1590.7687 0 1047500 -1590.7687 -1590.7687 3.9852389e-07 -2.1240335e-06 -3.3365496e-06 6.6561549e-06 -1590.7687 0 1047589 -1590.7687 -1590.7687 1.0708595e-07 -3.1512879e-07 3.6220079e-07 2.7418584e-07 -1590.7687 0 Loop time of 2.02259 on 1 procs for 833 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 = -1590.63576988 -1590.76867999 -1590.76867999 Force two-norm initial, final = 18.893 6.43125e-10 Force max component initial, final = 17.5601 4.1637e-10 Final line search alpha, max atom move = 1 4.1637e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3998 | 1.3998 | 1.3998 | 0.0 | 69.21 Neigh | 0.33805 | 0.33805 | 0.33805 | 0.0 | 16.71 Comm | 0.086196 | 0.086196 | 0.086196 | 0.0 | 4.26 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.05 Other | | 0.1973 | | | 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: 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 = 212 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 : 1047589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047589 -1589.2587 -1589.2587 6480.9958 2402.6442 -1414.0634 18454.406 -1589.2587 0 1047600 -1589.4069 -1589.4069 -916.70522 -621.51954 -889.88381 -1238.7123 -1589.4069 0 1047700 -1589.4404 -1589.4404 -165.89439 -77.658681 -102.24939 -317.7751 -1589.4404 0 1047800 -1589.4413 -1589.4413 61.728048 192.79645 197.38715 -204.99945 -1589.4413 0 1047900 -1589.4413 -1589.4413 -2.0709481 8.5763392 -26.225815 11.436632 -1589.4413 0 1048000 -1589.4413 -1589.4413 -6.5770403 2.4396168 -26.569821 4.3990833 -1589.4413 0 1048100 -1589.4413 -1589.4413 2.2278268 -2.0976807 2.5612774 6.2198837 -1589.4413 0 1048200 -1589.4413 -1589.4413 -1.3518573 -0.76675683 -3.0788286 -0.20998645 -1589.4413 0 1048300 -1589.4413 -1589.4413 -0.19823487 -0.20938942 -0.20863229 -0.17668289 -1589.4413 0 1048400 -1589.4413 -1589.4413 -0.010452555 0.016018625 -0.035974693 -0.011401597 -1589.4413 0 1048500 -1589.4413 -1589.4413 -0.0033974267 0.0023541503 -0.0024870595 -0.010059371 -1589.4413 0 1048600 -1589.4413 -1589.4413 0.0016111413 7.2812873e-05 0.0021168053 0.0026438057 -1589.4413 0 1048700 -1589.4413 -1589.4413 -0.0028793855 -0.006591024 0.0014231769 -0.0034703093 -1589.4413 0 1048728 -1589.4413 -1589.4413 -0.00016136111 -0.0002479375 -8.0406571e-05 -0.00015573925 -1589.4413 0 Loop time of 2.48439 on 1 procs for 1139 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 = -1589.25873822 -1589.44131921 -1589.44131921 Force two-norm initial, final = 22.3589 3.5419e-07 Force max component initial, final = 21.2119 2.85177e-07 Final line search alpha, max atom move = 1 2.85177e-07 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7769 | 1.7769 | 1.7769 | 0.0 | 71.52 Neigh | 0.32447 | 0.32447 | 0.32447 | 0.0 | 13.06 Comm | 0.11511 | 0.11511 | 0.11511 | 0.0 | 4.63 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.01 Modify | 0.0013702 | 0.0013702 | 0.0013702 | 0.0 | 0.06 Other | | 0.2662 | | | 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: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 244 Dangerous builds = 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 : 1048728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048728 -1587.8798 -1587.8798 6840.4195 1551.3044 -844.42912 19814.383 -1587.8798 0 1048800 -1588.0777 -1588.0777 -848.61644 -1357.111 -334.39459 -854.3437 -1588.0777 0 1048900 -1588.0815 -1588.0815 58.752946 105.99946 7.7356474 62.523728 -1588.0815 0 1049000 -1588.0815 -1588.0815 -3.0281409 -24.374642 5.8033562 9.4868633 -1588.0815 0 1049100 -1588.0815 -1588.0815 3.2374267 0.2340538 2.2449089 7.2333175 -1588.0815 0 1049200 -1588.0815 -1588.0815 1.9356291 7.3363316 1.3974498 -2.9268941 -1588.0815 0 1049300 -1588.0815 -1588.0815 0.39337617 -0.12998325 0.53451013 0.77560163 -1588.0815 0 1049400 -1588.0815 -1588.0815 -0.0039067436 -0.0037159734 0.0026106098 -0.010614867 -1588.0815 0 1049500 -1588.0815 -1588.0815 4.4241157e-05 -0.00017255068 0.00016398089 0.00014129326 -1588.0815 0 1049600 -1588.0815 -1588.0815 5.089703e-07 6.1000943e-07 4.6149918e-07 4.554023e-07 -1588.0815 0 1049667 -1588.0815 -1588.0815 -5.681244e-08 -1.0782154e-07 -1.7561413e-08 -4.5054365e-08 -1588.0815 0 Loop time of 1.96121 on 1 procs for 939 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 = -1587.87982355 -1588.08154954 -1588.08154954 Force two-norm initial, final = 23.8179 1.53958e-10 Force max component initial, final = 22.7884 1.24098e-10 Final line search alpha, max atom move = 1 1.24098e-10 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4702 | 1.4702 | 1.4702 | 0.0 | 74.97 Neigh | 0.27365 | 0.27365 | 0.27365 | 0.0 | 13.95 Comm | 0.076047 | 0.076047 | 0.076047 | 0.0 | 3.88 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.05 Other | | 0.1401 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 245 Dangerous builds = 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 : 1049667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049667 -1586.5931 -1586.5931 6484.7487 545.00969 -482.51659 19391.753 -1586.5931 0 1049700 -1586.7739 -1586.7739 -458.58123 514.90043 -354.47807 -1536.166 -1586.7739 0 1049800 -1586.7825 -1586.7825 144.45339 -50.491727 46.185853 437.66604 -1586.7825 0 1049900 -1586.7834 -1586.7834 -52.262779 67.87508 -129.30763 -95.355791 -1586.7834 0 1050000 -1586.7834 -1586.7834 -0.010568205 -0.6682936 0.66496272 -0.028373744 -1586.7834 0 1050100 -1586.7834 -1586.7834 -2.7513697 -2.3855798 -3.6702797 -2.1982496 -1586.7834 0 1050200 -1586.7834 -1586.7834 -0.060757595 -0.22304809 -0.12789884 0.16867414 -1586.7834 0 1050207 -1586.7834 -1586.7834 -0.11398914 -0.11214651 -0.21224592 -0.017574994 -1586.7834 0 Loop time of 1.17953 on 1 procs for 540 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 = -1586.59305392 -1586.78342552 -1586.78342552 Force two-norm initial, final = 23.2345 0.000283437 Force max component initial, final = 22.3166 0.0002444 Final line search alpha, max atom move = 1 0.0002444 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77889 | 0.77889 | 0.77889 | 0.0 | 66.03 Neigh | 0.2494 | 0.2494 | 0.2494 | 0.0 | 21.14 Comm | 0.071434 | 0.071434 | 0.071434 | 0.0 | 6.06 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.05 Other | | 0.07913 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1050207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050207 -1585.4343 -1585.4343 5975.8915 0.16070949 -245.6405 18173.154 -1585.4343 0 1050300 -1585.5984 -1585.5984 -469.77807 -20.222449 -698.54445 -690.5673 -1585.5984 0 1050400 -1585.5994 -1585.5994 -29.897893 -92.766702 12.722656 -9.6496316 -1585.5994 0 1050500 -1585.5994 -1585.5994 4.034366 7.7244195 -5.0869958 9.4656742 -1585.5994 0 1050600 -1585.5994 -1585.5994 -3.6809834 -2.9059723 -6.1688421 -1.9681358 -1585.5994 0 1050700 -1585.5994 -1585.5994 0.84088405 1.5701394 -0.075689265 1.028202 -1585.5994 0 1050800 -1585.5994 -1585.5994 0.041836852 0.35979519 0.23567937 -0.46996401 -1585.5994 0 1050900 -1585.5994 -1585.5994 0.050060607 0.016384023 0.24937944 -0.11558165 -1585.5994 0 1050969 -1585.5994 -1585.5994 -0.022975166 -0.079507911 -0.072247908 0.082830322 -1585.5994 0 Loop time of 1.64928 on 1 procs for 762 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 = -1585.43431992 -1585.5994434 -1585.5994434 Force two-norm initial, final = 21.7465 0.000157368 Force max component initial, final = 20.9275 9.53805e-05 Final line search alpha, max atom move = 1 9.53805e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.163 | 1.163 | 1.163 | 0.0 | 70.51 Neigh | 0.28094 | 0.28094 | 0.28094 | 0.0 | 17.03 Comm | 0.072237 | 0.072237 | 0.072237 | 0.0 | 4.38 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.05 Other | | 0.1322 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 237 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 : 1050969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050969 -1584.4197 -1584.4197 5352.3883 -301.50408 -94.920851 16453.59 -1584.4197 0 1051000 -1584.5433 -1584.5433 -411.34099 -316.02548 539.70645 -1457.704 -1584.5433 0 1051100 -1584.5541 -1584.5541 -28.482022 -12.533649 -12.538524 -60.373893 -1584.5541 0 1051200 -1584.5544 -1584.5544 -15.054393 1.4310046 -51.208167 4.6139835 -1584.5544 0 1051300 -1584.5544 -1584.5544 -27.526845 -30.817337 -25.326502 -26.436695 -1584.5544 0 1051400 -1584.5544 -1584.5544 -1.235551 -1.4976594 -2.7535491 0.54455559 -1584.5544 0 1051500 -1584.5544 -1584.5544 -1.0569727 -0.77792873 -0.13574358 -2.2572458 -1584.5544 0 1051600 -1584.5544 -1584.5544 -0.0086678339 0.024677365 -0.038346494 -0.012334373 -1584.5544 0 1051700 -1584.5544 -1584.5544 0.0010625349 0.00088963733 0.00094095383 0.0013570136 -1584.5544 0 1051800 -1584.5544 -1584.5544 -1.1444493e-07 -1.8497082e-07 -6.589214e-08 -9.2471841e-08 -1584.5544 0 1051808 -1584.5544 -1584.5544 3.5546172e-08 7.6063059e-08 2.7565426e-08 3.010032e-09 -1584.5544 0 Loop time of 1.91064 on 1 procs for 839 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 = -1584.41968343 -1584.55439091 -1584.55439091 Force two-norm initial, final = 19.675 1.81727e-10 Force max component initial, final = 18.9589 8.77024e-11 Final line search alpha, max atom move = 1 8.77024e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3564 | 1.3564 | 1.3564 | 0.0 | 70.99 Neigh | 0.3399 | 0.3399 | 0.3399 | 0.0 | 17.79 Comm | 0.062533 | 0.062533 | 0.062533 | 0.0 | 3.27 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.05 Other | | 0.1507 | | | 7.89 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: 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 = 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 : 1051808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051808 -1584.5942 -1584.5942 -182.33046 -43.082768 67.128872 -571.03748 -1584.5942 0 1051900 -1584.5944 -1584.5944 9.2125824 0.028848254 19.017211 8.5916883 -1584.5944 0 1052000 -1584.5944 -1584.5944 1.248971 -0.0076418882 3.5938214 0.16073361 -1584.5944 0 1052100 -1584.5944 -1584.5944 -0.040273888 0.044825818 0.040571968 -0.20621945 -1584.5944 0 1052200 -1584.5944 -1584.5944 -0.0032479359 0.032086655 -0.015782308 -0.026048155 -1584.5944 0 1052300 -1584.5944 -1584.5944 -0.00037178083 0.0043248652 -0.010806171 0.0053659634 -1584.5944 0 1052400 -1584.5944 -1584.5944 2.057371e-06 -6.7627749e-07 9.6567483e-06 -2.8083577e-06 -1584.5944 0 1052455 -1584.5944 -1584.5944 9.3207396e-07 3.4266055e-07 2.3666412e-06 8.69201e-08 -1584.5944 0 Loop time of 1.12488 on 1 procs for 647 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 = -1584.59423328 -1584.59442101 -1584.59442101 Force two-norm initial, final = 0.688677 4.80648e-09 Force max component initial, final = 0.658365 2.7285e-09 Final line search alpha, max atom move = 1 2.7285e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85436 | 0.85436 | 0.85436 | 0.0 | 75.95 Neigh | 0.098635 | 0.098635 | 0.098635 | 0.0 | 8.77 Comm | 0.036989 | 0.036989 | 0.036989 | 0.0 | 3.29 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.06 Other | | 0.1341 | | | 11.92 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: 59583 ave 59583 max 59583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59583 Ave neighs/atom = 513.647 Neighbor list builds = 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 : 1052455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052455 -1583.5907 -1583.5907 4629.0523 -520.89819 -13.882796 14421.938 -1583.5907 0 1052500 -1583.6888 -1583.6888 -165.08275 -375.25444 32.765879 -152.75969 -1583.6888 0 1052600 -1583.6941 -1583.6941 19.521101 -26.483001 38.638242 46.408062 -1583.6941 0 1052700 -1583.6942 -1583.6942 3.4974076 9.0998294 -5.2736828 6.6660763 -1583.6942 0 1052800 -1583.6942 -1583.6942 -6.2899238 -37.746815 -17.7696 36.646644 -1583.6942 0 1052900 -1583.6942 -1583.6942 -12.450335 -21.146242 -1.7055616 -14.4992 -1583.6942 0 1053000 -1583.6942 -1583.6942 0.086516358 0.75280325 0.81473798 -1.3079922 -1583.6942 0 1053100 -1583.6942 -1583.6942 -0.037115254 -0.098581939 0.064889104 -0.077652927 -1583.6942 0 1053200 -1583.6942 -1583.6942 -0.00084806768 0.01101158 -0.0033841563 -0.010171626 -1583.6942 0 1053225 -1583.6942 -1583.6942 0.00036660388 0.0013989439 -0.00066897442 0.00036984214 -1583.6942 0 Loop time of 1.34752 on 1 procs for 770 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1583.59072776 -1583.69416649 -1583.69416649 Force two-norm initial, final = 17.243 1.87397e-06 Force max component initial, final = 16.6271 1.61378e-06 Final line search alpha, max atom move = 1 1.61378e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96196 | 0.96196 | 0.96196 | 0.0 | 71.39 Neigh | 0.21463 | 0.21463 | 0.21463 | 0.0 | 15.93 Comm | 0.052888 | 0.052888 | 0.052888 | 0.0 | 3.92 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.06 Other | | 0.1171 | | | 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: 59460 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59460 Ave neighs/atom = 512.586 Neighbor list builds = 212 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 : 1053225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053225 -1582.8592 -1582.8592 3872.2787 -667.0333 25.689384 12258.18 -1582.8592 0 1053300 -1582.9333 -1582.9333 374.6951 -7.8750653 947.13133 184.82902 -1582.9333 0 1053400 -1582.9348 -1582.9348 -19.389654 -8.0786537 -31.466902 -18.623406 -1582.9348 0 1053500 -1582.9349 -1582.9349 -8.3871254 -15.08577 -2.7924226 -7.2831835 -1582.9349 0 1053600 -1582.9349 -1582.9349 4.8722962 4.6302713 16.244706 -6.2580887 -1582.9349 0 1053700 -1582.9349 -1582.9349 -0.54193332 -0.87088183 -0.52128982 -0.23362829 -1582.9349 0 1053800 -1582.9349 -1582.9349 0.25227467 0.37706745 0.13238948 0.24736709 -1582.9349 0 1053900 -1582.9349 -1582.9349 -0.06776078 -0.092147473 -0.051971366 -0.059163501 -1582.9349 0 1053905 -1582.9349 -1582.9349 0.072313621 0.078907823 0.080853694 0.057179348 -1582.9349 0 Loop time of 1.20344 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1582.8592238 -1582.93487957 -1582.93487957 Force two-norm initial, final = 14.6649 0.000147129 Force max component initial, final = 14.1398 9.33015e-05 Final line search alpha, max atom move = 1 9.33015e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83876 | 0.83876 | 0.83876 | 0.0 | 69.70 Neigh | 0.21554 | 0.21554 | 0.21554 | 0.0 | 17.91 Comm | 0.047469 | 0.047469 | 0.047469 | 0.0 | 3.94 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.06 Other | | 0.1008 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 199 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 : 1053905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053905 -1582.2577 -1582.2577 3143.416 -723.78413 15.314 10138.718 -1582.2577 0 1054000 -1582.3097 -1582.3097 -179.28104 -332.77525 53.024585 -258.09246 -1582.3097 0 1054100 -1582.3101 -1582.3101 -24.158663 -18.004449 -25.205712 -29.26583 -1582.3101 0 1054200 -1582.3101 -1582.3101 -0.16772869 0.10061023 5.7211821 -6.3249784 -1582.3101 0 1054300 -1582.3101 -1582.3101 -1.1619255 1.3072571 -1.5386641 -3.2543696 -1582.3101 0 1054400 -1582.3101 -1582.3101 -1.0701733 -0.91009694 -0.53288886 -1.767534 -1582.3101 0 1054500 -1582.3101 -1582.3101 0.13101385 0.21155518 -0.36983638 0.55132275 -1582.3101 0 1054600 -1582.3101 -1582.3101 -0.0070980922 -0.03744228 0.095639691 -0.079491687 -1582.3101 0 1054700 -1582.3101 -1582.3101 -0.0047350954 -0.0054183476 -0.0068621762 -0.0019247625 -1582.3101 0 1054800 -1582.3101 -1582.3101 -6.9251075e-06 -2.4349409e-05 2.1292032e-05 -1.7717946e-05 -1582.3101 0 1054900 -1582.3101 -1582.3101 -2.0932624e-06 -1.7756467e-05 7.8388064e-06 3.637874e-06 -1582.3101 0 1054910 -1582.3101 -1582.3101 -3.8651335e-07 2.130541e-06 6.2227743e-07 -3.9123585e-06 -1582.3101 0 Loop time of 1.71761 on 1 procs for 1005 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1582.25771873 -1582.31010251 -1582.31010251 Force two-norm initial, final = 12.1387 5.39144e-09 Force max component initial, final = 11.7002 4.51491e-09 Final line search alpha, max atom move = 1 4.51491e-09 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2643 | 1.2643 | 1.2643 | 0.0 | 73.61 Neigh | 0.2344 | 0.2344 | 0.2344 | 0.0 | 13.65 Comm | 0.065774 | 0.065774 | 0.065774 | 0.0 | 3.83 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.02 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.06 Other | | 0.1519 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 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 : 1054910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054910 -1581.7793 -1581.7793 2505.6276 -649.99071 69.504958 8097.3687 -1581.7793 0 1055000 -1581.8128 -1581.8128 5.7017528 53.514157 68.209236 -104.61813 -1581.8128 0 1055100 -1581.8131 -1581.8131 -9.6616343 7.5588723 -12.944692 -23.599083 -1581.8131 0 1055200 -1581.8131 -1581.8131 1.7089939 -5.7166076 7.5596454 3.283944 -1581.8131 0 1055300 -1581.8131 -1581.8131 1.5040314 7.1542549 2.4249661 -5.0671269 -1581.8131 0 1055400 -1581.8131 -1581.8131 0.0094866272 0.05650154 -0.049573241 0.021531583 -1581.8131 0 1055500 -1581.8131 -1581.8131 -0.02914134 -0.0061965501 -0.041635705 -0.039591765 -1581.8131 0 1055600 -1581.8131 -1581.8131 0.13450243 0.21906995 0.0382582 0.14617914 -1581.8131 0 1055700 -1581.8131 -1581.8131 0.00038804001 -0.0033110559 0.0055056699 -0.001030494 -1581.8131 0 1055795 -1581.8131 -1581.8131 -1.4463296e-06 -4.3781371e-06 9.8237471e-08 -5.9089245e-08 -1581.8131 0 Loop time of 1.70335 on 1 procs for 885 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 = -1581.779285 -1581.81314175 -1581.81314175 Force two-norm initial, final = 9.69902 1.20697e-08 Force max component initial, final = 9.34798 5.05603e-09 Final line search alpha, max atom move = 1 5.05603e-09 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.255 | 1.255 | 1.255 | 0.0 | 73.68 Neigh | 0.23293 | 0.23293 | 0.23293 | 0.0 | 13.68 Comm | 0.062296 | 0.062296 | 0.062296 | 0.0 | 3.66 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.06 Other | | 0.1519 | | | 8.92 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: 59404 ave 59404 max 59404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59404 Ave neighs/atom = 512.103 Neighbor list builds = 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 : 1055795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055795 -1581.417 -1581.417 1905.3314 -482.35177 56.126996 6142.2189 -1581.417 0 1055800 -1581.4284 -1581.4284 -4741.9029 -4580.3868 -4053.5658 -5591.7562 -1581.4284 0 1055900 -1581.4366 -1581.4366 -63.830898 -80.401648 -39.574777 -71.516269 -1581.4366 0 1056000 -1581.4367 -1581.4367 -3.2806946 -7.0661286 -6.9486673 4.1727121 -1581.4367 0 1056100 -1581.4367 -1581.4367 0.48169278 4.3020015 2.8244724 -5.6813956 -1581.4367 0 1056200 -1581.4367 -1581.4367 0.55084312 -0.83247883 1.9872267 0.49778144 -1581.4367 0 1056300 -1581.4367 -1581.4367 -0.11653043 -0.0161753 -0.22989356 -0.10352242 -1581.4367 0 1056312 -1581.4367 -1581.4367 -0.081784084 0.39023423 -0.45787533 -0.17771115 -1581.4367 0 Loop time of 1.0371 on 1 procs for 517 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 = -1581.41697521 -1581.43669993 -1581.43669993 Force two-norm initial, final = 7.35425 0.000732936 Force max component initial, final = 7.09305 0.000528869 Final line search alpha, max atom move = 1 0.000528869 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70205 | 0.70205 | 0.70205 | 0.0 | 67.69 Neigh | 0.21125 | 0.21125 | 0.21125 | 0.0 | 20.37 Comm | 0.036648 | 0.036648 | 0.036648 | 0.0 | 3.53 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.05 Other | | 0.08648 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 1056312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056312 -1581.1656 -1581.1656 1259.935 -416.12663 3.4524067 4192.4793 -1581.1656 0 1056400 -1581.1749 -1581.1749 19.734464 12.295366 74.261511 -27.353487 -1581.1749 0 1056500 -1581.1751 -1581.1751 0.61182714 -1.1769236 5.1510709 -2.1386659 -1581.1751 0 1056600 -1581.1751 -1581.1751 -1.3972848 -2.50677 -1.3926724 -0.29241183 -1581.1751 0 1056700 -1581.1751 -1581.1751 0.02999304 -0.31774663 -0.041624436 0.44935018 -1581.1751 0 1056800 -1581.1751 -1581.1751 -0.27576649 -0.42303797 0.2262847 -0.63054622 -1581.1751 0 1056885 -1581.1751 -1581.1751 0.049531539 -0.056003005 0.13073508 0.073862541 -1581.1751 0 Loop time of 1.00269 on 1 procs for 573 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.16561824 -1581.17509387 -1581.17509387 Force two-norm initial, final = 5.03092 0.000197075 Force max component initial, final = 4.84265 0.000151032 Final line search alpha, max atom move = 1 0.000151032 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7131 | 0.7131 | 0.7131 | 0.0 | 71.12 Neigh | 0.16498 | 0.16498 | 0.16498 | 0.0 | 16.45 Comm | 0.038981 | 0.038981 | 0.038981 | 0.0 | 3.89 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.06 Other | | 0.08493 | | | 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: 59391 ave 59391 max 59391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59391 Ave neighs/atom = 511.991 Neighbor list builds = 157 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 : 1056885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056885 -1581.0222 -1581.0222 697.24936 -236.42194 -30.262777 2358.4328 -1581.0222 0 1056900 -1581.0247 -1581.0247 -253.61286 570.7403 -847.74989 -483.829 -1581.0247 0 1057000 -1581.0253 -1581.0253 -25.580162 -35.723403 -44.764502 3.7474184 -1581.0253 0 1057100 -1581.0253 -1581.0253 -1.340483 -7.0004991 -0.54995973 3.5290098 -1581.0253 0 1057200 -1581.0253 -1581.0253 0.19452909 -0.53106751 0.68761705 0.42703773 -1581.0253 0 1057300 -1581.0253 -1581.0253 0.12781882 0.14141495 0.49027278 -0.24823126 -1581.0253 0 1057400 -1581.0253 -1581.0253 0.079530922 -0.1200791 0.17444615 0.18422571 -1581.0253 0 1057479 -1581.0253 -1581.0253 -0.035275473 -0.08579034 0.20827875 -0.22831483 -1581.0253 0 Loop time of 0.96987 on 1 procs for 594 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.02220794 -1581.02531065 -1581.02531065 Force two-norm initial, final = 2.83273 0.000529179 Force max component initial, final = 2.72463 0.000263766 Final line search alpha, max atom move = 1 0.000263766 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7259 | 0.7259 | 0.7259 | 0.0 | 74.85 Neigh | 0.11934 | 0.11934 | 0.11934 | 0.0 | 12.31 Comm | 0.03661 | 0.03661 | 0.03661 | 0.0 | 3.77 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.06 Other | | 0.08729 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59359 ave 59359 max 59359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59359 Ave neighs/atom = 511.716 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 : 1057479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057479 -1580.9839 -1580.9839 224.65564 16.843618 -21.080152 678.20346 -1580.9839 0 1057500 -1580.9841 -1580.9841 -28.202076 -26.23643 -31.558737 -26.811063 -1580.9841 0 1057600 -1580.9842 -1580.9842 2.3042663 3.9808579 -14.730811 17.662752 -1580.9842 0 1057700 -1580.9842 -1580.9842 1.1253524 0.059881113 0.83946073 2.4767154 -1580.9842 0 1057800 -1580.9842 -1580.9842 0.11046673 0.15871646 -0.072341987 0.24502572 -1580.9842 0 1057900 -1580.9842 -1580.9842 0.024040393 0.032790829 0.026712181 0.012618168 -1580.9842 0 1057951 -1580.9842 -1580.9842 0.00055697321 -9.9281462e-05 0.0011000251 0.00067017602 -1580.9842 0 Loop time of 0.776847 on 1 procs for 472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1580.98393045 -1580.98417807 -1580.98417807 Force two-norm initial, final = 0.809259 1.56e-06 Force max component initial, final = 0.783582 1.27098e-06 Final line search alpha, max atom move = 1 1.27098e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58357 | 0.58357 | 0.58357 | 0.0 | 75.12 Neigh | 0.092825 | 0.092825 | 0.092825 | 0.0 | 11.95 Comm | 0.029981 | 0.029981 | 0.029981 | 0.0 | 3.86 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.06 Other | | 0.06992 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59359 ave 59359 max 59359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59359 Ave neighs/atom = 511.716 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057951 -1581.0498 -1581.0498 -320.13992 90.306429 -5.1461684 -1045.58 -1581.0498 0 1058000 -1581.0504 -1581.0504 -227.95345 -320.08535 -90.289372 -273.48563 -1581.0504 0 1058100 -1581.0504 -1581.0504 -4.8460589 -13.083876 -1.4619173 0.0076169975 -1581.0504 0 1058200 -1581.0504 -1581.0504 -1.7526207 -4.5361681 2.110546 -2.8322399 -1581.0504 0 1058300 -1581.0504 -1581.0504 -0.72001004 -2.1174437 -0.86075126 0.8181648 -1581.0504 0 1058400 -1581.0504 -1581.0504 0.00073934742 0.0009561698 0.00056745533 0.00069441712 -1581.0504 0 1058500 -1581.0504 -1581.0504 4.6500456e-06 2.8074798e-05 -1.5725347e-05 1.6006854e-06 -1581.0504 0 1058583 -1581.0504 -1581.0504 -5.1653943e-08 -4.0660084e-08 -9.5131259e-08 -1.9170487e-08 -1581.0504 0 Loop time of 0.980337 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.04979383 -1581.05040562 -1581.05040562 Force two-norm initial, final = 1.25232 1.71755e-10 Force max component initial, final = 1.20808 1.09912e-10 Final line search alpha, max atom move = 1 1.09912e-10 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77254 | 0.77254 | 0.77254 | 0.0 | 78.80 Neigh | 0.08087 | 0.08087 | 0.08087 | 0.0 | 8.25 Comm | 0.035771 | 0.035771 | 0.035771 | 0.0 | 3.65 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.06 Other | | 0.09038 | | | 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: 59359 ave 59359 max 59359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59359 Ave neighs/atom = 511.716 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058583 -1581.2208 -1581.2208 -832.32588 233.22839 -48.788706 -2681.4173 -1581.2208 0 1058600 -1581.2243 -1581.2243 -321.39398 -541.82255 98.481358 -520.84073 -1581.2243 0 1058700 -1581.225 -1581.225 4.6255589 4.2507994 49.116722 -39.490845 -1581.225 0 1058800 -1581.225 -1581.225 -3.6828268 -6.1519949 -1.5015212 -3.3949643 -1581.225 0 1058900 -1581.225 -1581.225 -0.029397954 0.86095506 -2.4547379 1.505589 -1581.225 0 1059000 -1581.225 -1581.225 -0.05500557 1.0378792 -0.32204564 -0.88085029 -1581.225 0 1059049 -1581.225 -1581.225 -0.33309135 -0.27823855 -0.38341955 -0.33761596 -1581.225 0 Loop time of 0.813694 on 1 procs for 466 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.22082543 -1581.22500107 -1581.22500107 Force two-norm initial, final = 3.21477 0.000736886 Force max component initial, final = 3.09801 0.000442944 Final line search alpha, max atom move = 1 0.000442944 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56489 | 0.56489 | 0.56489 | 0.0 | 69.42 Neigh | 0.14957 | 0.14957 | 0.14957 | 0.0 | 18.38 Comm | 0.032154 | 0.032154 | 0.032154 | 0.0 | 3.95 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.06 Other | | 0.06645 | | | 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: 59440 ave 59440 max 59440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59440 Ave neighs/atom = 512.414 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 : 1059049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059049 -1581.501 -1581.501 -1308.5759 369.80379 6.9101858 -4302.4417 -1581.501 0 1059100 -1581.5115 -1581.5115 15.030823 155.70726 -1.2413672 -109.37343 -1581.5115 0 1059200 -1581.5119 -1581.5119 5.3013788 23.851118 -6.2646287 -1.6823526 -1581.5119 0 1059300 -1581.512 -1581.512 1.9852467 -0.50614661 1.7481842 4.7137026 -1581.512 0 1059400 -1581.512 -1581.512 -0.21344801 -0.23528987 -0.11019327 -0.2948609 -1581.512 0 1059500 -1581.512 -1581.512 -0.022517796 -0.22042297 -0.45510132 0.6079709 -1581.512 0 1059540 -1581.512 -1581.512 0.10170202 0.13590035 0.07611201 0.093093702 -1581.512 0 Loop time of 0.88561 on 1 procs for 491 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.50103748 -1581.51196136 -1581.51196136 Force two-norm initial, final = 5.15662 0.000223914 Force max component initial, final = 4.97032 0.000156966 Final line search alpha, max atom move = 1 0.000156966 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59898 | 0.59898 | 0.59898 | 0.0 | 67.63 Neigh | 0.17947 | 0.17947 | 0.17947 | 0.0 | 20.26 Comm | 0.035458 | 0.035458 | 0.035458 | 0.0 | 4.00 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.06 Other | | 0.07105 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59360 ave 59360 max 59360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59360 Ave neighs/atom = 511.724 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 : 1059540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059540 -1581.894 -1581.894 -1882.7119 437.95621 -100.14739 -5985.9445 -1581.894 0 1059600 -1581.9147 -1581.9147 15.034366 -37.835029 160.6716 -77.733473 -1581.9147 0 1059700 -1581.9152 -1581.9152 -7.5623095 -12.516664 12.745778 -22.916043 -1581.9152 0 1059800 -1581.9152 -1581.9152 -5.157967 -5.9780924 -4.2950251 -5.2007836 -1581.9152 0 1059900 -1581.9152 -1581.9152 -2.1014828 -4.6424347 -5.0298071 3.3677933 -1581.9152 0 1060000 -1581.9152 -1581.9152 -0.026825667 -0.12825904 0.0315875 0.016194538 -1581.9152 0 1060100 -1581.9152 -1581.9152 -0.065398847 -0.079516563 -0.094327257 -0.022352721 -1581.9152 0 1060134 -1581.9152 -1581.9152 -0.067098933 -0.081188439 -0.047615617 -0.072492745 -1581.9152 0 Loop time of 1.0619 on 1 procs for 594 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.89401647 -1581.9152375 -1581.9152375 Force two-norm initial, final = 7.16365 0.000148756 Force max component initial, final = 6.91389 9.37483e-05 Final line search alpha, max atom move = 1 9.37483e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73832 | 0.73832 | 0.73832 | 0.0 | 69.53 Neigh | 0.19269 | 0.19269 | 0.19269 | 0.0 | 18.15 Comm | 0.042142 | 0.042142 | 0.042142 | 0.0 | 3.97 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.06 Other | | 0.088 | | | 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: 59384 ave 59384 max 59384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59384 Ave neighs/atom = 511.931 Neighbor list builds = 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 : 1060134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060134 -1582.4056 -1582.4056 -2349.2969 556.65615 -52.073396 -7552.4735 -1582.4056 0 1060200 -1582.4395 -1582.4395 -52.875977 -68.551221 -73.201995 -16.874716 -1582.4395 0 1060300 -1582.4402 -1582.4402 13.447469 -17.512707 14.067703 43.787409 -1582.4402 0 1060400 -1582.4402 -1582.4402 -0.83880181 2.753777 -4.131369 -1.1388134 -1582.4402 0 1060500 -1582.4402 -1582.4402 1.0268198 2.0481697 0.86461798 0.16767164 -1582.4402 0 1060600 -1582.4402 -1582.4402 0.069207469 0.1224523 0.19663039 -0.11146029 -1582.4402 0 1060700 -1582.4402 -1582.4402 0.2451999 0.29358383 0.085217179 0.35679869 -1582.4402 0 1060800 -1582.4402 -1582.4402 0.42481249 0.59588253 -0.18715482 0.86570975 -1582.4402 0 1060885 -1582.4402 -1582.4402 0.19602205 -0.33694805 0.95470066 -0.02968646 -1582.4402 0 Loop time of 1.28499 on 1 procs for 751 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1582.40555908 -1582.4402137 -1582.4402137 Force two-norm initial, final = 9.041 0.00117458 Force max component initial, final = 8.72101 0.0011021 Final line search alpha, max atom move = 1 0.0011021 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92952 | 0.92952 | 0.92952 | 0.0 | 72.34 Neigh | 0.19446 | 0.19446 | 0.19446 | 0.0 | 15.13 Comm | 0.049514 | 0.049514 | 0.049514 | 0.0 | 3.85 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.06 Other | | 0.1106 | | | 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: 59392 ave 59392 max 59392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59392 Ave neighs/atom = 512 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 : 1060885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060885 -1583.0426 -1583.0426 -2865.168 560.17846 -17.358038 -9138.3244 -1583.0426 0 1060900 -1583.0846 -1583.0846 2234.0175 1936.7234 1597.0855 3168.2436 -1583.0846 0 1061000 -1583.0937 -1583.0937 15.596973 29.089557 8.5111913 9.1901701 -1583.0937 0 1061100 -1583.0944 -1583.0944 9.7696084 10.030946 7.0454463 12.232432 -1583.0944 0 1061200 -1583.0944 -1583.0944 -8.2831125 1.3882158 -13.259776 -12.977777 -1583.0944 0 1061300 -1583.0944 -1583.0944 1.6343913 -0.25551471 3.5698135 1.5888752 -1583.0944 0 1061400 -1583.0944 -1583.0944 0.45050892 0.99854725 0.15855909 0.19442041 -1583.0944 0 1061500 -1583.0944 -1583.0944 0.23364028 0.711928 -0.94388002 0.93287285 -1583.0944 0 1061600 -1583.0944 -1583.0944 0.79893148 -0.39892914 1.7689615 1.0267621 -1583.0944 0 1061700 -1583.0944 -1583.0944 -0.0054938891 0.016620779 -0.019007783 -0.014094664 -1583.0944 0 1061703 -1583.0944 -1583.0944 0.0047751048 -0.01377338 0.0049388158 0.023159879 -1583.0944 0 Loop time of 1.62789 on 1 procs for 818 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 = -1583.04259108 -1583.09436668 -1583.09436668 Force two-norm initial, final = 10.9316 6.97069e-05 Force max component initial, final = 10.5488 2.67345e-05 Final line search alpha, max atom move = 1 2.67345e-05 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1593 | 1.1593 | 1.1593 | 0.0 | 71.22 Neigh | 0.28065 | 0.28065 | 0.28065 | 0.0 | 17.24 Comm | 0.064381 | 0.064381 | 0.064381 | 0.0 | 3.95 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.05 Other | | 0.1225 | | | 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: 59384 ave 59384 max 59384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59384 Ave neighs/atom = 511.931 Neighbor list builds = 224 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061703 -1583.8124 -1583.8124 -3373.3008 549.59203 -6.1298481 -10663.365 -1583.8124 0 1061800 -1583.8841 -1583.8841 -566.10012 -613.96494 -775.93407 -308.40134 -1583.8841 0 1061900 -1583.8847 -1583.8847 -14.464728 -60.172616 -51.57114 68.349571 -1583.8847 0 1062000 -1583.8847 -1583.8847 0.40155831 1.8538305 2.0418486 -2.6910041 -1583.8847 0 1062100 -1583.8847 -1583.8847 0.66081027 -6.9028777 2.1775398 6.7077687 -1583.8847 0 1062200 -1583.8847 -1583.8847 0.17966961 -0.14450026 0.18886503 0.49464407 -1583.8847 0 1062300 -1583.8847 -1583.8847 -0.029762101 -0.0050575497 -0.033931403 -0.050297349 -1583.8847 0 1062400 -1583.8847 -1583.8847 -0.0036785265 -0.013358308 -0.0075506593 0.0098733878 -1583.8847 0 1062500 -1583.8847 -1583.8847 -1.5496872e-07 -7.6127947e-08 -6.8441194e-07 2.9563372e-07 -1583.8847 0 1062555 -1583.8847 -1583.8847 7.7131515e-07 -3.9052126e-07 3.1066093e-06 -4.0214262e-07 -1583.8847 0 Loop time of 1.79342 on 1 procs for 852 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 = -1583.81244114 -1583.88468399 -1583.88468399 Force two-norm initial, final = 12.7534 3.65005e-09 Force max component initial, final = 12.3044 3.58323e-09 Final line search alpha, max atom move = 1 3.58323e-09 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2984 | 1.2984 | 1.2984 | 0.0 | 72.40 Neigh | 0.27972 | 0.27972 | 0.27972 | 0.0 | 15.60 Comm | 0.065801 | 0.065801 | 0.065801 | 0.0 | 3.67 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.05 Other | | 0.1484 | | | 8.28 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: 59416 ave 59416 max 59416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59416 Ave neighs/atom = 512.207 Neighbor list builds = 220 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062555 -1584.7208 -1584.7208 -3909.197 408.04163 9.5149336 -12145.148 -1584.7208 0 1062600 -1584.8119 -1584.8119 236.36719 812.5543 -927.37063 823.9179 -1584.8119 0 1062700 -1584.8166 -1584.8166 8.7671577 7.7559661 4.3490995 14.196408 -1584.8166 0 1062800 -1584.8166 -1584.8166 -2.7789503 -2.2493886 -2.3827757 -3.7046866 -1584.8166 0 1062900 -1584.8167 -1584.8167 -7.5778683 -15.38023 -3.5244478 -3.828927 -1584.8167 0 1063000 -1584.8167 -1584.8167 -0.24156315 -2.8150554 1.9204124 0.16995356 -1584.8167 0 1063100 -1584.8167 -1584.8167 0.051303068 0.16881908 0.032975314 -0.047885191 -1584.8167 0 1063200 -1584.8167 -1584.8167 -0.021301679 -0.036521005 -0.024470481 -0.0029135523 -1584.8167 0 1063300 -1584.8167 -1584.8167 -0.001956258 0.0088063875 0.0090169958 -0.023692157 -1584.8167 0 1063400 -1584.8167 -1584.8167 -0.0097538124 0.0015070579 0.0019629546 -0.03273145 -1584.8167 0 1063425 -1584.8167 -1584.8167 0.018229392 0.024328725 0.024654218 0.005705233 -1584.8167 0 Loop time of 1.77246 on 1 procs for 870 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 = -1584.72079604 -1584.81665748 -1584.81665748 Force two-norm initial, final = 14.5189 4.07028e-05 Force max component initial, final = 14.0078 2.8422e-05 Final line search alpha, max atom move = 1 2.8422e-05 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2667 | 1.2667 | 1.2667 | 0.0 | 71.47 Neigh | 0.257 | 0.257 | 0.257 | 0.0 | 14.50 Comm | 0.058242 | 0.058242 | 0.058242 | 0.0 | 3.29 Output | 0.010116 | 0.010116 | 0.010116 | 0.0 | 0.57 Modify | 0.0098293 | 0.0098293 | 0.0098293 | 0.0 | 0.55 Other | | 0.1705 | | | 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: 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 = 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 : 1063425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063425 -1585.7699 -1585.7699 -4444.5766 182.11496 77.414324 -13593.259 -1585.7699 0 1063500 -1585.8885 -1585.8885 -392.57165 -9.8172167 -495.93492 -671.96281 -1585.8885 0 1063600 -1585.8914 -1585.8914 26.519852 39.95251 53.513499 -13.906454 -1585.8914 0 1063700 -1585.8915 -1585.8915 21.650571 24.042706 11.427964 29.481044 -1585.8915 0 1063800 -1585.8915 -1585.8915 -5.7525214 -22.069776 -10.169923 14.982135 -1585.8915 0 1063900 -1585.8915 -1585.8915 -1.656201 -6.3831649 -6.2395878 7.6541495 -1585.8915 0 1064000 -1585.8915 -1585.8915 -1.1617691 -1.3495241 -0.56311122 -1.572672 -1585.8915 0 1064100 -1585.8915 -1585.8915 -0.32724764 -0.24808147 -0.22046544 -0.51319601 -1585.8915 0 1064200 -1585.8915 -1585.8915 0.0054540291 0.005582739 0.0060967099 0.0046826386 -1585.8915 0 1064300 -1585.8915 -1585.8915 -0.00013550914 2.4347185e-05 -0.00021271024 -0.00021816436 -1585.8915 0 1064400 -1585.8915 -1585.8915 1.5744031e-07 1.1382917e-06 -4.7565243e-07 -1.9031839e-07 -1585.8915 0 1064463 -1585.8915 -1585.8915 9.6879686e-07 9.9650249e-07 1.142165e-06 7.6772313e-07 -1585.8915 0 Loop time of 2.25395 on 1 procs for 1038 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 = -1585.76990931 -1585.89152763 -1585.89152763 Force two-norm initial, final = 16.2405 1.96479e-09 Force max component initial, final = 15.6697 1.31595e-09 Final line search alpha, max atom move = 1 1.31595e-09 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.544 | 1.544 | 1.544 | 0.0 | 68.50 Neigh | 0.37838 | 0.37838 | 0.37838 | 0.0 | 16.79 Comm | 0.10855 | 0.10855 | 0.10855 | 0.0 | 4.82 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.05 Other | | 0.2217 | | | 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: 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 = 275 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064463 -1586.9533 -1586.9533 -4833.3996 -124.7125 196.52174 -14572.008 -1586.9533 0 1064500 -1587.089 -1587.089 -715.99951 -1388.3842 -69.674598 -689.93977 -1587.089 0 1064600 -1587.0981 -1587.0981 -388.51368 -352.4979 -339.47848 -473.56466 -1587.0981 0 1064700 -1587.0982 -1587.0982 4.4484493 4.1323177 -1.750983 10.964013 -1587.0982 0 1064800 -1587.0982 -1587.0982 -2.2134901 -2.6094899 3.2705433 -7.3015237 -1587.0982 0 1064900 -1587.0982 -1587.0982 2.1098327 -4.254191 1.4602387 9.1234504 -1587.0982 0 1065000 -1587.0982 -1587.0982 -0.098803247 -0.17759761 0.57436388 -0.69317602 -1587.0982 0 1065100 -1587.0982 -1587.0982 -0.0008579151 -0.00063893322 0.0033889714 -0.0053237835 -1587.0982 0 1065200 -1587.0982 -1587.0982 -8.8926989e-06 -1.5423114e-05 -2.9387167e-06 -8.3162658e-06 -1587.0982 0 1065300 -1587.0982 -1587.0982 -1.8303829e-07 -8.2229728e-08 -2.9405071e-07 -1.7283443e-07 -1587.0982 0 1065374 -1587.0982 -1587.0982 -1.6360588e-08 -1.0030011e-08 -2.2800363e-08 -1.6251392e-08 -1587.0982 0 Loop time of 1.8945 on 1 procs for 911 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 = -1586.95325347 -1587.098184 -1587.098184 Force two-norm initial, final = 17.4282 4.29847e-11 Force max component initial, final = 16.7882 2.62533e-11 Final line search alpha, max atom move = 1 2.62533e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3601 | 1.3601 | 1.3601 | 0.0 | 71.79 Neigh | 0.29407 | 0.29407 | 0.29407 | 0.0 | 15.52 Comm | 0.078902 | 0.078902 | 0.078902 | 0.0 | 4.16 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.05 Other | | 0.1603 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 248 Dangerous builds = 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 : 1065374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065374 -1588.2434 -1588.2434 -5140.8713 -596.77871 397.15468 -15222.99 -1588.2434 0 1065400 -1588.3884 -1588.3884 240.64833 -448.5492 1455.9112 -285.41702 -1588.3884 0 1065500 -1588.405 -1588.405 -389.05735 -804.7426 -522.8239 160.39444 -1588.405 0 1065600 -1588.4055 -1588.4055 -37.136673 -31.500685 -69.123385 -10.785948 -1588.4055 0 1065700 -1588.4055 -1588.4055 3.8293796 2.4716166 18.239956 -9.2234341 -1588.4055 0 1065800 -1588.4055 -1588.4055 0.3093372 6.317482 -3.5208073 -1.8686631 -1588.4055 0 1065900 -1588.4055 -1588.4055 2.8261658 5.6444139 0.78586087 2.0482225 -1588.4055 0 1066000 -1588.4055 -1588.4055 0.3549486 0.11940129 0.78178327 0.16366123 -1588.4055 0 1066100 -1588.4055 -1588.4055 0.017416438 -0.066319556 0.084384262 0.034184608 -1588.4055 0 1066200 -1588.4055 -1588.4055 -0.029517589 -0.070729108 -0.016956454 -0.00086720411 -1588.4055 0 1066300 -1588.4055 -1588.4055 -0.0057621283 0.020733586 -0.032516395 -0.0055035761 -1588.4055 0 1066400 -1588.4055 -1588.4055 0.0013050118 0.0019728464 0.0046273625 -0.0026851735 -1588.4055 0 1066450 -1588.4055 -1588.4055 0.0028104902 0.0034946224 0.0033524303 0.001584418 -1588.4055 0 Loop time of 2.18084 on 1 procs for 1076 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 = -1588.24343865 -1588.40550712 -1588.40550712 Force two-norm initial, final = 18.2343 5.93944e-06 Force max component initial, final = 17.5273 4.02056e-06 Final line search alpha, max atom move = 1 4.02056e-06 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6527 | 1.6527 | 1.6527 | 0.0 | 75.78 Neigh | 0.25903 | 0.25903 | 0.25903 | 0.0 | 11.88 Comm | 0.07753 | 0.07753 | 0.07753 | 0.0 | 3.56 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.05 Other | | 0.1902 | | | 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: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 246 Dangerous builds = 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 : 1066450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066450 -1589.5852 -1589.5852 -5268.4186 -1230.9166 643.10853 -15217.448 -1589.5852 0 1066500 -1589.7438 -1589.7438 328.68802 -1487.3624 -145.67343 2619.0999 -1589.7438 0 1066600 -1589.7495 -1589.7495 -141.36726 -14.473639 -164.71266 -244.91547 -1589.7495 0 1066700 -1589.7498 -1589.7498 26.501194 42.649129 -19.152838 56.007292 -1589.7498 0 1066800 -1589.7498 -1589.7498 8.9525123 13.180573 14.958266 -1.2813029 -1589.7498 0 1066900 -1589.7498 -1589.7498 -0.11489004 0.11870697 -0.055244041 -0.40813303 -1589.7498 0 1067000 -1589.7498 -1589.7498 -0.68021959 0.15192259 -1.9714019 -0.22117944 -1589.7498 0 1067100 -1589.7498 -1589.7498 -0.073676615 -0.097820175 -0.20950016 0.086290492 -1589.7498 0 1067200 -1589.7498 -1589.7498 0.02490254 0.16095342 0.047835596 -0.13408139 -1589.7498 0 1067300 -1589.7498 -1589.7498 -0.011871288 -0.011452914 0.015618922 -0.039779873 -1589.7498 0 1067400 -1589.7498 -1589.7498 -0.00010638676 0.033907174 0.00063361549 -0.034859949 -1589.7498 0 1067500 -1589.7498 -1589.7498 0.0025521686 -0.0030563099 0.018184704 -0.0074718883 -1589.7498 0 1067533 -1589.7498 -1589.7498 0.00084958984 -0.00014362288 -0.002459416 0.0051518084 -1589.7498 0 Loop time of 1.99288 on 1 procs for 1083 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 = -1589.58520268 -1589.74982483 -1589.74982483 Force two-norm initial, final = 18.2881 6.74493e-06 Force max component initial, final = 17.5097 5.92842e-06 Final line search alpha, max atom move = 1 5.92842e-06 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4234 | 1.4234 | 1.4234 | 0.0 | 71.42 Neigh | 0.33755 | 0.33755 | 0.33755 | 0.0 | 16.94 Comm | 0.071866 | 0.071866 | 0.071866 | 0.0 | 3.61 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.05 Other | | 0.1588 | | | 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: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 282 Dangerous builds = 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 : 1067533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067533 -1590.8787 -1590.8787 -4937.6377 -1977.3898 1208.2697 -14043.793 -1590.8787 0 1067600 -1591.019 -1591.019 -601.74189 -1185.6104 -690.18249 70.567238 -1591.019 0 1067700 -1591.0222 -1591.0222 -17.086541 77.908113 -85.322688 -43.845047 -1591.0222 0 1067800 -1591.0224 -1591.0224 -7.3961516 -6.957571 -8.3305651 -6.9003187 -1591.0224 0 1067900 -1591.0224 -1591.0224 0.44436982 -3.1809447 3.0256389 1.4884153 -1591.0224 0 1068000 -1591.0224 -1591.0224 -0.28758517 -1.1717453 0.787497 -0.47850719 -1591.0224 0 1068100 -1591.0224 -1591.0224 0.05223413 0.035523134 0.039888227 0.081291028 -1591.0224 0 1068200 -1591.0224 -1591.0224 4.1458361e-05 -0.00022520939 7.3147933e-05 0.00027643654 -1591.0224 0 1068300 -1591.0224 -1591.0224 6.9944363e-07 -1.5289499e-08 2.2291644e-06 -1.1554401e-07 -1591.0224 0 1068343 -1591.0224 -1591.0224 2.299979e-08 1.0268476e-07 -7.000072e-08 3.6315325e-08 -1591.0224 0 Loop time of 1.78662 on 1 procs for 810 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 = -1590.87870628 -1591.02240043 -1591.02240043 Force two-norm initial, final = 17.0399 1.50358e-10 Force max component initial, final = 16.1493 1.18005e-10 Final line search alpha, max atom move = 1 1.18005e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.219 | 1.219 | 1.219 | 0.0 | 68.23 Neigh | 0.3329 | 0.3329 | 0.3329 | 0.0 | 18.63 Comm | 0.07896 | 0.07896 | 0.07896 | 0.0 | 4.42 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.05 Other | | 0.1547 | | | 8.66 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: 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 = 256 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068343 -1591.98 -1591.98 -4233.9245 -2816.7338 1814.0664 -11699.106 -1591.98 0 1068400 -1592.0742 -1592.0742 776.25062 1092.8347 735.08217 500.83503 -1592.0742 0 1068500 -1592.0773 -1592.0773 -26.884998 -1.1512232 -63.969902 -15.53387 -1592.0773 0 1068600 -1592.0773 -1592.0773 55.729644 99.181007 -1.2378806 69.245807 -1592.0773 0 1068700 -1592.0773 -1592.0773 3.7151448 -4.4542585 15.023105 0.57658806 -1592.0773 0 1068800 -1592.0773 -1592.0773 -0.036038275 0.15984677 0.15881961 -0.4267812 -1592.0773 0 1068900 -1592.0773 -1592.0773 0.26443956 0.37896829 0.26529006 0.14906033 -1592.0773 0 1069000 -1592.0773 -1592.0773 0.040585913 -0.010707012 0.044647783 0.087816969 -1592.0773 0 1069100 -1592.0773 -1592.0773 4.0119486e-05 -0.00029616369 -2.9478713e-06 0.00041947002 -1592.0773 0 1069200 -1592.0773 -1592.0773 3.4982281e-06 -6.406427e-05 4.4414265e-05 3.0144689e-05 -1592.0773 0 1069300 -1592.0773 -1592.0773 1.0266362e-07 1.3117463e-06 -8.7640695e-07 -1.2734845e-07 -1592.0773 0 1069365 -1592.0773 -1592.0773 -4.4152162e-08 -1.0885123e-07 -6.8360141e-08 4.4754885e-08 -1592.0773 0 Loop time of 2.09582 on 1 procs for 1022 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 = -1591.97997704 -1592.07734459 -1592.07734459 Force two-norm initial, final = 14.5372 1.96851e-10 Force max component initial, final = 13.4456 1.25048e-10 Final line search alpha, max atom move = 1 1.25048e-10 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.512 | 1.512 | 1.512 | 0.0 | 72.14 Neigh | 0.32484 | 0.32484 | 0.32484 | 0.0 | 15.50 Comm | 0.077889 | 0.077889 | 0.077889 | 0.0 | 3.72 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.05 Other | | 0.1798 | | | 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: 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 = 257 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 : 1069365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069365 -1592.728 -1592.728 -2949.7991 -3701.1676 2638.9752 -7787.2047 -1592.728 0 1069400 -1592.7675 -1592.7675 -114.41672 234.28107 -524.791 -52.740218 -1592.7675 0 1069500 -1592.7706 -1592.7706 -108.69912 103.56525 -389.68786 -39.974742 -1592.7706 0 1069600 -1592.7706 -1592.7706 1.4839987 -1.1988554 0.35563571 5.2952158 -1592.7706 0 1069700 -1592.7706 -1592.7706 0.87731225 1.5181761 1.2459861 -0.13222543 -1592.7706 0 1069800 -1592.7706 -1592.7706 0.32034938 0.50258792 0.25377734 0.20468289 -1592.7706 0 1069900 -1592.7706 -1592.7706 0.15605048 0.21948718 0.066323683 0.18234057 -1592.7706 0 1070000 -1592.7706 -1592.7706 0.076632236 0.20860013 0.091004854 -0.069708277 -1592.7706 0 1070100 -1592.7706 -1592.7706 0.13823903 0.29224642 0.039188575 0.083282086 -1592.7706 0 1070200 -1592.7706 -1592.7706 0.0012570474 0.0093756979 -0.0038609378 -0.001743618 -1592.7706 0 1070300 -1592.7706 -1592.7706 4.2239207e-06 7.4560269e-06 2.6746046e-05 -2.1530311e-05 -1592.7706 0 1070400 -1592.7706 -1592.7706 2.550223e-06 -5.3929496e-06 -2.3083389e-06 1.5351957e-05 -1592.7706 0 1070475 -1592.7706 -1592.7706 1.0004168e-07 2.5183065e-07 6.9868408e-07 -6.503897e-07 -1592.7706 0 Loop time of 1.81421 on 1 procs for 1110 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.72798304 -1592.77060182 -1592.77060182 Force two-norm initial, final = 10.694 1.34838e-09 Force max component initial, final = 8.94578 8.02226e-10 Final line search alpha, max atom move = 1 8.02226e-10 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4069 | 1.4069 | 1.4069 | 0.0 | 77.55 Neigh | 0.17153 | 0.17153 | 0.17153 | 0.0 | 9.45 Comm | 0.067382 | 0.067382 | 0.067382 | 0.0 | 3.71 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.01 Modify | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 0.06 Other | | 0.167 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 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 : 1070475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070475 -1593.0211 -1593.0211 -1072.6621 -3804.7868 3452.3713 -2865.5706 -1593.0211 0 1070500 -1593.0273 -1593.0273 -525.03293 -179.49733 -511.69794 -883.90352 -1593.0273 0 1070600 -1593.0278 -1593.0278 -7.7274263 -21.152431 -4.7197129 2.6898656 -1593.0278 0 1070700 -1593.0278 -1593.0278 -7.2557832 -14.60486 -2.7938276 -4.3686622 -1593.0278 0 1070800 -1593.0278 -1593.0278 -0.031397205 3.2236408 -0.27100448 -3.0468279 -1593.0278 0 1070900 -1593.0278 -1593.0278 0.0033746601 -0.0009239378 0.00028817865 0.01075974 -1593.0278 0 1071000 -1593.0278 -1593.0278 -0.0014233725 -0.0017947431 -0.00086743509 -0.0016079394 -1593.0278 0 1071100 -1593.0278 -1593.0278 -3.8180598e-05 0.0011587416 -0.0013364471 6.3163668e-05 -1593.0278 0 1071200 -1593.0278 -1593.0278 8.5441509e-07 3.4765755e-05 3.0421414e-05 -6.2623924e-05 -1593.0278 0 1071269 -1593.0278 -1593.0278 -7.2314105e-07 -9.7952553e-07 -7.2373277e-07 -4.6616485e-07 -1593.0278 0 Loop time of 1.44176 on 1 procs for 794 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 = -1593.02112919 -1593.02782661 -1593.02782661 Force two-norm initial, final = 6.83041 1.53236e-09 Force max component initial, final = 4.36962 1.12509e-09 Final line search alpha, max atom move = 1 1.12509e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1109 | 1.1109 | 1.1109 | 0.0 | 77.05 Neigh | 0.15307 | 0.15307 | 0.15307 | 0.0 | 10.62 Comm | 0.049976 | 0.049976 | 0.049976 | 0.0 | 3.47 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.06 Other | | 0.1269 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 152 Dangerous builds = 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 : 1071269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071269 -1592.8873 -1592.8873 596.55645 -3771.0665 3946.2639 1614.472 -1592.8873 0 1071300 -1592.89 -1592.89 -355.70499 -296.42509 -763.17717 -7.5127081 -1592.89 0 1071400 -1592.8901 -1592.8901 -1.6711494 -4.8666983 -7.6905043 7.5437544 -1592.8901 0 1071500 -1592.8902 -1592.8902 0.67636647 0.15241087 0.62344624 1.2532423 -1592.8902 0 1071600 -1592.8902 -1592.8902 0.018933531 0.029623378 0.016077878 0.011099337 -1592.8902 0 1071700 -1592.8902 -1592.8902 0.0079847541 -0.023120149 0.047831142 -0.00075673102 -1592.8902 0 1071800 -1592.8902 -1592.8902 5.2005838e-05 -0.00034852137 0.00026584535 0.00023869354 -1592.8902 0 1071900 -1592.8902 -1592.8902 1.0208797e-06 9.6507848e-07 2.4065224e-06 -3.0896163e-07 -1592.8902 0 1071967 -1592.8902 -1592.8902 1.3246393e-08 1.8814242e-08 1.5452957e-08 5.4719793e-09 -1592.8902 0 Loop time of 1.36133 on 1 procs for 698 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 = -1592.88727155 -1592.89015203 -1592.89015203 Force two-norm initial, final = 6.56115 6.09213e-11 Force max component initial, final = 4.53165 2.16122e-11 Final line search alpha, max atom move = 1 2.16122e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.029 | 1.029 | 1.029 | 0.0 | 75.59 Neigh | 0.16211 | 0.16211 | 0.16211 | 0.0 | 11.91 Comm | 0.053141 | 0.053141 | 0.053141 | 0.0 | 3.90 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.05 Other | | 0.1162 | | | 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: 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 = 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 : 1071967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071967 -1592.4673 -1592.4673 1822.4635 -3401.387 4043.0044 4825.7732 -1592.4673 0 1072000 -1592.4821 -1592.4821 -132.54913 15.628982 -21.948437 -391.32792 -1592.4821 0 1072100 -1592.4831 -1592.4831 0.064084393 -5.6545855 0.76302917 5.0838095 -1592.4831 0 1072200 -1592.4831 -1592.4831 5.671552 7.8039028 -1.4684579 10.679211 -1592.4831 0 1072300 -1592.4831 -1592.4831 7.9854396 -0.040353649 11.735431 12.261242 -1592.4831 0 1072400 -1592.4831 -1592.4831 0.24304128 1.8075401 -0.4938754 -0.5845409 -1592.4831 0 1072500 -1592.4831 -1592.4831 -0.36954748 -0.88013765 0.58327741 -0.8117822 -1592.4831 0 1072600 -1592.4831 -1592.4831 -0.18478904 -0.22975269 -0.68330877 0.35869433 -1592.4831 0 1072700 -1592.4831 -1592.4831 -0.05612644 -0.032380024 -0.056637502 -0.079361795 -1592.4831 0 1072800 -1592.4831 -1592.4831 -0.013498224 -0.019652983 -0.020790742 -5.094587e-05 -1592.4831 0 1072900 -1592.4831 -1592.4831 -0.0018400176 -0.0033238246 0.0013031668 -0.003499395 -1592.4831 0 1072989 -1592.4831 -1592.4831 -0.0017040472 -0.0044967552 -0.013856467 0.01324108 -1592.4831 0 Loop time of 2.03109 on 1 procs for 1022 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 = -1592.46727056 -1592.48308583 -1592.48308583 Force two-norm initial, final = 8.39058 2.29008e-05 Force max component initial, final = 5.54192 1.59121e-05 Final line search alpha, max atom move = 1 1.59121e-05 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5475 | 1.5475 | 1.5475 | 0.0 | 76.19 Neigh | 0.24984 | 0.24984 | 0.24984 | 0.0 | 12.30 Comm | 0.073999 | 0.073999 | 0.073999 | 0.0 | 3.64 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.05 Other | | 0.1584 | | | 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: 59764 ave 59764 max 59764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59764 Ave neighs/atom = 515.207 Neighbor list builds = 205 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072989 -1591.9233 -1591.9233 2556.6329 -2755.6012 3842.0318 6583.4682 -1591.9233 0 1073000 -1591.9444 -1591.9444 1809.2266 301.17954 1422.1587 3704.3415 -1591.9444 0 1073100 -1591.9498 -1591.9498 -28.3639 -44.612578 -84.645149 44.166027 -1591.9498 0 1073200 -1591.9501 -1591.9501 -2.8220122 -5.738844 -3.3551247 0.62793219 -1591.9501 0 1073300 -1591.9501 -1591.9501 -4.6087022 -17.85836 -18.906702 22.938955 -1591.9501 0 1073400 -1591.9501 -1591.9501 1.2133942 1.0722102 1.6689963 0.89897612 -1591.9501 0 1073500 -1591.9501 -1591.9501 0.068036937 -0.0055591647 -0.07836864 0.28803862 -1591.9501 0 1073600 -1591.9501 -1591.9501 -0.022147254 -0.055912771 -0.049184417 0.038655426 -1591.9501 0 1073700 -1591.9501 -1591.9501 0.00015404259 0.00035634977 0.00024957253 -0.00014379453 -1591.9501 0 1073800 -1591.9501 -1591.9501 1.5732709e-08 -9.4157522e-07 3.9020466e-07 5.9856868e-07 -1591.9501 0 1073900 -1591.9501 -1591.9501 1.664261e-07 7.6948315e-08 1.9396258e-07 2.283674e-07 -1591.9501 0 1073991 -1591.9501 -1591.9501 -2.3094445e-08 -1.9911603e-08 -2.0826576e-08 -2.8545155e-08 -1591.9501 0 Loop time of 1.81408 on 1 procs for 1002 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 = -1591.92326878 -1591.95007201 -1591.95007201 Force two-norm initial, final = 9.57917 5.4523e-11 Force max component initial, final = 7.56167 3.27848e-11 Final line search alpha, max atom move = 1 3.27848e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3623 | 1.3623 | 1.3623 | 0.0 | 75.10 Neigh | 0.2255 | 0.2255 | 0.2255 | 0.0 | 12.43 Comm | 0.065389 | 0.065389 | 0.065389 | 0.0 | 3.60 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.06 Other | | 0.1596 | | | 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: 59716 ave 59716 max 59716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59716 Ave neighs/atom = 514.793 Neighbor list builds = 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 : 1073991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073991 -1591.375 -1591.375 2659.3797 -2283.3199 3313.8901 6947.5689 -1591.375 0 1074000 -1591.3955 -1591.3955 -2927.9982 -1743.7755 -2167.0875 -4873.1318 -1591.3955 0 1074100 -1591.4032 -1591.4032 45.339098 8.5069264 190.11094 -62.600572 -1591.4032 0 1074200 -1591.4035 -1591.4035 0.02364641 13.064855 -0.55055262 -12.443363 -1591.4035 0 1074300 -1591.4035 -1591.4035 -1.7927781 -4.1734068 -2.6657549 1.4608275 -1591.4035 0 1074400 -1591.4035 -1591.4035 -0.21108585 -0.085833214 -0.27296751 -0.27445681 -1591.4035 0 1074500 -1591.4035 -1591.4035 0.01574464 0.04206003 0.023967593 -0.018793702 -1591.4035 0 1074600 -1591.4035 -1591.4035 0.005741843 -0.0032589263 -0.0087302468 0.029214702 -1591.4035 0 1074700 -1591.4035 -1591.4035 0.00090894363 -0.00049880898 -0.020769648 0.023995288 -1591.4035 0 1074800 -1591.4035 -1591.4035 -0.00031827108 -0.0029347316 0.0031123862 -0.0011324678 -1591.4035 0 1074900 -1591.4035 -1591.4035 -4.9982506e-06 -4.255659e-06 -4.1337598e-06 -6.605333e-06 -1591.4035 0 1074992 -1591.4035 -1591.4035 -2.0899264e-07 -6.229503e-07 6.3940836e-08 -6.7968447e-08 -1591.4035 0 Loop time of 1.6602 on 1 procs for 1001 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.37501935 -1591.40354001 -1591.40354001 Force two-norm initial, final = 9.51302 7.43633e-10 Force max component initial, final = 7.98166 7.15948e-10 Final line search alpha, max atom move = 1 7.15948e-10 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2637 | 1.2637 | 1.2637 | 0.0 | 76.12 Neigh | 0.18314 | 0.18314 | 0.18314 | 0.0 | 11.03 Comm | 0.062283 | 0.062283 | 0.062283 | 0.0 | 3.75 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.06 Other | | 0.1498 | | | 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: 59700 ave 59700 max 59700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59700 Ave neighs/atom = 514.655 Neighbor list builds = 176 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074992 -1590.8942 -1590.8942 2248.7825 -1812.0861 2583.3687 5975.0649 -1590.8942 0 1075000 -1590.9093 -1590.9093 -778.22573 -317.2604 -1187.725 -829.69184 -1590.9093 0 1075100 -1590.9162 -1590.9162 -18.096217 -14.062502 -20.623372 -19.602778 -1590.9162 0 1075200 -1590.9162 -1590.9162 -18.970952 -36.060358 -6.7103698 -14.142127 -1590.9162 0 1075300 -1590.9163 -1590.9163 10.495098 6.5563337 19.415473 5.5134862 -1590.9163 0 1075400 -1590.9163 -1590.9163 -0.98733135 -6.4150364 0.8037709 2.6492715 -1590.9163 0 1075500 -1590.9163 -1590.9163 0.30712982 0.87852515 -0.061401904 0.1042662 -1590.9163 0 1075600 -1590.9163 -1590.9163 0.15231948 0.20999226 0.27169381 -0.024727634 -1590.9163 0 1075700 -1590.9163 -1590.9163 0.032866056 0.034330987 0.027337123 0.036930059 -1590.9163 0 1075800 -1590.9163 -1590.9163 0.00045108132 0.00087903526 0.0006650238 -0.00019081508 -1590.9163 0 1075900 -1590.9163 -1590.9163 6.6424731e-06 1.9654702e-05 -9.7566394e-06 1.0029357e-05 -1590.9163 0 1076000 -1590.9163 -1590.9163 4.5048169e-06 2.9503233e-06 5.49149e-06 5.0726373e-06 -1590.9163 0 1076013 -1590.9163 -1590.9163 -7.2538371e-08 2.4380493e-07 4.3861542e-07 -9.0003546e-07 -1590.9163 0 Loop time of 1.8459 on 1 procs for 1021 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 = -1590.89418361 -1590.91625101 -1590.91625101 Force two-norm initial, final = 8.03437 1.21898e-09 Force max component initial, final = 6.86606 1.03421e-09 Final line search alpha, max atom move = 1 1.03421e-09 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4156 | 1.4156 | 1.4156 | 0.0 | 76.69 Neigh | 0.20878 | 0.20878 | 0.20878 | 0.0 | 11.31 Comm | 0.064904 | 0.064904 | 0.064904 | 0.0 | 3.52 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.06 Other | | 0.1554 | | | 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: 59668 ave 59668 max 59668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59668 Ave neighs/atom = 514.379 Neighbor list builds = 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 : 1076013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076013 -1590.5165 -1590.5165 1778.1824 -1298.024 1904.2132 4728.3581 -1590.5165 0 1076100 -1590.5302 -1590.5302 -63.706835 -98.090014 -4.5332849 -88.497205 -1590.5302 0 1076200 -1590.5303 -1590.5303 -0.40460699 7.9153207 -5.9635843 -3.1655574 -1590.5303 0 1076300 -1590.5304 -1590.5304 0.23942694 0.025466957 2.3536129 -1.660799 -1590.5304 0 1076400 -1590.5304 -1590.5304 6.0125109 11.536022 3.6283654 2.8731454 -1590.5304 0 1076500 -1590.5304 -1590.5304 0.086647028 -0.1820393 0.3898209 0.052159486 -1590.5304 0 1076600 -1590.5304 -1590.5304 0.0031775025 -0.023703548 -0.056191544 0.0894276 -1590.5304 0 1076700 -1590.5304 -1590.5304 0.00057195317 0.004159816 0.00060481729 -0.0030487738 -1590.5304 0 1076800 -1590.5304 -1590.5304 6.6600796e-09 -8.3837475e-07 2.3482761e-06 -1.4899211e-06 -1590.5304 0 1076874 -1590.5304 -1590.5304 1.158888e-07 5.0930528e-08 1.3292192e-07 1.6381394e-07 -1590.5304 0 Loop time of 1.44346 on 1 procs for 861 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.51650629 -1590.5303555 -1590.5303555 Force two-norm initial, final = 6.25993 2.79603e-10 Force max component initial, final = 5.43457 1.88276e-10 Final line search alpha, max atom move = 1 1.88276e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.08 | 1.08 | 1.08 | 0.0 | 74.82 Neigh | 0.17922 | 0.17922 | 0.17922 | 0.0 | 12.42 Comm | 0.054517 | 0.054517 | 0.054517 | 0.0 | 3.78 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.06 Other | | 0.1286 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59732 ave 59732 max 59732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59732 Ave neighs/atom = 514.931 Neighbor list builds = 176 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076874 -1590.2646 -1590.2646 1249.3129 -778.53597 1278.5172 3247.9573 -1590.2646 0 1076900 -1590.2703 -1590.2703 -58.686054 -77.615327 -104.24307 5.8002396 -1590.2703 0 1077000 -1590.2709 -1590.2709 73.35702 85.12825 37.327577 97.615234 -1590.2709 0 1077100 -1590.271 -1590.271 -3.9974865 -8.566066 -4.5495998 1.1232063 -1590.271 0 1077200 -1590.271 -1590.271 1.8200158 2.160618 1.8162865 1.4831428 -1590.271 0 1077300 -1590.271 -1590.271 -1.7077989 -1.2695218 -1.2773365 -2.5765384 -1590.271 0 1077400 -1590.271 -1590.271 -0.019100205 -0.0032304977 0.01937706 -0.073447178 -1590.271 0 1077475 -1590.271 -1590.271 -0.016646694 0.12026948 -0.053509241 -0.11670032 -1590.271 0 Loop time of 1.02186 on 1 procs for 601 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.26460103 -1590.2709996 -1590.2709996 Force two-norm initial, final = 4.25324 0.000204664 Force max component initial, final = 3.73369 0.000138277 Final line search alpha, max atom move = 1 0.000138277 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73834 | 0.73834 | 0.73834 | 0.0 | 72.25 Neigh | 0.15592 | 0.15592 | 0.15592 | 0.0 | 15.26 Comm | 0.039586 | 0.039586 | 0.039586 | 0.0 | 3.87 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.06 Other | | 0.08731 | | | 8.54 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: 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 = 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 : 1077475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077475 -1590.1482 -1590.1482 537.23803 -417.5665 551.16833 1478.1123 -1590.1482 0 1077500 -1590.1494 -1590.1494 -125.50446 -108.31501 -268.09291 -0.10546528 -1590.1494 0 1077600 -1590.1496 -1590.1496 25.123743 -13.345347 36.148879 52.567698 -1590.1496 0 1077700 -1590.1496 -1590.1496 0.32618814 3.5489782 1.3851302 -3.955544 -1590.1496 0 1077800 -1590.1496 -1590.1496 -0.10164569 -0.54128234 0.24569922 -0.0093539418 -1590.1496 0 1077900 -1590.1496 -1590.1496 0.13550224 0.11110916 0.16553063 0.12986694 -1590.1496 0 1078000 -1590.1496 -1590.1496 0.13168756 0.33888182 0.095181415 -0.039000565 -1590.1496 0 1078100 -1590.1496 -1590.1496 0.015508754 0.0095276718 0.011143441 0.02585515 -1590.1496 0 1078122 -1590.1496 -1590.1496 0.0068912546 0.018617618 0.017903796 -0.01584765 -1590.1496 0 Loop time of 1.08641 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 = -1590.14817201 -1590.1495697 -1590.1495697 Force two-norm initial, final = 1.94416 5.43266e-05 Force max component initial, final = 1.69937 2.1406e-05 Final line search alpha, max atom move = 1 2.1406e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81611 | 0.81611 | 0.81611 | 0.0 | 75.12 Neigh | 0.12929 | 0.12929 | 0.12929 | 0.0 | 11.90 Comm | 0.041556 | 0.041556 | 0.041556 | 0.0 | 3.83 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.06 Other | | 0.09865 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59676 ave 59676 max 59676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59676 Ave neighs/atom = 514.448 Neighbor list builds = 118 Dangerous builds = 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 : 1078122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078122 -1590.1698 -1590.1698 -104.26183 11.959155 -90.73961 -234.00504 -1590.1698 0 1078200 -1590.1698 -1590.1698 1.6916368 2.1819379 1.635506 1.2574665 -1590.1698 0 1078300 -1590.1698 -1590.1698 -0.19129641 -0.21814435 0.073580141 -0.42932503 -1590.1698 0 1078400 -1590.1698 -1590.1698 -0.19773652 -0.39218414 -0.22648963 0.025464232 -1590.1698 0 1078500 -1590.1698 -1590.1698 0.057008209 -0.022803356 -0.010733647 0.20456163 -1590.1698 0 1078600 -1590.1698 -1590.1698 0.0056701828 -0.045475753 0.028421166 0.034065135 -1590.1698 0 1078700 -1590.1698 -1590.1698 -2.5385144e-05 -7.7005919e-05 -0.00016543866 0.00016628914 -1590.1698 0 1078800 -1590.1698 -1590.1698 -3.5010256e-05 -4.0098336e-05 -6.6744953e-05 1.8125194e-06 -1590.1698 0 1078900 -1590.1698 -1590.1698 7.9611191e-08 1.6580431e-07 3.3584515e-08 3.944475e-08 -1590.1698 0 1078956 -1590.1698 -1590.1698 4.4981285e-07 4.1392307e-08 6.2357755e-07 6.8446868e-07 -1590.1698 0 Loop time of 1.25474 on 1 procs for 834 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.16978232 -1590.16981308 -1590.16981308 Force two-norm initial, final = 0.297749 1.08575e-09 Force max component initial, final = 0.269047 7.86967e-10 Final line search alpha, max atom move = 1 7.86967e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0305 | 1.0305 | 1.0305 | 0.0 | 82.13 Neigh | 0.053871 | 0.053871 | 0.053871 | 0.0 | 4.29 Comm | 0.045239 | 0.045239 | 0.045239 | 0.0 | 3.61 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.07 Other | | 0.1241 | | | 9.89 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: 59668 ave 59668 max 59668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59668 Ave neighs/atom = 514.379 Neighbor list builds = 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 : 1078956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078956 -1590.3287 -1590.3287 -738.8699 434.45802 -719.68849 -1931.3792 -1590.3287 0 1079000 -1590.3309 -1590.3309 -39.622449 -44.513929 -37.505656 -36.847762 -1590.3309 0 1079100 -1590.331 -1590.331 6.2423512 9.5186708 2.6091668 6.5992159 -1590.331 0 1079200 -1590.331 -1590.331 -0.61405235 -3.1257831 1.9787836 -0.6951576 -1590.331 0 1079300 -1590.331 -1590.331 0.024965204 -0.06094787 -0.090719622 0.2265631 -1590.331 0 1079320 -1590.331 -1590.331 0.063634413 0.10851153 0.10360255 -0.021210832 -1590.331 0 Loop time of 0.647075 on 1 procs for 364 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.32870923 -1590.33102732 -1590.33102732 Force two-norm initial, final = 2.5044 0.000201302 Force max component initial, final = 2.22058 0.000124748 Final line search alpha, max atom move = 1 0.000124748 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44845 | 0.44845 | 0.44845 | 0.0 | 69.30 Neigh | 0.11876 | 0.11876 | 0.11876 | 0.0 | 18.35 Comm | 0.02552 | 0.02552 | 0.02552 | 0.0 | 3.94 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.06 Other | | 0.05389 | | | 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: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079320 -1590.6203 -1590.6203 -1274.6958 969.31382 -1332.5615 -3460.8397 -1590.6203 0 1079400 -1590.6279 -1590.6279 -197.59858 -356.82637 -146.30183 -89.667535 -1590.6279 0 1079500 -1590.6281 -1590.6281 10.134209 5.2646594 0.27394624 24.864021 -1590.6281 0 1079600 -1590.6281 -1590.6281 4.462807 -8.6550413 19.817634 2.2258287 -1590.6281 0 1079700 -1590.6281 -1590.6281 -1.2505865 -0.33310929 -0.45222326 -2.9664269 -1590.6281 0 1079800 -1590.6281 -1590.6281 0.013630276 0.024545152 0.011271639 0.0050740363 -1590.6281 0 1079803 -1590.6281 -1590.6281 0.044389449 0.066576861 0.030476774 0.036114713 -1590.6281 0 Loop time of 0.858954 on 1 procs for 483 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.62029687 -1590.62806026 -1590.62806026 Force two-norm initial, final = 4.55755 9.52343e-05 Force max component initial, final = 3.97877 7.6527e-05 Final line search alpha, max atom move = 1 7.6527e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59695 | 0.59695 | 0.59695 | 0.0 | 69.50 Neigh | 0.15564 | 0.15564 | 0.15564 | 0.0 | 18.12 Comm | 0.034036 | 0.034036 | 0.034036 | 0.0 | 3.96 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.06 Other | | 0.07172 | | | 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: 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 = 150 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079803 -1591.0321 -1591.0321 -1766.4975 1372.5218 -1918.3402 -4753.674 -1591.0321 0 1079900 -1591.0471 -1591.0471 63.257589 67.623841 82.75085 39.398076 -1591.0471 0 1080000 -1591.0473 -1591.0473 4.6229192 5.210496 3.017911 5.6403505 -1591.0473 0 1080100 -1591.0473 -1591.0473 1.6102284 1.613169 1.5899533 1.6275628 -1591.0473 0 1080200 -1591.0473 -1591.0473 4.1658054 8.0091488 2.046749 2.4415184 -1591.0473 0 1080300 -1591.0473 -1591.0473 -0.38677599 -0.70988313 0.32383454 -0.77427939 -1591.0473 0 1080400 -1591.0473 -1591.0473 0.066301111 -0.1170119 0.24547249 0.070442736 -1591.0473 0 1080500 -1591.0473 -1591.0473 -0.10724341 -0.310404 0.083887669 -0.095213894 -1591.0473 0 1080593 -1591.0473 -1591.0473 -0.020280675 -0.073640792 0.015138135 -0.002339367 -1591.0473 0 Loop time of 1.38412 on 1 procs for 790 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.03210293 -1591.04727056 -1591.04727056 Force two-norm initial, final = 6.31208 8.99007e-05 Force max component initial, final = 5.46437 8.46291e-05 Final line search alpha, max atom move = 1 8.46291e-05 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98562 | 0.98562 | 0.98562 | 0.0 | 71.21 Neigh | 0.22289 | 0.22289 | 0.22289 | 0.0 | 16.10 Comm | 0.05461 | 0.05461 | 0.05461 | 0.0 | 3.95 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.06 Other | | 0.12 | | | 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: 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 = 216 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080593 -1591.537 -1591.537 -2157.8339 1774.7972 -2501.2728 -5747.026 -1591.537 0 1080600 -1591.5523 -1591.5523 -192.20633 -585.41295 -473.3568 482.15075 -1591.5523 0 1080700 -1591.5594 -1591.5594 3.1724558 -26.264019 35.40795 0.37343617 -1591.5594 0 1080800 -1591.5596 -1591.5596 -51.003302 -143.21125 -98.533467 88.734809 -1591.5596 0 1080900 -1591.5596 -1591.5596 -5.1264413 1.9303538 -23.984333 6.6746548 -1591.5596 0 1081000 -1591.5596 -1591.5596 0.10167062 0.27191881 0.15939739 -0.12630434 -1591.5596 0 1081100 -1591.5596 -1591.5596 0.33769967 0.48924087 0.54752408 -0.023665943 -1591.5596 0 1081200 -1591.5596 -1591.5596 0.019830342 0.016378126 -0.00177978 0.044892681 -1591.5596 0 1081300 -1591.5596 -1591.5596 -0.00056777457 0.018815927 -0.02322313 0.0027038785 -1591.5596 0 1081400 -1591.5596 -1591.5596 -8.5078952e-05 -3.9783557e-05 -3.4523121e-05 -0.00018093018 -1591.5596 0 1081500 -1591.5596 -1591.5596 4.3149019e-06 9.1869487e-06 -2.0229644e-06 5.7807214e-06 -1591.5596 0 1081600 -1591.5596 -1591.5596 -2.7972179e-07 -7.6449548e-08 -2.7729452e-07 -4.8542132e-07 -1591.5596 0 1081606 -1591.5596 -1591.5596 7.168204e-08 3.4732229e-07 2.8364308e-08 -1.6064048e-07 -1591.5596 0 Loop time of 1.65007 on 1 procs for 1013 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.53699396 -1591.55958368 -1591.55958368 Force two-norm initial, final = 7.74129 4.61213e-10 Force max component initial, final = 6.60506 3.99048e-10 Final line search alpha, max atom move = 1 3.99048e-10 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2637 | 1.2637 | 1.2637 | 0.0 | 76.59 Neigh | 0.17117 | 0.17117 | 0.17117 | 0.0 | 10.37 Comm | 0.061727 | 0.061727 | 0.061727 | 0.0 | 3.74 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.06 Other | | 0.1522 | | | 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: 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 = 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 : 1081606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081606 -1592.0888 -1592.0888 -2403.6279 2216.7054 -3049.6398 -6377.9493 -1592.0888 0 1081700 -1592.1156 -1592.1156 127.88789 192.76419 41.489907 149.40958 -1592.1156 0 1081800 -1592.1158 -1592.1158 22.197733 12.459372 12.089573 42.044253 -1592.1158 0 1081900 -1592.1158 -1592.1158 -0.24668532 -0.29329322 -1.77555 1.3287872 -1592.1158 0 1082000 -1592.1158 -1592.1158 -0.55914618 0.2356946 7.4079573 -9.3210904 -1592.1158 0 1082100 -1592.1158 -1592.1158 1.1873773 -1.7839649 1.9937273 3.3523695 -1592.1158 0 1082200 -1592.1158 -1592.1158 0.046773614 0.17976199 0.21469006 -0.25413121 -1592.1158 0 1082258 -1592.1158 -1592.1158 0.024021852 0.057479083 0.0067262386 0.0078602355 -1592.1158 0 Loop time of 1.24567 on 1 procs for 652 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.08880478 -1592.11580367 -1592.11580367 Force two-norm initial, final = 8.77561 7.96017e-05 Force max component initial, final = 7.32861 6.60207e-05 Final line search alpha, max atom move = 1 6.60207e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83556 | 0.83556 | 0.83556 | 0.0 | 67.08 Neigh | 0.25658 | 0.25658 | 0.25658 | 0.0 | 20.60 Comm | 0.04984 | 0.04984 | 0.04984 | 0.0 | 4.00 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.05 Other | | 0.1029 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 234 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 : 1082258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082258 -1592.6096 -1592.6096 -2149.3285 2763.3227 -3510.2637 -5701.0445 -1592.6096 0 1082300 -1592.6316 -1592.6316 -295.85836 -114.99832 -145.24241 -627.33435 -1592.6316 0 1082400 -1592.6328 -1592.6328 79.590657 155.27225 -3.0866713 86.586393 -1592.6328 0 1082500 -1592.6328 -1592.6328 -25.931678 -35.466579 21.945149 -64.273603 -1592.6328 0 1082600 -1592.6328 -1592.6328 -2.4509039 -4.6027424 -4.3282428 1.5782735 -1592.6328 0 1082700 -1592.6328 -1592.6328 -0.39986356 -2.1109602 0.12425793 0.78711156 -1592.6328 0 1082800 -1592.6328 -1592.6328 0.017348709 -0.021164744 0.061977835 0.011233037 -1592.6328 0 1082900 -1592.6328 -1592.6328 0.0097606232 0.016156423 0.0019008189 0.011224628 -1592.6328 0 1082952 -1592.6328 -1592.6328 -0.0043455065 -0.00019178855 -0.0073015919 -0.005543139 -1592.6328 0 Loop time of 1.23592 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.60964264 -1592.63284415 -1592.63284415 Force two-norm initial, final = 8.55281 1.06355e-05 Force max component initial, final = 6.54928 8.38756e-06 Final line search alpha, max atom move = 1 8.38756e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88582 | 0.88582 | 0.88582 | 0.0 | 71.67 Neigh | 0.19218 | 0.19218 | 0.19218 | 0.0 | 15.55 Comm | 0.048379 | 0.048379 | 0.048379 | 0.0 | 3.91 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.05 Other | | 0.1087 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 186 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 : 1082952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082952 -1592.9769 -1592.9769 -1486.0958 3293.5374 -3802.5482 -3949.2767 -1592.9769 0 1083000 -1592.9882 -1592.9882 -17.850447 205.37245 -105.72626 -153.19752 -1592.9882 0 1083100 -1592.9887 -1592.9887 -19.797638 -1.6828623 -7.6603623 -50.04969 -1592.9887 0 1083200 -1592.9887 -1592.9887 4.0870649 11.763884 -13.763538 14.260849 -1592.9887 0 1083300 -1592.9887 -1592.9887 -1.183295 -0.52820137 -3.1452649 0.12358136 -1592.9887 0 1083400 -1592.9887 -1592.9887 -3.8094605 -1.8768718 -5.6367232 -3.9147865 -1592.9887 0 1083500 -1592.9887 -1592.9887 0.098814884 1.1137503 -0.17457161 -0.64273402 -1592.9887 0 1083569 -1592.9887 -1592.9887 0.083607281 0.15936331 0.081631665 0.00982687 -1592.9887 0 Loop time of 1.09725 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 = -1592.97693416 -1592.98869726 -1592.98869726 Force two-norm initial, final = 7.47431 0.000287151 Force max component initial, final = 4.53594 0.000182964 Final line search alpha, max atom move = 1 0.000182964 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78378 | 0.78378 | 0.78378 | 0.0 | 71.43 Neigh | 0.17172 | 0.17172 | 0.17172 | 0.0 | 15.65 Comm | 0.043611 | 0.043611 | 0.043611 | 0.0 | 3.97 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.06 Other | | 0.09737 | | | 8.87 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: 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 = 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 : 1083569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083569 -1593.0388 -1593.0388 -209.22232 3777.3178 -3819.3499 -585.63487 -1593.0388 0 1083600 -1593.0402 -1593.0402 15.178805 26.795586 2.1114586 16.629372 -1593.0402 0 1083700 -1593.0402 -1593.0402 -0.76376159 -0.034147883 -1.6542029 -0.60293396 -1593.0402 0 1083800 -1593.0402 -1593.0402 -0.095744881 -0.020003456 -0.26446431 -0.0027668752 -1593.0402 0 1083900 -1593.0402 -1593.0402 0.097109283 0.10770203 0.051112289 0.13251353 -1593.0402 0 1084000 -1593.0402 -1593.0402 -2.2013179e-05 -6.2682213e-07 -2.2329198e-05 -4.3083516e-05 -1593.0402 0 1084100 -1593.0402 -1593.0402 6.5797334e-09 4.4687417e-08 -9.2454901e-08 6.7506684e-08 -1593.0402 0 1084153 -1593.0402 -1593.0402 -9.4657419e-08 -4.8174204e-09 -1.018669e-07 -1.7728794e-07 -1593.0402 0 Loop time of 0.938449 on 1 procs for 584 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1593.03882045 -1593.0402209 -1593.0402209 Force two-norm initial, final = 6.20882 2.40564e-10 Force max component initial, final = 4.38611 2.03598e-10 Final line search alpha, max atom move = 1 2.03598e-10 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73655 | 0.73655 | 0.73655 | 0.0 | 78.49 Neigh | 0.076105 | 0.076105 | 0.076105 | 0.0 | 8.11 Comm | 0.034991 | 0.034991 | 0.034991 | 0.0 | 3.73 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.06 Other | | 0.09006 | | | 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: 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 = 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 : 1084153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084153 -1592.663 -1592.663 1617.6459 4029.6533 -3487.7349 4311.0195 -1592.663 0 1084200 -1592.6754 -1592.6754 -67.95006 -235.34462 51.521905 -20.027464 -1592.6754 0 1084300 -1592.676 -1592.676 19.499519 52.885007 5.7786452 -0.16509533 -1592.676 0 1084400 -1592.676 -1592.676 -9.0752129 -9.4223376 -16.074736 -1.7285649 -1592.676 0 1084500 -1592.676 -1592.676 -0.051415386 -0.056821871 -0.067258316 -0.030165971 -1592.676 0 1084600 -1592.676 -1592.676 -3.8170137e-05 8.8232288e-05 -0.00023674662 3.4003925e-05 -1592.676 0 1084700 -1592.676 -1592.676 1.0041691e-08 9.3256386e-08 6.8037091e-08 -1.3116841e-07 -1592.676 0 1084712 -1592.676 -1592.676 3.9237844e-07 -2.3486884e-06 5.8498518e-06 -2.3240281e-06 -1592.676 0 Loop time of 0.991652 on 1 procs for 559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.66304552 -1592.67598681 -1592.67598681 Force two-norm initial, final = 8.01632 7.98624e-09 Force max component initial, final = 4.95064 6.72049e-09 Final line search alpha, max atom move = 1 6.72049e-09 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69942 | 0.69942 | 0.69942 | 0.0 | 70.53 Neigh | 0.16805 | 0.16805 | 0.16805 | 0.0 | 16.95 Comm | 0.03906 | 0.03906 | 0.03906 | 0.0 | 3.94 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.06 Other | | 0.08439 | | | 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: 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 = 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 : 1084712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084712 -1591.8214 -1591.8214 3630.719 3842.4923 -2868.5365 9918.2013 -1591.8214 0 1084800 -1591.8809 -1591.8809 460.64863 666.44685 260.5826 454.91645 -1591.8809 0 1084900 -1591.8815 -1591.8815 -20.604803 -26.624064 -6.5499023 -28.640444 -1591.8815 0 1085000 -1591.8815 -1591.8815 -12.491636 -11.047688 -21.072693 -5.3545268 -1591.8815 0 1085100 -1591.8815 -1591.8815 0.38875756 0.85456904 -1.3472741 1.6589777 -1591.8815 0 1085200 -1591.8815 -1591.8815 -0.39816067 -0.56892906 -0.82052636 0.19497341 -1591.8815 0 1085230 -1591.8815 -1591.8815 -0.015974938 -0.16659725 -0.18890604 0.30757848 -1591.8815 0 Loop time of 1.01932 on 1 procs for 518 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.82143164 -1591.88148495 -1591.88148495 Force two-norm initial, final = 13.1202 0.000598714 Force max component initial, final = 11.3914 0.000353228 Final line search alpha, max atom move = 1 0.000353228 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65267 | 0.65267 | 0.65267 | 0.0 | 64.03 Neigh | 0.24386 | 0.24386 | 0.24386 | 0.0 | 23.92 Comm | 0.041747 | 0.041747 | 0.041747 | 0.0 | 4.10 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.05 Other | | 0.08041 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1085230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085230 -1590.6272 -1590.6272 5400.9194 3277.3571 -2078.4297 15003.831 -1590.6272 0 1085300 -1590.7519 -1590.7519 51.882628 -161.71766 515.59028 -198.22473 -1590.7519 0 1085400 -1590.7536 -1590.7536 -100.45962 -51.795947 -178.342 -71.24091 -1590.7536 0 1085500 -1590.7537 -1590.7537 18.99672 -19.81714 15.864436 60.942865 -1590.7537 0 1085600 -1590.7537 -1590.7537 -1.0620555 -0.22098766 -0.67834033 -2.2868386 -1590.7537 0 1085700 -1590.7537 -1590.7537 0.64037461 1.2165585 1.1802961 -0.47573077 -1590.7537 0 1085800 -1590.7537 -1590.7537 0.010391273 -0.035433179 -0.015307797 0.081914794 -1590.7537 0 1085900 -1590.7537 -1590.7537 0.051018419 0.1116152 0.084945658 -0.043505608 -1590.7537 0 1085995 -1590.7537 -1590.7537 -0.067406111 -0.087437607 -0.094464812 -0.020315914 -1590.7537 0 Loop time of 1.38856 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.62719533 -1590.75367238 -1590.75367238 Force two-norm initial, final = 18.5382 0.000155371 Force max component initial, final = 17.2377 0.000108593 Final line search alpha, max atom move = 1 0.000108593 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95178 | 0.95178 | 0.95178 | 0.0 | 68.54 Neigh | 0.26561 | 0.26561 | 0.26561 | 0.0 | 19.13 Comm | 0.055301 | 0.055301 | 0.055301 | 0.0 | 3.98 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.06 Other | | 0.1149 | | | 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: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 251 Dangerous builds = 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 : 1085995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085995 -1589.2671 -1589.2671 6425.9109 2370.3145 -1374.4737 18281.892 -1589.2671 0 1086000 -1589.3807 -1589.3807 -11558.114 -8903.2149 -11688.946 -14082.182 -1589.3807 0 1086100 -1589.4427 -1589.4427 -334.62188 -260.38862 -149.2199 -594.25713 -1589.4427 0 1086200 -1589.4454 -1589.4454 26.486018 -8.7162107 75.664894 12.509369 -1589.4454 0 1086300 -1589.4454 -1589.4454 1.7222744 2.4250693 3.0512624 -0.3095086 -1589.4454 0 1086400 -1589.4454 -1589.4454 2.643731 1.883648 1.1003143 4.9472306 -1589.4454 0 1086500 -1589.4454 -1589.4454 -0.01302654 0.077322166 -0.029362822 -0.087038965 -1589.4454 0 1086579 -1589.4454 -1589.4454 -0.0030867895 -0.0091949993 -0.00069182427 0.00062645506 -1589.4454 0 Loop time of 1.09895 on 1 procs for 584 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.26706377 -1589.44542226 -1589.44542226 Force two-norm initial, final = 22.1364 1.06531e-05 Force max component initial, final = 21.0137 1.0576e-05 Final line search alpha, max atom move = 1 1.0576e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7205 | 0.7205 | 0.7205 | 0.0 | 65.56 Neigh | 0.24549 | 0.24549 | 0.24549 | 0.0 | 22.34 Comm | 0.044669 | 0.044669 | 0.044669 | 0.0 | 4.06 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.06 Other | | 0.08748 | | | 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: 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 = 228 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086579 -1587.8992 -1587.8992 6739.5223 1471.7223 -826.00823 19572.853 -1587.8992 0 1086600 -1588.0726 -1588.0726 -3820.6598 -7177.5687 -2783.0705 -1501.3402 -1588.0726 0 1086700 -1588.096 -1588.096 -648.64127 -712.71421 -1139.1364 -94.073228 -1588.096 0 1086800 -1588.097 -1588.097 -61.086535 -2.8679292 -110.41876 -69.972921 -1588.097 0 1086900 -1588.097 -1588.097 -12.964896 77.267011 -74.727955 -41.433746 -1588.097 0 1087000 -1588.097 -1588.097 -0.23953447 -0.08191615 0.09041553 -0.7271028 -1588.097 0 1087100 -1588.097 -1588.097 0.16423562 0.20161013 0.18912399 0.10197273 -1588.097 0 1087200 -1588.097 -1588.097 0.048578126 -0.0028713666 0.063322594 0.085283151 -1588.097 0 1087300 -1588.097 -1588.097 -0.0094701228 -0.01257261 0.024915654 -0.040753412 -1588.097 0 1087400 -1588.097 -1588.097 -0.0013467754 -0.001211555 -0.017688992 0.014860221 -1588.097 0 1087500 -1588.097 -1588.097 -0.00076518227 -0.00044396588 0.001023833 -0.002875414 -1588.097 0 1087600 -1588.097 -1588.097 -0.00019352125 -1.6591186e-05 -0.00078900993 0.00022503736 -1588.097 0 1087700 -1588.097 -1588.097 -5.2123588e-07 -5.2833479e-07 -4.0973399e-07 -6.2563886e-07 -1588.097 0 1087721 -1588.097 -1588.097 3.0074085e-07 2.151022e-07 4.6552263e-07 2.2159772e-07 -1588.097 0 Loop time of 1.89848 on 1 procs for 1142 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1587.89923386 -1588.09703433 -1588.09703433 Force two-norm initial, final = 23.5259 7.39132e-10 Force max component initial, final = 22.5106 5.3572e-10 Final line search alpha, max atom move = 1 5.3572e-10 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4065 | 1.4065 | 1.4065 | 0.0 | 74.08 Neigh | 0.24874 | 0.24874 | 0.24874 | 0.0 | 13.10 Comm | 0.072375 | 0.072375 | 0.072375 | 0.0 | 3.81 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.01 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.06 Other | | 0.1695 | | | 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: 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 = 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 : 1087721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087721 -1586.6177 -1586.6177 6442.6478 523.44426 -460.99988 19265.499 -1586.6177 0 1087800 -1586.8018 -1586.8018 218.99115 754.12222 -284.64251 187.49376 -1586.8018 0 1087900 -1586.8058 -1586.8058 7.5706908 16.494206 11.379589 -5.1617225 -1586.8058 0 1088000 -1586.8059 -1586.8059 -3.8917294 -5.1566686 -5.4305871 -1.0879324 -1586.8059 0 1088100 -1586.8059 -1586.8059 2.4892256 0.64034715 8.2331561 -1.4058266 -1586.8059 0 1088200 -1586.8059 -1586.8059 0.40708765 0.086710617 -0.24369454 1.3782469 -1586.8059 0 1088300 -1586.8059 -1586.8059 0.017089721 0.039643199 0.33869537 -0.32706941 -1586.8059 0 1088400 -1586.8059 -1586.8059 0.00054115215 -9.727978e-05 -0.00089089598 0.0026116322 -1586.8059 0 1088500 -1586.8059 -1586.8059 2.8540161e-07 -4.8552842e-07 2.0648964e-06 -7.2316313e-07 -1586.8059 0 1088570 -1586.8059 -1586.8059 3.0980084e-08 5.3095266e-08 -3.2813822e-08 7.2658809e-08 -1586.8059 0 Loop time of 1.48749 on 1 procs for 849 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1586.61772457 -1586.80589971 -1586.80589971 Force two-norm initial, final = 23.0825 1.713e-10 Force max component initial, final = 22.1712 8.36119e-11 Final line search alpha, max atom move = 1 8.36119e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0562 | 1.0562 | 1.0562 | 0.0 | 71.01 Neigh | 0.24262 | 0.24262 | 0.24262 | 0.0 | 16.31 Comm | 0.058429 | 0.058429 | 0.058429 | 0.0 | 3.93 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.06 Other | | 0.1291 | | | 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: 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 = 235 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088570 -1585.4622 -1585.4622 5972.3596 26.130199 -215.40514 18106.354 -1585.4622 0 1088600 -1585.6127 -1585.6127 2272.0965 2668.4985 1898.0181 2249.7729 -1585.6127 0 1088700 -1585.6259 -1585.6259 -22.650376 -14.889252 -33.288469 -19.773407 -1585.6259 0 1088800 -1585.6261 -1585.6261 -67.212059 -86.530142 -123.90447 8.7984328 -1585.6261 0 1088900 -1585.6261 -1585.6261 -9.157281 -4.0545897 -21.498938 -1.9183152 -1585.6261 0 1089000 -1585.6261 -1585.6261 -3.5943622 0.54865978 -3.3560565 -7.97569 -1585.6261 0 1089091 -1585.6261 -1585.6261 -0.22268929 -0.8033638 0.072997318 0.062298605 -1585.6261 0 Loop time of 1.0647 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 = -1585.46218927 -1585.62614413 -1585.62614413 Force two-norm initial, final = 21.6655 0.00108477 Force max component initial, final = 20.8503 0.000925771 Final line search alpha, max atom move = 1 0.000925771 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68086 | 0.68086 | 0.68086 | 0.0 | 63.95 Neigh | 0.25151 | 0.25151 | 0.25151 | 0.0 | 23.62 Comm | 0.044493 | 0.044493 | 0.044493 | 0.0 | 4.18 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.05 Other | | 0.08715 | | | 8.19 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: 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 = 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 : 1089091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089091 -1584.4492 -1584.4492 5336.4365 -311.94813 -79.00114 16400.259 -1584.4492 0 1089100 -1584.5531 -1584.5531 -4100.5378 -4630.6162 -10941.681 3270.6838 -1584.5531 0 1089200 -1584.5826 -1584.5826 -86.369521 93.0716 -346.99512 -5.1850447 -1584.5826 0 1089300 -1584.5831 -1584.5831 -5.7056052 3.0952631 -17.065727 -3.1463517 -1584.5831 0 1089400 -1584.5832 -1584.5832 -1.2180022 -2.2261216 -4.064869 2.636984 -1584.5832 0 1089500 -1584.5832 -1584.5832 -0.12206741 0.13404122 -0.65923685 0.15899339 -1584.5832 0 1089600 -1584.5832 -1584.5832 -1.6130124 -1.4672666 -0.75511671 -2.6166538 -1584.5832 0 1089700 -1584.5832 -1584.5832 -0.31606216 -0.3247708 -0.27987823 -0.34353747 -1584.5832 0 1089800 -1584.5832 -1584.5832 0.039727524 0.041843581 0.029649597 0.047689395 -1584.5832 0 1089900 -1584.5832 -1584.5832 -0.016933519 -0.013592596 -0.023300833 -0.013907127 -1584.5832 0 1090000 -1584.5832 -1584.5832 -1.8666258e-06 -5.2634128e-07 -3.2793036e-06 -1.7942326e-06 -1584.5832 0 1090063 -1584.5832 -1584.5832 -4.3032307e-07 -6.2221051e-07 -2.8159783e-07 -3.8716088e-07 -1584.5832 0 Loop time of 1.6797 on 1 procs for 972 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1584.4492288 -1584.58316649 -1584.58316649 Force two-norm initial, final = 19.6116 9.06317e-10 Force max component initial, final = 18.8972 7.17411e-10 Final line search alpha, max atom move = 1 7.17411e-10 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2219 | 1.2219 | 1.2219 | 0.0 | 72.74 Neigh | 0.24157 | 0.24157 | 0.24157 | 0.0 | 14.38 Comm | 0.065511 | 0.065511 | 0.065511 | 0.0 | 3.90 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.06 Other | | 0.1495 | | | 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: 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 = 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 : 1090063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090063 -1584.6621 -1584.6621 -361.76962 -85.102935 132.58785 -1132.7938 -1584.6621 0 1090100 -1584.6628 -1584.6628 -61.054351 29.186379 -42.496684 -169.85275 -1584.6628 0 1090200 -1584.6628 -1584.6628 3.4249325 8.6352178 0.75933666 0.88024298 -1584.6628 0 1090300 -1584.6628 -1584.6628 -1.7403489 -2.4992442 -1.1314624 -1.59034 -1584.6628 0 1090400 -1584.6628 -1584.6628 0.11723364 0.72630093 -1.0093369 0.63473688 -1584.6628 0 1090500 -1584.6628 -1584.6628 0.0039140414 0.0011239327 0.0058917659 0.0047264255 -1584.6628 0 1090600 -1584.6628 -1584.6628 -0.0077937663 -0.0092284226 -0.0072408661 -0.0069120102 -1584.6628 0 1090700 -1584.6628 -1584.6628 -2.1604876e-05 0.00030595306 -0.0001794263 -0.0001913414 -1584.6628 0 1090800 -1584.6628 -1584.6628 3.9563371e-05 7.0721882e-05 7.3372512e-05 -2.540428e-05 -1584.6628 0 1090820 -1584.6628 -1584.6628 -2.3254965e-06 -1.0637046e-06 -3.6936693e-06 -2.2191154e-06 -1584.6628 0 Loop time of 1.27223 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1584.66208616 -1584.6628295 -1584.6628295 Force two-norm initial, final = 1.36607 5.18544e-09 Force max component initial, final = 1.30601 4.25826e-09 Final line search alpha, max atom move = 1 4.25826e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9682 | 0.9682 | 0.9682 | 0.0 | 76.10 Neigh | 0.13484 | 0.13484 | 0.13484 | 0.0 | 10.60 Comm | 0.048558 | 0.048558 | 0.048558 | 0.0 | 3.82 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.06 Other | | 0.1197 | | | 9.41 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: 59519 ave 59519 max 59519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59519 Ave neighs/atom = 513.095 Neighbor list builds = 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 : 1090820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090820 -1583.6608 -1583.6608 4605.1075 -543.67259 -9.7136325 14368.709 -1583.6608 0 1090900 -1583.7618 -1583.7618 -50.17708 -686.72682 14.84563 521.34995 -1583.7618 0 1091000 -1583.7635 -1583.7635 -70.544192 8.3678768 -28.833821 -191.16663 -1583.7635 0 1091100 -1583.7636 -1583.7636 -0.084852412 3.677515 4.4632725 -8.3953448 -1583.7636 0 1091200 -1583.7636 -1583.7636 0.27489376 -5.9956771 6.7240093 0.096349135 -1583.7636 0 1091300 -1583.7636 -1583.7636 0.14373505 0.27379123 -0.038773188 0.19618711 -1583.7636 0 1091400 -1583.7636 -1583.7636 0.002439118 0.01606063 0.008986468 -0.017729744 -1583.7636 0 1091496 -1583.7636 -1583.7636 0.0038303914 -0.00090214845 0.01708099 -0.0046876669 -1583.7636 0 Loop time of 1.30256 on 1 procs for 676 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1583.66078699 -1583.76363247 -1583.76363247 Force two-norm initial, final = 17.1808 2.22242e-05 Force max component initial, final = 16.5651 1.9701e-05 Final line search alpha, max atom move = 1 1.9701e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84953 | 0.84953 | 0.84953 | 0.0 | 65.22 Neigh | 0.295 | 0.295 | 0.295 | 0.0 | 22.65 Comm | 0.053426 | 0.053426 | 0.053426 | 0.0 | 4.10 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.05 Other | | 0.1038 | | | 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: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 276 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091496 -1582.9294 -1582.9294 3853.9248 -686.40785 24.610517 12223.572 -1582.9294 0 1091500 -1582.951 -1582.951 -9933.1055 -15156.824 -15844.441 1201.948 -1582.951 0 1091600 -1583.0039 -1583.0039 79.859566 51.282224 83.024783 105.27169 -1583.0039 0 1091700 -1583.0046 -1583.0046 12.822883 32.625407 3.2700232 2.5732175 -1583.0046 0 1091800 -1583.0047 -1583.0047 3.079482 4.3277363 -0.54610805 5.4568178 -1583.0047 0 1091900 -1583.0047 -1583.0047 -13.131198 -3.594472 -28.430044 -7.3690771 -1583.0047 0 1092000 -1583.0047 -1583.0047 0.13047241 0.26085789 0.37222359 -0.24166424 -1583.0047 0 1092100 -1583.0047 -1583.0047 0.086572029 0.16168084 0.32382272 -0.22578747 -1583.0047 0 1092200 -1583.0047 -1583.0047 0.0069088797 -0.10124652 -0.048374465 0.17034762 -1583.0047 0 1092300 -1583.0047 -1583.0047 0.00071974129 -0.009759364 0.012968623 -0.0010500354 -1583.0047 0 1092386 -1583.0047 -1583.0047 9.7497701e-05 0.00011486577 5.821659e-05 0.00011941075 -1583.0047 0 Loop time of 1.62116 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1582.92935484 -1583.00466762 -1583.00466762 Force two-norm initial, final = 14.6252 2.37828e-07 Force max component initial, final = 14.0993 1.37734e-07 Final line search alpha, max atom move = 1 1.37734e-07 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1218 | 1.1218 | 1.1218 | 0.0 | 69.20 Neigh | 0.29714 | 0.29714 | 0.29714 | 0.0 | 18.33 Comm | 0.064233 | 0.064233 | 0.064233 | 0.0 | 3.96 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.06 Other | | 0.1369 | | | 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: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 276 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092386 -1582.3277 -1582.3277 3150.1852 -722.15033 54.327091 10118.379 -1582.3277 0 1092400 -1582.3698 -1582.3698 -575.62304 -156.58082 -1573.5252 3.2369479 -1582.3698 0 1092500 -1582.3798 -1582.3798 196.47545 136.83646 236.40728 216.18259 -1582.3798 0 1092600 -1582.3799 -1582.3799 -15.84233 -22.964426 -5.2955257 -19.267038 -1582.3799 0 1092700 -1582.3799 -1582.3799 0.90016009 2.0590869 -0.82729604 1.4686894 -1582.3799 0 1092800 -1582.3799 -1582.3799 1.7321753 -2.1578806 1.7108095 5.643597 -1582.3799 0 1092900 -1582.3799 -1582.3799 -0.50933956 -1.9626057 0.31707559 0.11751146 -1582.3799 0 1093000 -1582.3799 -1582.3799 0.11269537 -0.21992301 0.33327914 0.22472997 -1582.3799 0 1093100 -1582.3799 -1582.3799 6.9575489e-07 -4.6852262e-05 4.9957819e-05 -1.0182926e-06 -1582.3799 0 1093200 -1582.3799 -1582.3799 3.9836379e-08 1.265807e-07 -2.1007489e-08 1.3935929e-08 -1582.3799 0 1093210 -1582.3799 -1582.3799 5.9382653e-07 4.2695669e-07 9.8903315e-07 3.6548975e-07 -1582.3799 0 Loop time of 1.46528 on 1 procs for 824 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1582.32770626 -1582.37993151 -1582.37993151 Force two-norm initial, final = 12.1148 1.31956e-09 Force max component initial, final = 11.6762 1.14169e-09 Final line search alpha, max atom move = 1 1.14169e-09 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.026 | 1.026 | 1.026 | 0.0 | 70.02 Neigh | 0.25657 | 0.25657 | 0.25657 | 0.0 | 17.51 Comm | 0.057939 | 0.057939 | 0.057939 | 0.0 | 3.95 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.06 Other | | 0.1237 | | | 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: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 246 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093210 -1581.849 -1581.849 2502.669 -640.53629 69.075579 8079.4678 -1581.849 0 1093300 -1581.8823 -1581.8823 -402.85882 -195.11423 -371.66005 -641.80218 -1581.8823 0 1093400 -1581.8827 -1581.8827 -5.6443017 -2.6124959 -12.472198 -1.8482112 -1581.8827 0 1093500 -1581.8827 -1581.8827 2.663772 3.2491301 1.6016007 3.1405851 -1581.8827 0 1093600 -1581.8827 -1581.8827 -1.7501567 5.3021515 2.5827226 -13.135344 -1581.8827 0 1093700 -1581.8827 -1581.8827 -0.36640252 -0.27840515 0.28839785 -1.1092003 -1581.8827 0 1093800 -1581.8827 -1581.8827 0.01622525 -0.020693617 0.02720185 0.042167516 -1581.8827 0 1093900 -1581.8827 -1581.8827 0.0099881679 0.012858427 0.0026166374 0.014489439 -1581.8827 0 1094000 -1581.8827 -1581.8827 9.2793246e-06 -5.9817744e-05 0.00013996974 -5.2314021e-05 -1581.8827 0 1094082 -1581.8827 -1581.8827 4.7905592e-06 -8.6546117e-05 4.008747e-05 6.0830325e-05 -1581.8827 0 Loop time of 1.54294 on 1 procs for 872 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.84900928 -1581.88274429 -1581.88274429 Force two-norm initial, final = 9.67709 1.31577e-07 Force max component initial, final = 9.32691 9.99422e-08 Final line search alpha, max atom move = 1 9.99422e-08 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1278 | 1.1278 | 1.1278 | 0.0 | 73.09 Neigh | 0.21679 | 0.21679 | 0.21679 | 0.0 | 14.05 Comm | 0.05942 | 0.05942 | 0.05942 | 0.0 | 3.85 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.06 Other | | 0.1378 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 208 Dangerous builds = 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 : 1094082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094082 -1581.4868 -1581.4868 1846.3048 -537.50575 2.2595474 6074.1605 -1581.4868 0 1094100 -1581.5038 -1581.5038 -236.00008 -925.97195 29.723159 188.24855 -1581.5038 0 1094200 -1581.5063 -1581.5063 1.2986319 -35.351398 53.220763 -13.973469 -1581.5063 0 1094300 -1581.5064 -1581.5064 3.7124543 -15.335632 12.483803 13.989192 -1581.5064 0 1094400 -1581.5064 -1581.5064 -0.8483609 -1.4731134 0.4433226 -1.5152919 -1581.5064 0 1094500 -1581.5064 -1581.5064 0.82946635 1.6477689 0.25844844 0.58218172 -1581.5064 0 1094600 -1581.5064 -1581.5064 -0.061422885 -0.21176386 0.58497716 -0.55748195 -1581.5064 0 1094665 -1581.5064 -1581.5064 -0.052178139 -0.0054345528 -0.082687963 -0.068411901 -1581.5064 0 Loop time of 1.34811 on 1 procs for 583 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 = -1581.4867884 -1581.50635606 -1581.50635606 Force two-norm initial, final = 7.28126 0.000134397 Force max component initial, final = 7.01415 9.55045e-05 Final line search alpha, max atom move = 1 9.55045e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93506 | 0.93506 | 0.93506 | 0.0 | 69.36 Neigh | 0.26725 | 0.26725 | 0.26725 | 0.0 | 19.82 Comm | 0.045692 | 0.045692 | 0.045692 | 0.0 | 3.39 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.05 Other | | 0.09929 | | | 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 1094665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094665 -1581.236 -1581.236 1255.743 -416.5393 19.852418 4163.916 -1581.236 0 1094700 -1581.2448 -1581.2448 -4.3768131 -17.854148 1.0099767 3.7137325 -1581.2448 0 1094800 -1581.2454 -1581.2454 -3.9188119 -16.288256 -35.072914 39.604734 -1581.2454 0 1094900 -1581.2454 -1581.2454 -1.1350607 1.1003612 8.8968613 -13.402405 -1581.2454 0 1095000 -1581.2454 -1581.2454 -3.7673217 -3.7634949 -5.1046471 -2.4338231 -1581.2454 0 1095100 -1581.2454 -1581.2454 -0.0279348 -0.021285248 -0.032264364 -0.030254789 -1581.2454 0 1095200 -1581.2454 -1581.2454 -0.00086416445 -0.0010442494 -0.00082857336 -0.00071967061 -1581.2454 0 1095300 -1581.2454 -1581.2454 6.9083654e-05 -0.00065752766 0.00089165203 -2.6873405e-05 -1581.2454 0 1095400 -1581.2454 -1581.2454 -1.0050491e-05 3.8418898e-07 -6.043405e-06 -2.4492257e-05 -1581.2454 0 1095490 -1581.2454 -1581.2454 -1.1490624e-08 -1.3018397e-07 -2.983054e-07 3.940175e-07 -1581.2454 0 Loop time of 1.71821 on 1 procs for 825 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.23599917 -1581.24538732 -1581.24538732 Force two-norm initial, final = 4.99813 5.97557e-10 Force max component initial, final = 4.80944 4.55102e-10 Final line search alpha, max atom move = 1 4.55102e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2786 | 1.2786 | 1.2786 | 0.0 | 74.42 Neigh | 0.20918 | 0.20918 | 0.20918 | 0.0 | 12.17 Comm | 0.067789 | 0.067789 | 0.067789 | 0.0 | 3.95 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.06 Other | | 0.1614 | | | 9.39 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: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 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 : 1095490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095490 -1581.0931 -1581.0931 692.85449 -240.90752 -21.6909 2341.1619 -1581.0931 0 1095500 -1581.0956 -1581.0956 410.86396 753.00489 -15.574444 495.16144 -1581.0956 0 1095600 -1581.0962 -1581.0962 7.8671875 -1.191805 15.060029 9.7333388 -1581.0962 0 1095700 -1581.0962 -1581.0962 -0.28071292 -1.1175168 1.4479353 -1.1725572 -1581.0962 0 1095800 -1581.0962 -1581.0962 -3.1506086 -4.1864611 -5.1161362 -0.14922845 -1581.0962 0 1095900 -1581.0962 -1581.0962 0.022281419 0.13450074 -0.038657477 -0.028999006 -1581.0962 0 1096000 -1581.0962 -1581.0962 0.00052174531 0.00065518902 0.00066399671 0.0002460502 -1581.0962 0 1096100 -1581.0962 -1581.0962 -6.3894137e-06 -4.3410117e-05 1.1763152e-05 1.2478724e-05 -1581.0962 0 1096200 -1581.0962 -1581.0962 3.066717e-06 6.0626381e-06 4.9901938e-06 -1.852681e-06 -1581.0962 0 1096300 -1581.0962 -1581.0962 -8.2584837e-08 -2.2214968e-09 -5.3926397e-08 -1.9160662e-07 -1581.0962 0 1096301 -1581.0962 -1581.0962 4.2842041e-08 7.2584387e-08 3.4475388e-08 2.1466347e-08 -1581.0962 0 Loop time of 1.643 on 1 procs for 811 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 = -1581.09312921 -1581.096189 -1581.096189 Force two-norm initial, final = 2.81267 1.3533e-10 Force max component initial, final = 2.70455 8.3859e-11 Final line search alpha, max atom move = 1 8.3859e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2491 | 1.2491 | 1.2491 | 0.0 | 76.03 Neigh | 0.17548 | 0.17548 | 0.17548 | 0.0 | 10.68 Comm | 0.05621 | 0.05621 | 0.05621 | 0.0 | 3.42 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.02 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.06 Other | | 0.161 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59367 ave 59367 max 59367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59367 Ave neighs/atom = 511.784 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 : 1096301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096301 -1581.0561 -1581.0561 241.00292 38.906306 9.3511261 674.75132 -1581.0561 0 1096400 -1581.0564 -1581.0564 -10.687889 5.4589522 -37.322193 -0.20042546 -1581.0564 0 1096500 -1581.0564 -1581.0564 -1.5236517 -4.6736356 0.96936196 -0.86668151 -1581.0564 0 1096600 -1581.0564 -1581.0564 -0.80042827 -0.82160152 -0.67231428 -0.90736901 -1581.0564 0 1096637 -1581.0564 -1581.0564 -0.038051344 0.35488089 0.25182288 -0.7208578 -1581.0564 0 Loop time of 0.699362 on 1 procs for 336 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 = -1581.05611214 -1581.0563524 -1581.0563524 Force two-norm initial, final = 0.805035 0.00110677 Force max component initial, final = 0.779556 0.000832827 Final line search alpha, max atom move = 1 0.000832827 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5138 | 0.5138 | 0.5138 | 0.0 | 73.47 Neigh | 0.092548 | 0.092548 | 0.092548 | 0.0 | 13.23 Comm | 0.03441 | 0.03441 | 0.03441 | 0.0 | 4.92 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.05 Other | | 0.05816 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59375 ave 59375 max 59375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59375 Ave neighs/atom = 511.853 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 : 1096637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096637 -1581.1235 -1581.1235 -315.87113 103.68287 -0.75198911 -1050.5443 -1581.1235 0 1096700 -1581.1241 -1581.1241 0.18817467 -46.75489 16.922368 30.397047 -1581.1241 0 1096800 -1581.1241 -1581.1241 -2.1310996 -1.6542833 -8.3347083 3.5956927 -1581.1241 0 1096900 -1581.1241 -1581.1241 0.56465472 0.2587748 -0.017355737 1.4525451 -1581.1241 0 1097000 -1581.1241 -1581.1241 0.42236578 -0.94328892 -0.14225528 2.3526415 -1581.1241 0 1097011 -1581.1241 -1581.1241 -0.14668016 -0.093871401 -0.21620652 -0.12996255 -1581.1241 0 Loop time of 0.84699 on 1 procs for 374 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 = -1581.12348121 -1581.12411027 -1581.12411027 Force two-norm initial, final = 1.26084 0.000389824 Force max component initial, final = 1.21375 0.000249786 Final line search alpha, max atom move = 1 0.000249786 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59423 | 0.59423 | 0.59423 | 0.0 | 70.16 Neigh | 0.14816 | 0.14816 | 0.14816 | 0.0 | 17.49 Comm | 0.028853 | 0.028853 | 0.028853 | 0.0 | 3.41 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.05 Other | | 0.07521 | | | 8.88 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: 59407 ave 59407 max 59407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59407 Ave neighs/atom = 512.129 Neighbor list builds = 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 : 1097011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097011 -1581.2968 -1581.2968 -818.72075 251.67751 -4.355879 -2703.4839 -1581.2968 0 1097100 -1581.301 -1581.301 -20.224245 -38.580638 9.8762092 -31.968307 -1581.301 0 1097200 -1581.301 -1581.301 2.2137531 2.2114502 3.4914518 0.93835745 -1581.301 0 1097300 -1581.301 -1581.301 -0.092673219 0.057630651 -0.057829094 -0.27782121 -1581.301 0 1097400 -1581.301 -1581.301 0.0068672857 -0.10965914 0.17217219 -0.041911196 -1581.301 0 1097500 -1581.301 -1581.301 0.0061583305 0.0010506125 -0.0012295275 0.018653906 -1581.301 0 1097600 -1581.301 -1581.301 -0.0017847437 0.017330909 -0.015650646 -0.0070344941 -1581.301 0 1097683 -1581.301 -1581.301 -0.00050671964 0.00019976088 -0.00076757333 -0.00095234647 -1581.301 0 Loop time of 1.21764 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.2968028 -1581.30103992 -1581.30103992 Force two-norm initial, final = 3.24199 2.20829e-06 Force max component initial, final = 3.12336 1.10025e-06 Final line search alpha, max atom move = 1 1.10025e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91209 | 0.91209 | 0.91209 | 0.0 | 74.91 Neigh | 0.14341 | 0.14341 | 0.14341 | 0.0 | 11.78 Comm | 0.045915 | 0.045915 | 0.045915 | 0.0 | 3.77 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.06 Other | | 0.1153 | | | 9.47 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: 59392 ave 59392 max 59392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59392 Ave neighs/atom = 512 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 : 1097683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097683 -1581.5791 -1581.5791 -1383.5439 313.18722 -84.862625 -4378.9564 -1581.5791 0 1097700 -1581.5885 -1581.5885 -288.7015 -264.5811 -3.573037 -597.95037 -1581.5885 0 1097800 -1581.5903 -1581.5903 -3.8968233 -30.531322 -54.037532 72.878384 -1581.5903 0 1097900 -1581.5903 -1581.5903 -0.63475093 4.085016 -6.0075395 0.018270756 -1581.5903 0 1098000 -1581.5903 -1581.5903 2.9834549 5.1686503 4.3052868 -0.52357256 -1581.5903 0 1098100 -1581.5903 -1581.5903 0.97054992 1.7605799 -0.2750198 1.4260897 -1581.5903 0 1098200 -1581.5903 -1581.5903 -0.23313246 0.074857728 -0.44943548 -0.32481963 -1581.5903 0 1098236 -1581.5903 -1581.5903 0.30602956 0.113867 0.37758357 0.4266381 -1581.5903 0 Loop time of 1.13937 on 1 procs for 553 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.57909631 -1581.59030007 -1581.59030007 Force two-norm initial, final = 5.24089 0.000806592 Force max component initial, final = 5.05847 0.000492838 Final line search alpha, max atom move = 1 0.000492838 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76338 | 0.76338 | 0.76338 | 0.0 | 67.00 Neigh | 0.23119 | 0.23119 | 0.23119 | 0.0 | 20.29 Comm | 0.046014 | 0.046014 | 0.046014 | 0.0 | 4.04 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.05 Other | | 0.098 | | | 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: 59368 ave 59368 max 59368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59368 Ave neighs/atom = 511.793 Neighbor list builds = 192 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 : 1098236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098236 -1581.9746 -1581.9746 -1791.6218 499.93448 17.616845 -5892.4167 -1581.9746 0 1098300 -1581.995 -1581.995 130.00378 178.05964 110.11675 101.83494 -1581.995 0 1098400 -1581.9958 -1581.9958 186.98211 586.95581 -233.58119 207.57171 -1581.9958 0 1098500 -1581.9958 -1581.9958 2.4911243 3.0850728 0.60716012 3.78114 -1581.9958 0 1098600 -1581.9958 -1581.9958 -0.94503625 -0.8181453 -0.84296209 -1.1740014 -1581.9958 0 1098700 -1581.9958 -1581.9958 -0.041602394 0.083851985 0.38199025 -0.59064942 -1581.9958 0 1098800 -1581.9958 -1581.9958 0.12032338 0.31644684 0.38009067 -0.33556738 -1581.9958 0 1098900 -1581.9958 -1581.9958 -0.21768091 -0.74656514 -0.81189282 0.90541522 -1581.9958 0 1099000 -1581.9958 -1581.9958 0.22353012 0.12445914 0.41636675 0.12976448 -1581.9958 0 1099100 -1581.9958 -1581.9958 0.09109155 0.17624206 -0.014684551 0.11171714 -1581.9958 0 1099200 -1581.9958 -1581.9958 0.082414505 0.13808911 0.028418813 0.080735589 -1581.9958 0 1099300 -1581.9958 -1581.9958 -0.013045512 -0.035721416 0.0069249015 -0.010340022 -1581.9958 0 1099400 -1581.9958 -1581.9958 0.015981455 0.0093370246 0.016355581 0.022251759 -1581.9958 0 1099500 -1581.9958 -1581.9958 1.3974298e-06 -4.2667309e-06 9.2797607e-06 -8.2074033e-07 -1581.9958 0 1099565 -1581.9958 -1581.9958 6.6899334e-10 3.5496709e-07 -5.0553653e-07 1.5257642e-07 -1581.9958 0 Loop time of 2.37633 on 1 procs for 1329 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.97463437 -1581.99582463 -1581.99582463 Force two-norm initial, final = 7.06478 1.09512e-09 Force max component initial, final = 6.8055 5.83741e-10 Final line search alpha, max atom move = 1 5.83741e-10 Iterations, force evaluations = 1329 2658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8572 | 1.8572 | 1.8572 | 0.0 | 78.16 Neigh | 0.19119 | 0.19119 | 0.19119 | 0.0 | 8.05 Comm | 0.088412 | 0.088412 | 0.088412 | 0.0 | 3.72 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.01 Modify | 0.0015531 | 0.0015531 | 0.0015531 | 0.0 | 0.07 Other | | 0.2376 | | | 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: 59344 ave 59344 max 59344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59344 Ave neighs/atom = 511.586 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 : 1099565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099565 -1582.4891 -1582.4891 -2336.9108 559.92776 -31.871389 -7538.7887 -1582.4891 0 1099600 -1582.5207 -1582.5207 -7.9764874 -257.65334 -67.265797 300.98968 -1582.5207 0 1099700 -1582.524 -1582.524 -91.22488 11.191225 -194.88502 -89.980849 -1582.524 0 1099800 -1582.524 -1582.524 -1.3558957 0.029443352 -0.24036491 -3.8567654 -1582.524 0 1099900 -1582.524 -1582.524 -2.4738387 -6.667717 0.88966669 -1.6434657 -1582.524 0 1100000 -1582.524 -1582.524 -4.4318092 -2.219507 -6.7279579 -4.3479627 -1582.524 0 1100100 -1582.524 -1582.524 -0.15774674 -0.19751922 -0.15598976 -0.11973125 -1582.524 0 1100200 -1582.524 -1582.524 0.0074606254 0.052857599 0.052567379 -0.083043102 -1582.524 0 1100300 -1582.524 -1582.524 0.025882145 0.037495628 0.030082265 0.010068544 -1582.524 0 1100400 -1582.524 -1582.524 0.0007542057 -0.00087928469 -0.0019622809 0.0051041827 -1582.524 0 1100473 -1582.524 -1582.524 -0.00012535555 0.00032255376 -0.00046542613 -0.00023319426 -1582.524 0 Loop time of 1.66306 on 1 procs for 908 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1582.48910691 -1582.52403375 -1582.52403375 Force two-norm initial, final = 9.0276 1.11751e-06 Force max component initial, final = 8.70478 5.37256e-07 Final line search alpha, max atom move = 1 5.37256e-07 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2317 | 1.2317 | 1.2317 | 0.0 | 74.06 Neigh | 0.2104 | 0.2104 | 0.2104 | 0.0 | 12.65 Comm | 0.063328 | 0.063328 | 0.063328 | 0.0 | 3.81 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.06 Other | | 0.1564 | | | 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: 59376 ave 59376 max 59376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59376 Ave neighs/atom = 511.862 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 : 1100473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100473 -1583.1292 -1583.1292 -2874.4807 558.7775 -38.348857 -9143.8709 -1583.1292 0 1100500 -1583.1762 -1583.1762 -431.97454 -683.09711 -321.22715 -291.59936 -1583.1762 0 1100600 -1583.181 -1583.181 81.119424 287.68464 91.526603 -135.85297 -1583.181 0 1100700 -1583.1813 -1583.1813 23.576441 27.417656 -8.7690488 52.080716 -1583.1813 0 1100800 -1583.1813 -1583.1813 0.092965309 -0.73180858 0.43259284 0.57811167 -1583.1813 0 1100900 -1583.1813 -1583.1813 -0.60682154 -1.228878 -0.11808115 -0.47350547 -1583.1813 0 1101000 -1583.1813 -1583.1813 -0.12860423 -0.16015611 -0.079524196 -0.14613237 -1583.1813 0 1101100 -1583.1813 -1583.1813 0.0015014793 0.0012153658 0.0014473429 0.0018417293 -1583.1813 0 1101200 -1583.1813 -1583.1813 -3.8294369e-06 4.4447028e-06 -1.796747e-05 2.0344565e-06 -1583.1813 0 1101274 -1583.1813 -1583.1813 -3.0068533e-07 -1.7694875e-07 -3.1507339e-07 -4.1003386e-07 -1583.1813 0 Loop time of 1.5714 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1583.12921651 -1583.18127249 -1583.18127249 Force two-norm initial, final = 10.9398 6.45428e-10 Force max component initial, final = 10.5547 4.73296e-10 Final line search alpha, max atom move = 1 4.73296e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0931 | 1.0931 | 1.0931 | 0.0 | 69.56 Neigh | 0.27494 | 0.27494 | 0.27494 | 0.0 | 17.50 Comm | 0.06182 | 0.06182 | 0.06182 | 0.0 | 3.93 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.06 Other | | 0.1405 | | | 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: 59376 ave 59376 max 59376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59376 Ave neighs/atom = 511.862 Neighbor list builds = 228 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 : 1101274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101274 -1583.9017 -1583.9017 -3368.8655 567.74411 -1.2430802 -10673.098 -1583.9017 0 1101300 -1583.9661 -1583.9661 185.64766 -150.14389 1383.0175 -675.93062 -1583.9661 0 1101400 -1583.9737 -1583.9737 -118.25275 -191.11604 -142.3762 -21.266016 -1583.9737 0 1101500 -1583.9742 -1583.9742 -69.843117 -93.165677 -94.571857 -21.791818 -1583.9742 0 1101600 -1583.9742 -1583.9742 -0.48343892 11.319675 -2.7039139 -10.066078 -1583.9742 0 1101700 -1583.9742 -1583.9742 1.0158104 0.98980836 1.0201656 1.0374572 -1583.9742 0 1101800 -1583.9742 -1583.9742 -0.70484427 -0.60346597 -0.56838206 -0.94268478 -1583.9742 0 1101900 -1583.9742 -1583.9742 -0.0021293045 -0.005377004 -0.0018051326 0.00079422312 -1583.9742 0 1101984 -1583.9742 -1583.9742 0.00043460116 0.00052581598 0.00031762259 0.00046036492 -1583.9742 0 Loop time of 1.44879 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1583.90172272 -1583.97424272 -1583.97424272 Force two-norm initial, final = 12.7665 1.66959e-06 Force max component initial, final = 12.315 6.06391e-07 Final line search alpha, max atom move = 1 6.06391e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97114 | 0.97114 | 0.97114 | 0.0 | 67.03 Neigh | 0.2937 | 0.2937 | 0.2937 | 0.0 | 20.27 Comm | 0.058249 | 0.058249 | 0.058249 | 0.0 | 4.02 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.06 Other | | 0.1247 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59384 ave 59384 max 59384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59384 Ave neighs/atom = 511.931 Neighbor list builds = 249 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 : 1101984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101984 -1584.8123 -1584.8123 -3889.6698 449.57616 8.9531161 -12127.539 -1584.8123 0 1102000 -1584.8914 -1584.8914 -1812.5662 -4537.9299 -1219.859 320.09039 -1584.8914 0 1102100 -1584.9077 -1584.9077 257.84087 554.67332 -299.34595 518.19524 -1584.9077 0 1102200 -1584.908 -1584.908 0.80639643 0.31362102 2.2368691 -0.13130086 -1584.908 0 1102300 -1584.9081 -1584.9081 0.45140484 -2.9185392 4.0060762 0.26667753 -1584.9081 0 1102400 -1584.9081 -1584.9081 1.832286 4.3407743 4.9161702 -3.7600865 -1584.9081 0 1102500 -1584.9081 -1584.9081 -0.64619168 -2.0824427 0.096961069 0.046906614 -1584.9081 0 1102600 -1584.9081 -1584.9081 -0.61056717 -0.10320532 -0.39333828 -1.3351579 -1584.9081 0 1102700 -1584.9081 -1584.9081 -0.026932061 -0.1090552 -0.00064875842 0.028907779 -1584.9081 0 1102800 -1584.9081 -1584.9081 0.00016867485 -0.019643584 0.0091019008 0.011047708 -1584.9081 0 1102900 -1584.9081 -1584.9081 1.7531108e-05 -0.0001402953 -6.5345288e-06 0.00019942315 -1584.9081 0 1103000 -1584.9081 -1584.9081 1.7447239e-05 3.7072189e-05 -2.048129e-05 3.575082e-05 -1584.9081 0 1103100 -1584.9081 -1584.9081 1.0733861e-07 4.1247064e-08 -5.1334991e-08 3.3210375e-07 -1584.9081 0 1103200 -1584.9081 -1584.9081 2.653889e-08 3.0067319e-08 7.3114705e-09 4.2237881e-08 -1584.9081 0 1103218 -1584.9081 -1584.9081 4.5367123e-08 2.9843253e-08 6.4167557e-08 4.2090558e-08 -1584.9081 0 Loop time of 2.32166 on 1 procs for 1234 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1584.81227429 -1584.9080623 -1584.9080623 Force two-norm initial, final = 14.5009 9.61037e-11 Force max component initial, final = 13.9867 7.39701e-11 Final line search alpha, max atom move = 1 7.39701e-11 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6846 | 1.6846 | 1.6846 | 0.0 | 72.56 Neigh | 0.33211 | 0.33211 | 0.33211 | 0.0 | 14.30 Comm | 0.089172 | 0.089172 | 0.089172 | 0.0 | 3.84 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.01 Modify | 0.0013902 | 0.0013902 | 0.0013902 | 0.0 | 0.06 Other | | 0.214 | | | 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: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 Neighbor list builds = 292 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 : 1103218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103218 -1585.8618 -1585.8618 -4439.3179 168.59633 36.461905 -13523.012 -1585.8618 0 1103300 -1585.9803 -1585.9803 20.42387 -213.16993 -61.151995 335.59354 -1585.9803 0 1103400 -1585.9828 -1585.9828 35.684372 49.744193 70.176302 -12.867378 -1585.9828 0 1103500 -1585.9828 -1585.9828 28.991649 24.459787 67.981404 -5.4662445 -1585.9828 0 1103600 -1585.9828 -1585.9828 -0.96245052 -2.224585 -0.54393321 -0.11883333 -1585.9828 0 1103700 -1585.9828 -1585.9828 0.31362497 -4.3641674 11.376905 -6.0718626 -1585.9828 0 1103800 -1585.9828 -1585.9828 0.20393771 0.32915672 0.17971282 0.10294359 -1585.9828 0 1103900 -1585.9828 -1585.9828 0.0074918035 0.018890494 -0.049402278 0.052987195 -1585.9828 0 1104000 -1585.9828 -1585.9828 7.0042562e-05 0.00025923442 -0.00018746728 0.00013836055 -1585.9828 0 1104100 -1585.9828 -1585.9828 1.8504903e-06 -1.0266244e-05 -7.5088294e-06 2.3326545e-05 -1585.9828 0 1104181 -1585.9828 -1585.9828 -3.1760866e-08 -3.2904357e-08 9.5323858e-08 -1.577021e-07 -1585.9828 0 Loop time of 1.89134 on 1 procs for 963 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1585.86183636 -1585.98280127 -1585.98280127 Force two-norm initial, final = 16.1599 2.33755e-10 Force max component initial, final = 15.5879 1.81787e-10 Final line search alpha, max atom move = 1 1.81787e-10 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3439 | 1.3439 | 1.3439 | 0.0 | 71.06 Neigh | 0.3035 | 0.3035 | 0.3035 | 0.0 | 16.05 Comm | 0.073168 | 0.073168 | 0.073168 | 0.0 | 3.87 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.06 Other | | 0.1695 | | | 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: 59514 ave 59514 max 59514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59514 Ave neighs/atom = 513.052 Neighbor list builds = 241 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104181 -1587.0411 -1587.0411 -4810.3563 -113.58846 173.57274 -14491.053 -1587.0411 0 1104200 -1587.162 -1587.162 -597.59514 -33.187448 -2196.4338 436.83586 -1587.162 0 1104300 -1587.184 -1587.184 185.43684 237.79712 160.1748 158.33859 -1587.184 0 1104400 -1587.1844 -1587.1844 -9.5563843 -38.307891 -28.389845 38.028583 -1587.1844 0 1104500 -1587.1844 -1587.1844 -9.003699 5.066752 -5.6661637 -26.411685 -1587.1844 0 1104600 -1587.1844 -1587.1844 0.41396537 -3.5534939 7.7138341 -2.9184441 -1587.1844 0 1104700 -1587.1844 -1587.1844 -0.37736486 0.047853227 -1.1627338 -0.017214056 -1587.1844 0 1104800 -1587.1844 -1587.1844 0.23097678 0.096947918 0.19753479 0.39844763 -1587.1844 0 1104900 -1587.1844 -1587.1844 -0.57038341 0.86633846 -0.68920606 -1.8882826 -1587.1844 0 1104907 -1587.1844 -1587.1844 0.067925939 -0.069831716 0.17837828 0.095231256 -1587.1844 0 Loop time of 1.51591 on 1 procs for 726 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1587.04107477 -1587.18444492 -1587.18444492 Force two-norm initial, final = 17.3317 0.000419608 Force max component initial, final = 16.6941 0.000205384 Final line search alpha, max atom move = 1 0.000205384 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0209 | 1.0209 | 1.0209 | 0.0 | 67.35 Neigh | 0.30414 | 0.30414 | 0.30414 | 0.0 | 20.06 Comm | 0.059763 | 0.059763 | 0.059763 | 0.0 | 3.94 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.06 Other | | 0.13 | | | 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 266 Dangerous builds = 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 : 1104907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104907 -1588.3195 -1588.3195 -5111.0351 -613.29008 353.67964 -15073.495 -1588.3195 0 1105000 -1588.4752 -1588.4752 255.03181 -23.091703 -23.585535 811.77267 -1588.4752 0 1105100 -1588.4788 -1588.4788 -6.7411716 115.25791 -122.28935 -13.192071 -1588.4788 0 1105200 -1588.4789 -1588.4789 -25.741887 -13.620013 -30.03085 -33.574799 -1588.4789 0 1105300 -1588.4789 -1588.4789 -4.3458217 0.21879044 -10.542562 -2.7136931 -1588.4789 0 1105370 -1588.4789 -1588.4789 0.06277737 0.17622725 0.062205108 -0.050100248 -1588.4789 0 Loop time of 1.03282 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1588.31947742 -1588.4788941 -1588.4788941 Force two-norm initial, final = 18.0551 0.000284877 Force max component initial, final = 17.3545 0.000202742 Final line search alpha, max atom move = 1 0.000202742 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63704 | 0.63704 | 0.63704 | 0.0 | 61.68 Neigh | 0.27256 | 0.27256 | 0.27256 | 0.0 | 26.39 Comm | 0.042255 | 0.042255 | 0.042255 | 0.0 | 4.09 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.05 Other | | 0.08036 | | | 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: 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 = 232 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 : 1105370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105370 -1589.6385 -1589.6385 -5128.7826 -1199.4476 697.94996 -14884.85 -1589.6385 0 1105400 -1589.7799 -1589.7799 -1161.963 -2694.1526 -428.27853 -363.4578 -1589.7799 0 1105500 -1589.7959 -1589.7959 -61.590452 101.48487 -233.5666 -52.689626 -1589.7959 0 1105600 -1589.7964 -1589.7964 -153.74362 -333.00122 -152.93071 24.701075 -1589.7964 0 1105700 -1589.7964 -1589.7964 3.5090299 -17.623604 18.608537 9.5421573 -1589.7964 0 1105800 -1589.7964 -1589.7964 1.3158204 -1.430594 1.8874234 3.4906319 -1589.7964 0 1105900 -1589.7964 -1589.7964 -0.81654434 0.33385843 -2.2344973 -0.5489942 -1589.7964 0 1106000 -1589.7964 -1589.7964 -0.12156565 -0.010183893 -0.67720144 0.32268837 -1589.7964 0 1106100 -1589.7964 -1589.7964 0.023163459 0.17152794 0.11273963 -0.21477719 -1589.7964 0 1106200 -1589.7964 -1589.7964 0.0052443655 0.0095880446 0.0016048953 0.0045401567 -1589.7964 0 1106300 -1589.7964 -1589.7964 1.0802821e-06 1.1348899e-05 -2.1334921e-06 -5.9745605e-06 -1589.7964 0 1106400 -1589.7964 -1589.7964 -3.1481797e-08 -1.5031471e-07 -1.5716507e-08 7.1585824e-08 -1589.7964 0 1106425 -1589.7964 -1589.7964 -4.3435739e-08 9.9379473e-09 -1.0432148e-07 -3.592368e-08 -1589.7964 0 Loop time of 1.98462 on 1 procs for 1055 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.63851572 -1589.79639488 -1589.79639488 Force two-norm initial, final = 17.8958 1.28315e-10 Force max component initial, final = 17.1264 1.19961e-10 Final line search alpha, max atom move = 1 1.19961e-10 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.443 | 1.443 | 1.443 | 0.0 | 72.71 Neigh | 0.28589 | 0.28589 | 0.28589 | 0.0 | 14.41 Comm | 0.075865 | 0.075865 | 0.075865 | 0.0 | 3.82 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.06 Other | | 0.1784 | | | 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: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 258 Dangerous builds = 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 : 1106425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106425 -1590.8889 -1590.8889 -4809.3275 -1962.9311 1158.4381 -13623.489 -1590.8889 0 1106500 -1591.0206 -1591.0206 -13.27676 272.45752 -25.653273 -286.63453 -1591.0206 0 1106600 -1591.0228 -1591.0228 -17.791763 -151.54923 52.879395 45.294551 -1591.0228 0 1106700 -1591.0228 -1591.0228 1.7155214 -8.2517421 8.3919452 5.0063613 -1591.0228 0 1106800 -1591.0228 -1591.0228 -7.476248 -5.094002 7.0078503 -24.342592 -1591.0228 0 1106900 -1591.0228 -1591.0228 -5.2036599 -12.055208 2.7748395 -6.330611 -1591.0228 0 1107000 -1591.0229 -1591.0229 -0.76894801 -1.1833687 0.14110541 -1.2645808 -1591.0229 0 1107100 -1591.0229 -1591.0229 -1.3120346 -2.311444 -0.84664424 -0.7780157 -1591.0229 0 1107200 -1591.0229 -1591.0229 -0.1301714 0.029825428 -0.53630871 0.1159691 -1591.0229 0 1107300 -1591.0229 -1591.0229 -0.080248648 -0.15316606 -0.29832334 0.21074345 -1591.0229 0 1107400 -1591.0229 -1591.0229 0.046340346 0.010762732 0.074532774 0.053725532 -1591.0229 0 1107500 -1591.0229 -1591.0229 -0.0001876926 -0.0015012937 -0.001731139 0.0026693548 -1591.0229 0 1107530 -1591.0229 -1591.0229 0.00028170259 -0.00083969788 0.0016068294 7.7976212e-05 -1591.0229 0 Loop time of 2.15153 on 1 procs for 1105 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.88888102 -1591.02285062 -1591.02285062 Force two-norm initial, final = 16.5323 3.93068e-06 Force max component initial, final = 15.6657 1.84662e-06 Final line search alpha, max atom move = 1 1.84662e-06 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5216 | 1.5216 | 1.5216 | 0.0 | 70.72 Neigh | 0.35513 | 0.35513 | 0.35513 | 0.0 | 16.51 Comm | 0.083683 | 0.083683 | 0.083683 | 0.0 | 3.89 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0012453 | 0.0012453 | 0.0012453 | 0.0 | 0.06 Other | | 0.1897 | | | 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: 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 = 306 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107530 -1591.924 -1591.924 -3912.8935 -2723.1719 1846.2961 -10861.805 -1591.924 0 1107600 -1592.0069 -1592.0069 176.62289 -97.248585 356.14494 270.97233 -1592.0069 0 1107700 -1592.0091 -1592.0091 68.285878 -7.5269462 262.72848 -50.343899 -1592.0091 0 1107800 -1592.0092 -1592.0092 -2.5764476 -17.02857 13.210652 -3.9114245 -1592.0092 0 1107900 -1592.0092 -1592.0092 -18.172492 -22.292848 -23.367264 -8.8573651 -1592.0092 0 1108000 -1592.0092 -1592.0092 1.596128 -3.798768 2.313986 6.2731659 -1592.0092 0 1108100 -1592.0092 -1592.0092 -0.16028496 -0.14779097 -0.13940175 -0.19366215 -1592.0092 0 1108200 -1592.0092 -1592.0092 0.020138644 0.050138612 0.010855992 -0.0005786717 -1592.0092 0 1108300 -1592.0092 -1592.0092 -7.3139526e-06 -6.6964874e-06 -7.5014389e-06 -7.7439316e-06 -1592.0092 0 1108400 -1592.0092 -1592.0092 -4.1682278e-07 -1.8093464e-07 -5.4190967e-07 -5.2762402e-07 -1592.0092 0 1108487 -1592.0092 -1592.0092 -2.4167766e-07 -1.4317907e-07 -1.7335369e-07 -4.0850021e-07 -1592.0092 0 Loop time of 1.82575 on 1 procs for 957 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.92395451 -1592.00924405 -1592.00924405 Force two-norm initial, final = 13.5654 5.37164e-10 Force max component initial, final = 12.4833 4.69535e-10 Final line search alpha, max atom move = 1 4.69535e-10 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3273 | 1.3273 | 1.3273 | 0.0 | 72.70 Neigh | 0.2623 | 0.2623 | 0.2623 | 0.0 | 14.37 Comm | 0.069194 | 0.069194 | 0.069194 | 0.0 | 3.79 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.06 Other | | 0.1656 | | | 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: 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 = 224 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108487 -1592.5852 -1592.5852 -2658.8622 -3566.5592 2551.3111 -6961.3384 -1592.5852 0 1108500 -1592.6123 -1592.6123 -336.62083 1395.7947 -1542.0295 -863.62766 -1592.6123 0 1108600 -1592.6184 -1592.6184 -157.82037 46.763794 -235.42594 -284.79896 -1592.6184 0 1108700 -1592.6186 -1592.6186 -20.917775 -10.078675 -34.740009 -17.93464 -1592.6186 0 1108800 -1592.6186 -1592.6186 -1.7347365 -10.892441 -5.2461534 10.934385 -1592.6186 0 1108900 -1592.6186 -1592.6186 -0.27009137 0.14669438 0.11452404 -1.0714925 -1592.6186 0 1109000 -1592.6186 -1592.6186 0.094536824 0.36871105 -0.016340451 -0.068760122 -1592.6186 0 1109100 -1592.6186 -1592.6186 0.0038590634 0.0077533676 -0.034057335 0.037881158 -1592.6186 0 1109200 -1592.6186 -1592.6186 4.3153223e-05 3.2458805e-06 -2.4501688e-05 0.00015071547 -1592.6186 0 1109300 -1592.6186 -1592.6186 -5.7275224e-08 -8.8370379e-08 -2.9010366e-07 2.0664836e-07 -1592.6186 0 1109308 -1592.6186 -1592.6186 1.8867148e-08 3.0370278e-06 -2.5646302e-06 -4.1579619e-07 -1592.6186 0 Loop time of 1.64062 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.58520946 -1592.61862951 -1592.61862951 Force two-norm initial, final = 9.74083 4.6235e-09 Force max component initial, final = 7.9973 3.48861e-09 Final line search alpha, max atom move = 1 3.48861e-09 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1525 | 1.1525 | 1.1525 | 0.0 | 70.25 Neigh | 0.27609 | 0.27609 | 0.27609 | 0.0 | 16.83 Comm | 0.064073 | 0.064073 | 0.064073 | 0.0 | 3.91 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.02 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.06 Other | | 0.1467 | | | 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: 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 = 236 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 : 1109308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109308 -1592.7897 -1592.7897 -751.99713 -3661.8867 3347.0642 -1941.1689 -1592.7897 0 1109400 -1592.7932 -1592.7932 -64.994718 -205.6681 33.32533 -22.641379 -1592.7932 0 1109500 -1592.7932 -1592.7932 -27.759294 -61.684413 -6.139413 -15.454055 -1592.7932 0 1109600 -1592.7932 -1592.7932 0.12665389 -0.73767809 -1.3222774 2.4399172 -1592.7932 0 1109700 -1592.7932 -1592.7932 0.0091859795 0.01480568 0.0047265645 0.0080256944 -1592.7932 0 1109715 -1592.7932 -1592.7932 -0.0084259272 -0.0085026995 -0.0055260173 -0.011249065 -1592.7932 0 Loop time of 0.803243 on 1 procs for 407 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.7896608 -1592.79319345 -1592.79319345 Force two-norm initial, final = 6.15617 1.89471e-05 Force max component initial, final = 4.20576 1.292e-05 Final line search alpha, max atom move = 1 1.292e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56399 | 0.56399 | 0.56399 | 0.0 | 70.21 Neigh | 0.13572 | 0.13572 | 0.13572 | 0.0 | 16.90 Comm | 0.031489 | 0.031489 | 0.031489 | 0.0 | 3.92 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.06 Other | | 0.07149 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1109715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109715 -1592.5842 -1592.5842 881.87685 -3582.1169 3793.8931 2433.8543 -1592.5842 0 1109800 -1592.5891 -1592.5891 36.681655 202.56938 25.729591 -118.25401 -1592.5891 0 1109900 -1592.5891 -1592.5891 3.3559413 15.223076 -2.534097 -2.6211547 -1592.5891 0 1110000 -1592.5891 -1592.5891 4.6549424 -4.7695168 0.27811877 18.456225 -1592.5891 0 1110100 -1592.5891 -1592.5891 -0.14324037 -0.1645713 -0.1326942 -0.13245561 -1592.5891 0 1110200 -1592.5891 -1592.5891 -0.0058201102 -0.064388272 0.0022861732 0.044641768 -1592.5891 0 1110300 -1592.5891 -1592.5891 0.010203662 -0.020804518 0.0084072797 0.043008225 -1592.5891 0 1110400 -1592.5891 -1592.5891 0.012940891 0.0031768715 0.0189017 0.0167441 -1592.5891 0 1110497 -1592.5891 -1592.5891 -1.3123774e-06 -1.055472e-06 -1.5324501e-06 -1.3492101e-06 -1592.5891 0 Loop time of 1.46275 on 1 procs for 782 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.58422862 -1592.5891329 -1592.5891329 Force two-norm initial, final = 6.66707 3.53781e-09 Force max component initial, final = 4.35707 1.75965e-09 Final line search alpha, max atom move = 1 1.75965e-09 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1066 | 1.1066 | 1.1066 | 0.0 | 75.65 Neigh | 0.15826 | 0.15826 | 0.15826 | 0.0 | 10.82 Comm | 0.0552 | 0.0552 | 0.0552 | 0.0 | 3.77 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.06 Other | | 0.1416 | | | 9.68 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: 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 = 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 : 1110497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110497 -1592.1193 -1592.1193 2099.6849 -3165.6275 3955.2145 5509.4677 -1592.1193 0 1110500 -1592.1218 -1592.1218 1276.438 238.91964 536.15487 3054.2396 -1592.1218 0 1110600 -1592.1386 -1592.1386 -54.913012 -13.78147 -80.770336 -70.187231 -1592.1386 0 1110700 -1592.1389 -1592.1389 7.0599813 9.7030247 7.8267293 3.65019 -1592.1389 0 1110800 -1592.139 -1592.139 0.85698772 3.5702952 0.44790593 -1.4472379 -1592.139 0 1110900 -1592.139 -1592.139 -0.577129 0.46809294 -1.3661616 -0.83331831 -1592.139 0 1111000 -1592.139 -1592.139 -0.32943903 0.091006114 -0.35243318 -0.72689003 -1592.139 0 1111100 -1592.139 -1592.139 -0.0030200006 0.10049219 -0.092852317 -0.016699871 -1592.139 0 1111200 -1592.139 -1592.139 0.0025159908 0.0093088401 -0.0039599957 0.002199128 -1592.139 0 1111300 -1592.139 -1592.139 5.8785866e-05 -0.00050198607 0.00075088738 -7.2543712e-05 -1592.139 0 1111400 -1592.139 -1592.139 8.1253387e-07 -2.6553264e-07 2.5182336e-07 2.4513109e-06 -1592.139 0 1111494 -1592.139 -1592.139 -8.687263e-08 -1.3785006e-07 3.0925267e-08 -1.536931e-07 -1592.139 0 Loop time of 1.86414 on 1 procs for 997 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.11925767 -1592.13895604 -1592.13895604 Force two-norm initial, final = 8.80525 2.5661e-10 Force max component initial, final = 6.3278 1.76513e-10 Final line search alpha, max atom move = 1 1.76513e-10 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3865 | 1.3865 | 1.3865 | 0.0 | 74.38 Neigh | 0.2306 | 0.2306 | 0.2306 | 0.0 | 12.37 Comm | 0.070717 | 0.070717 | 0.070717 | 0.0 | 3.79 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.02 Modify | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.06 Other | | 0.1748 | | | 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: 59764 ave 59764 max 59764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59764 Ave neighs/atom = 515.207 Neighbor list builds = 202 Dangerous builds = 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 : 1111494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111494 -1591.5529 -1591.5529 2579.6691 -2680.25 3545.8377 6873.4198 -1591.5529 0 1111500 -1591.5727 -1591.5727 224.13412 -1477.6598 2882.5042 -732.44205 -1591.5727 0 1111600 -1591.5823 -1591.5823 -32.62131 -163.03437 42.923056 22.247386 -1591.5823 0 1111700 -1591.5824 -1591.5824 1.8402629 -0.17709555 -3.3621826 9.0600668 -1591.5824 0 1111800 -1591.5824 -1591.5824 7.925024 1.4346801 12.946798 9.3935935 -1591.5824 0 1111900 -1591.5824 -1591.5824 0.38784878 0.25613833 0.64788809 0.25951993 -1591.5824 0 1112000 -1591.5824 -1591.5824 0.055170405 0.34049194 -0.20509534 0.030114611 -1591.5824 0 1112094 -1591.5824 -1591.5824 0.0065069682 0.039722782 0.0053231593 -0.025525037 -1591.5824 0 Loop time of 1.18442 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.55289981 -1591.58243167 -1591.58243167 Force two-norm initial, final = 9.69923 7.96407e-05 Force max component initial, final = 7.89585 4.56507e-05 Final line search alpha, max atom move = 1 4.56507e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81358 | 0.81358 | 0.81358 | 0.0 | 68.69 Neigh | 0.22115 | 0.22115 | 0.22115 | 0.0 | 18.67 Comm | 0.046856 | 0.046856 | 0.046856 | 0.0 | 3.96 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.06 Other | | 0.102 | | | 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: 59732 ave 59732 max 59732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59732 Ave neighs/atom = 514.931 Neighbor list builds = 199 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 : 1112094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112094 -1590.9951 -1590.9951 2611.2274 -2211.0565 3031.1699 7013.5688 -1590.9951 0 1112100 -1591.0147 -1591.0147 -130.49167 -1976.6841 2627.3638 -1042.1547 -1591.0147 0 1112200 -1591.0243 -1591.0243 1.5731981 -37.382176 53.417352 -11.315581 -1591.0243 0 1112300 -1591.0246 -1591.0246 1.3678876 2.3412306 10.978572 -9.2161403 -1591.0246 0 1112400 -1591.0246 -1591.0246 0.058137454 1.056334 -5.652768 4.7708465 -1591.0246 0 1112500 -1591.0246 -1591.0246 0.29422664 0.27526221 0.44421877 0.16319896 -1591.0246 0 1112600 -1591.0246 -1591.0246 -0.19719947 -0.018245018 -0.1373276 -0.43602578 -1591.0246 0 1112700 -1591.0246 -1591.0246 0.049585471 0.15820008 0.13269948 -0.14214314 -1591.0246 0 1112800 -1591.0246 -1591.0246 0.071756947 0.038253581 0.097356276 0.079660985 -1591.0246 0 1112900 -1591.0246 -1591.0246 0.0062166959 0.011230141 0.011409771 -0.0039898245 -1591.0246 0 1112969 -1591.0246 -1591.0246 -0.00038831712 -0.00041190054 -0.0004614609 -0.00029158992 -1591.0246 0 Loop time of 1.67498 on 1 procs for 875 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.99513661 -1591.02464844 -1591.02464844 Force two-norm initial, final = 9.44694 7.8775e-07 Force max component initial, final = 8.05873 5.30309e-07 Final line search alpha, max atom move = 1 5.30309e-07 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2437 | 1.2437 | 1.2437 | 0.0 | 74.25 Neigh | 0.20835 | 0.20835 | 0.20835 | 0.0 | 12.44 Comm | 0.063208 | 0.063208 | 0.063208 | 0.0 | 3.77 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.01 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.06 Other | | 0.1584 | | | 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: 59700 ave 59700 max 59700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59700 Ave neighs/atom = 514.655 Neighbor list builds = 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 : 1112969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112969 -1590.5108 -1590.5108 2323.6362 -1670.307 2475.3395 6165.8761 -1590.5108 0 1113000 -1590.5318 -1590.5318 70.355418 2.562152 85.48938 123.01472 -1590.5318 0 1113100 -1590.5336 -1590.5336 -25.67386 -29.034182 -90.624943 42.637545 -1590.5336 0 1113200 -1590.5337 -1590.5337 -3.1686998 -7.225288 -3.4120431 1.1312317 -1590.5337 0 1113300 -1590.5337 -1590.5337 3.8316378 -11.001792 9.3775929 13.119113 -1590.5337 0 1113400 -1590.5337 -1590.5337 -3.2142901 -1.5293617 -3.2364348 -4.877074 -1590.5337 0 1113500 -1590.5337 -1590.5337 0.48213588 0.20681535 0.88975703 0.34983524 -1590.5337 0 1113600 -1590.5337 -1590.5337 -0.03422731 -0.057829048 -0.32504513 0.28019225 -1590.5337 0 1113700 -1590.5337 -1590.5337 -0.089262315 0.0023205142 -0.14181687 -0.12829059 -1590.5337 0 1113745 -1590.5337 -1590.5337 -0.010949474 -0.0084519908 -0.019504951 -0.0048914819 -1590.5337 0 Loop time of 1.58524 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 = -1590.51080037 -1590.53370787 -1590.53370787 Force two-norm initial, final = 8.14928 3.23176e-05 Force max component initial, final = 7.0864 2.24205e-05 Final line search alpha, max atom move = 1 2.24205e-05 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1072 | 1.1072 | 1.1072 | 0.0 | 69.85 Neigh | 0.27159 | 0.27159 | 0.27159 | 0.0 | 17.13 Comm | 0.061933 | 0.061933 | 0.061933 | 0.0 | 3.91 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.06 Other | | 0.1434 | | | 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: 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 = 225 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113745 -1590.1342 -1590.1342 1777.1349 -1233.2661 1775.1249 4789.5459 -1590.1342 0 1113800 -1590.1478 -1590.1478 144.78113 207.45093 553.8492 -326.95675 -1590.1478 0 1113900 -1590.1482 -1590.1482 -1.157459 -2.417639 -1.8612423 0.80650434 -1590.1482 0 1114000 -1590.1482 -1590.1482 1.0596651 2.1238164 1.1669034 -0.11172471 -1590.1482 0 1114100 -1590.1482 -1590.1482 0.53766233 0.5114996 0.55569982 0.54578759 -1590.1482 0 1114200 -1590.1482 -1590.1482 -0.76232788 -1.4807911 -0.29992108 -0.50627149 -1590.1482 0 1114300 -1590.1482 -1590.1482 -0.11377197 -0.099547291 -0.16425932 -0.077509306 -1590.1482 0 1114400 -1590.1482 -1590.1482 -0.30071695 -0.16571186 -0.49092046 -0.24551852 -1590.1482 0 1114500 -1590.1482 -1590.1482 -0.064563368 -0.10585739 -0.022677409 -0.065155306 -1590.1482 0 1114600 -1590.1482 -1590.1482 -0.011588231 -0.022171747 0.0063674542 -0.018960401 -1590.1482 0 1114700 -1590.1482 -1590.1482 -0.033148911 0.030676985 -0.068451458 -0.061672261 -1590.1482 0 1114800 -1590.1482 -1590.1482 0.11639263 0.06448192 0.290182 -0.0054860392 -1590.1482 0 1114900 -1590.1482 -1590.1482 0.00089658385 0.0026177176 0.00023570531 -0.0001636714 -1590.1482 0 1115000 -1590.1482 -1590.1482 1.5160056e-06 1.0281929e-06 4.1354823e-06 -6.1565836e-07 -1590.1482 0 1115011 -1590.1482 -1590.1482 -5.7127031e-08 -2.1452199e-09 -2.153891e-07 4.6153227e-08 -1590.1482 0 Loop time of 2.18663 on 1 procs for 1266 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.13421018 -1590.1482208 -1590.1482208 Force two-norm initial, final = 6.25815 3.97114e-10 Force max component initial, final = 5.50578 2.47633e-10 Final line search alpha, max atom move = 1 2.47633e-10 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7368 | 1.7368 | 1.7368 | 0.0 | 79.43 Neigh | 0.15114 | 0.15114 | 0.15114 | 0.0 | 6.91 Comm | 0.079415 | 0.079415 | 0.079415 | 0.0 | 3.63 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.02 Modify | 0.0014505 | 0.0014505 | 0.0014505 | 0.0 | 0.07 Other | | 0.2175 | | | 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: 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 = 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 : 1115011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115011 -1589.8839 -1589.8839 1230.699 -737.27252 1191.4673 3237.9023 -1589.8839 0 1115100 -1589.8902 -1589.8902 -98.646545 -112 -138.382 -45.557642 -1589.8902 0 1115200 -1589.8903 -1589.8903 -2.530965 -7.0762319 -2.1136866 1.5970236 -1589.8903 0 1115300 -1589.8903 -1589.8903 -0.35567496 -0.83806309 -0.6191845 0.3902227 -1589.8903 0 1115400 -1589.8903 -1589.8903 0.11667293 0.10709793 0.32279859 -0.079877716 -1589.8903 0 1115500 -1589.8903 -1589.8903 0.0039228988 0.025401105 -0.037557606 0.023925197 -1589.8903 0 1115600 -1589.8903 -1589.8903 -0.025786612 -0.032328824 -0.0059624782 -0.039068535 -1589.8903 0 1115700 -1589.8903 -1589.8903 0.011354279 0.014067316 0.0047032111 0.015292311 -1589.8903 0 1115800 -1589.8903 -1589.8903 7.7480295e-06 0.00045507006 -0.00024552765 -0.00018629832 -1589.8903 0 1115900 -1589.8903 -1589.8903 2.494779e-08 -3.0718189e-08 -7.104533e-07 8.1601486e-07 -1589.8903 0 1115956 -1589.8903 -1589.8903 -8.400962e-09 5.9667942e-08 -1.1251714e-07 2.7646308e-08 -1589.8903 0 Loop time of 1.59263 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.88390044 -1589.89027591 -1589.89027591 Force two-norm initial, final = 4.20054 1.5216e-10 Force max component initial, final = 3.72273 1.29378e-10 Final line search alpha, max atom move = 1 1.29378e-10 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2339 | 1.2339 | 1.2339 | 0.0 | 77.47 Neigh | 0.14778 | 0.14778 | 0.14778 | 0.0 | 9.28 Comm | 0.058555 | 0.058555 | 0.058555 | 0.0 | 3.68 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.06 Other | | 0.1512 | | | 9.49 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: 59692 ave 59692 max 59692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59692 Ave neighs/atom = 514.586 Neighbor list builds = 119 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 : 1115956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115956 -1589.7695 -1589.7695 561.86481 -388.23138 552.79345 1521.0324 -1589.7695 0 1116000 -1589.7708 -1589.7708 91.879533 138.54248 9.0608504 128.03527 -1589.7708 0 1116100 -1589.7709 -1589.7709 -4.7998605 2.5701608 -22.254904 5.2851616 -1589.7709 0 1116200 -1589.7709 -1589.7709 1.5906211 9.2681159 -2.6179435 -1.8783093 -1589.7709 0 1116300 -1589.7709 -1589.7709 -0.096581577 -0.11552928 -0.092690929 -0.081524522 -1589.7709 0 1116400 -1589.7709 -1589.7709 0.0028422545 -0.16030468 -0.10280639 0.27163783 -1589.7709 0 1116448 -1589.7709 -1589.7709 0.001182767 0.00044902568 0.0066667311 -0.0035674559 -1589.7709 0 Loop time of 0.820412 on 1 procs for 492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.7694939 -1589.77089983 -1589.77089983 Force two-norm initial, final = 1.97991 1.99129e-05 Force max component initial, final = 1.749 7.66626e-06 Final line search alpha, max atom move = 1 7.66626e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59184 | 0.59184 | 0.59184 | 0.0 | 72.14 Neigh | 0.12759 | 0.12759 | 0.12759 | 0.0 | 15.55 Comm | 0.031649 | 0.031649 | 0.031649 | 0.0 | 3.86 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.06 Other | | 0.06873 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59644 ave 59644 max 59644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59644 Ave neighs/atom = 514.172 Neighbor list builds = 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 : 1116448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116448 -1589.7924 -1589.7924 -110.86751 15.202674 -92.741833 -255.06337 -1589.7924 0 1116500 -1589.7924 -1589.7924 4.085271 21.945771 -11.574694 1.8847352 -1589.7924 0 1116600 -1589.7924 -1589.7924 0.14131913 0.92722851 -1.5427743 1.0395032 -1589.7924 0 1116700 -1589.7924 -1589.7924 -0.061042299 -0.1312409 0.030613271 -0.082499266 -1589.7924 0 1116800 -1589.7924 -1589.7924 -0.0033135744 0.0010228493 -0.0010866645 -0.0098769081 -1589.7924 0 1116900 -1589.7924 -1589.7924 -0.00087862257 -0.00042647386 -0.0012352597 -0.00097413412 -1589.7924 0 1117000 -1589.7924 -1589.7924 -6.8231982e-07 -1.1568336e-06 -6.1272029e-07 -2.774056e-07 -1589.7924 0 1117065 -1589.7924 -1589.7924 5.8971473e-07 -4.5667467e-07 1.3889011e-06 8.3691779e-07 -1589.7924 0 Loop time of 0.889984 on 1 procs for 617 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.79240373 -1589.79244037 -1589.79244037 Force two-norm initial, final = 0.322415 2.14412e-09 Force max component initial, final = 0.293307 1.59713e-09 Final line search alpha, max atom move = 1 1.59713e-09 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71771 | 0.71771 | 0.71771 | 0.0 | 80.64 Neigh | 0.056083 | 0.056083 | 0.056083 | 0.0 | 6.30 Comm | 0.032375 | 0.032375 | 0.032375 | 0.0 | 3.64 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.07 Other | | 0.08306 | | | 9.33 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: 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 = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117065 -1589.9525 -1589.9525 -743.99381 417.9784 -680.27105 -1969.6888 -1589.9525 0 1117100 -1589.9547 -1589.9547 133.3184 59.671131 67.472086 272.81198 -1589.9547 0 1117200 -1589.9549 -1589.9549 2.293398 0.44951399 4.303352 2.1273279 -1589.9549 0 1117300 -1589.9549 -1589.9549 -2.1368515 0.26071084 -5.3348339 -1.3364316 -1589.9549 0 1117400 -1589.9549 -1589.9549 -0.70558926 -1.1367987 -0.77323018 -0.20673892 -1589.9549 0 1117500 -1589.9549 -1589.9549 -0.20787278 0.052822213 0.039131193 -0.71557176 -1589.9549 0 1117600 -1589.9549 -1589.9549 -9.626517e-05 -0.0053321426 -0.017964971 0.023008318 -1589.9549 0 1117700 -1589.9549 -1589.9549 0.0011051285 0.0012314532 0.0018880624 0.00019587002 -1589.9549 0 1117741 -1589.9549 -1589.9549 -4.0490514e-05 -0.00025186292 -6.0994658e-05 0.00019138604 -1589.9549 0 Loop time of 1.05371 on 1 procs for 676 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.95249665 -1589.95488482 -1589.95488482 Force two-norm initial, final = 2.52832 3.84221e-07 Force max component initial, final = 2.265 2.89597e-07 Final line search alpha, max atom move = 1 2.89597e-07 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79294 | 0.79294 | 0.79294 | 0.0 | 75.25 Neigh | 0.12778 | 0.12778 | 0.12778 | 0.0 | 12.13 Comm | 0.040116 | 0.040116 | 0.040116 | 0.0 | 3.81 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.06 Other | | 0.09209 | | | 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: 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 = 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 : 1117741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117741 -1590.2452 -1590.2452 -1246.2644 969.89873 -1235.7341 -3472.9579 -1590.2452 0 1117800 -1590.2528 -1590.2528 26.586317 32.409238 30.330375 17.01934 -1590.2528 0 1117900 -1590.2531 -1590.2531 5.7213513 18.244655 -27.474085 26.393483 -1590.2531 0 1118000 -1590.2531 -1590.2531 -0.78905068 0.03118887 -0.71325857 -1.6850823 -1590.2531 0 1118100 -1590.2531 -1590.2531 1.0039815 -0.41687463 3.4471907 -0.018371426 -1590.2531 0 1118200 -1590.2531 -1590.2531 -0.28244079 -0.24578422 -0.86485921 0.26332107 -1590.2531 0 1118300 -1590.2531 -1590.2531 0.15953644 -0.073573144 0.12477583 0.42740664 -1590.2531 0 1118400 -1590.2531 -1590.2531 -0.011246357 0.14266672 -0.023043603 -0.15336218 -1590.2531 0 1118401 -1590.2531 -1590.2531 -0.15871452 -0.28690772 -0.1127815 -0.076454326 -1590.2531 0 Loop time of 1.06725 on 1 procs for 660 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.24520748 -1590.2530716 -1590.2530716 Force two-norm initial, final = 4.53763 0.000413739 Force max component initial, final = 3.99334 0.00032984 Final line search alpha, max atom move = 1 0.00032984 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78041 | 0.78041 | 0.78041 | 0.0 | 73.12 Neigh | 0.15421 | 0.15421 | 0.15421 | 0.0 | 14.45 Comm | 0.041126 | 0.041126 | 0.041126 | 0.0 | 3.85 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.06 Other | | 0.09071 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 152 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118401 -1590.659 -1590.659 -1832.3222 1223.4984 -1817.7598 -4902.7051 -1590.659 0 1118500 -1590.6746 -1590.6746 59.934898 247.71701 -120.65665 52.744337 -1590.6746 0 1118600 -1590.6748 -1590.6748 -5.3847021 -12.836214 -2.2929808 -1.0249119 -1590.6748 0 1118700 -1590.6748 -1590.6748 5.633686 16.283806 -3.9969703 4.614222 -1590.6748 0 1118800 -1590.6748 -1590.6748 0.36797808 0.65942934 -0.32309478 0.76759967 -1590.6748 0 1118900 -1590.6748 -1590.6748 0.22468297 -0.46102395 0.8851993 0.24987356 -1590.6748 0 1119000 -1590.6748 -1590.6748 0.12139444 -0.15186489 -0.16860971 0.68465793 -1590.6748 0 1119100 -1590.6748 -1590.6748 0.0034217247 0.0037623339 -0.00086949197 0.0073723323 -1590.6748 0 1119172 -1590.6748 -1590.6748 4.0069696e-06 1.08083e-06 8.069719e-06 2.8703599e-06 -1590.6748 0 Loop time of 1.37214 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.65902777 -1590.67476343 -1590.67476343 Force two-norm initial, final = 6.38996 1.75716e-08 Force max component initial, final = 5.6366 9.27631e-09 Final line search alpha, max atom move = 1 9.27631e-09 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96174 | 0.96174 | 0.96174 | 0.0 | 70.09 Neigh | 0.23866 | 0.23866 | 0.23866 | 0.0 | 17.39 Comm | 0.054252 | 0.054252 | 0.054252 | 0.0 | 3.95 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.06 Other | | 0.1165 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 228 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119172 -1591.1701 -1591.1701 -2182.9037 1689.1891 -2347.4053 -5890.495 -1591.1701 0 1119200 -1591.1919 -1591.1919 -20.76192 216.25636 -224.73021 -53.811916 -1591.1919 0 1119300 -1591.1936 -1591.1936 28.730206 46.082958 -15.694811 55.80247 -1591.1936 0 1119400 -1591.1936 -1591.1936 1.6271377 -2.3214928 7.1798278 0.023078091 -1591.1936 0 1119500 -1591.1936 -1591.1936 -1.3250579 -1.2030805 -2.1675019 -0.60459141 -1591.1936 0 1119600 -1591.1936 -1591.1936 -0.23463381 -0.21133087 0.047244481 -0.53981503 -1591.1936 0 1119700 -1591.1936 -1591.1936 0.0079497319 0.02899338 -0.074865427 0.069721243 -1591.1936 0 1119800 -1591.1936 -1591.1936 0.0010592424 0.0006094395 0.0020743309 0.0004939569 -1591.1936 0 1119900 -1591.1936 -1591.1936 -0.00018727125 -0.00018156645 -0.00020031057 -0.00017993673 -1591.1936 0 1120000 -1591.1936 -1591.1936 -1.2957316e-08 -5.7680012e-09 -2.8901205e-08 -4.2027411e-09 -1591.1936 0 1120004 -1591.1936 -1591.1936 -2.0140009e-08 1.0420184e-08 -9.2085224e-08 2.1245012e-08 -1591.1936 0 Loop time of 1.33627 on 1 procs for 832 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.17012811 -1591.19362961 -1591.19362961 Force two-norm initial, final = 7.80577 1.12821e-10 Force max component initial, final = 6.771 1.05833e-10 Final line search alpha, max atom move = 1 1.05833e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99074 | 0.99074 | 0.99074 | 0.0 | 74.14 Neigh | 0.17807 | 0.17807 | 0.17807 | 0.0 | 13.33 Comm | 0.050969 | 0.050969 | 0.050969 | 0.0 | 3.81 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.06 Other | | 0.1155 | | | 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: 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 = 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 : 1120004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120004 -1591.7352 -1591.7352 -2412.6187 2121.7305 -2862.062 -6497.5245 -1591.7352 0 1120100 -1591.763 -1591.763 -169.54939 -370.20936 -193.47345 55.034631 -1591.763 0 1120200 -1591.7637 -1591.7637 -9.36018 -19.453041 -8.3072248 -0.32027388 -1591.7637 0 1120300 -1591.7637 -1591.7637 -1.4844772 -1.352775 -0.92504605 -2.1756106 -1591.7637 0 1120400 -1591.7637 -1591.7637 -2.7081297 -5.8630789 -0.25512631 -2.0061837 -1591.7637 0 1120500 -1591.7637 -1591.7637 0.019000186 0.18562197 -0.042319214 -0.086302199 -1591.7637 0 1120600 -1591.7637 -1591.7637 0.0012816691 0.0056550182 -0.0017161672 -9.3843779e-05 -1591.7637 0 1120684 -1591.7637 -1591.7637 -0.00046155253 -0.00084937728 -0.00054569039 1.0410087e-05 -1591.7637 0 Loop time of 1.18708 on 1 procs for 680 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.73521165 -1591.76370587 -1591.76370587 Force two-norm initial, final = 8.79444 1.1647e-06 Force max component initial, final = 7.46712 9.75743e-07 Final line search alpha, max atom move = 1 9.75743e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8213 | 0.8213 | 0.8213 | 0.0 | 69.19 Neigh | 0.2198 | 0.2198 | 0.2198 | 0.0 | 18.52 Comm | 0.047477 | 0.047477 | 0.047477 | 0.0 | 4.00 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.06 Other | | 0.09771 | | | 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: 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 = 228 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 : 1120684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120684 -1592.2818 -1592.2818 -2252.6221 2605.9267 -3305.1283 -6058.6649 -1592.2818 0 1120700 -1592.3032 -1592.3032 -247.24494 -683.83946 -915.2307 857.33534 -1592.3032 0 1120800 -1592.3077 -1592.3077 -32.724452 29.369481 -67.916166 -59.626671 -1592.3077 0 1120900 -1592.3077 -1592.3077 1.8600647 1.6650975 1.6985863 2.2165102 -1592.3077 0 1121000 -1592.3077 -1592.3077 -0.058048529 -0.14964963 -0.73805971 0.71356375 -1592.3077 0 1121100 -1592.3077 -1592.3077 -0.42376198 -0.2261362 -1.150686 0.10553625 -1592.3077 0 1121200 -1592.3077 -1592.3077 -0.029558675 0.0016710996 0.090295276 -0.1806424 -1592.3077 0 1121300 -1592.3077 -1592.3077 -0.32558468 -0.33187588 -0.36977066 -0.27510751 -1592.3077 0 1121338 -1592.3077 -1592.3077 0.0023331464 -0.058663558 -0.02463353 0.090296527 -1592.3077 0 Loop time of 1.09248 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.28183222 -1592.3077255 -1592.3077255 Force two-norm initial, final = 8.73084 0.000188492 Force max component initial, final = 6.96108 0.000103752 Final line search alpha, max atom move = 1 0.000103752 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78306 | 0.78306 | 0.78306 | 0.0 | 71.68 Neigh | 0.17339 | 0.17339 | 0.17339 | 0.0 | 15.87 Comm | 0.042916 | 0.042916 | 0.042916 | 0.0 | 3.93 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.06 Other | | 0.09233 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1121338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121338 -1592.6933 -1592.6933 -1660.7415 3098.4912 -3594.4467 -4486.2691 -1592.6933 0 1121400 -1592.7076 -1592.7076 -96.520042 88.782367 -318.36379 -59.978706 -1592.7076 0 1121500 -1592.708 -1592.708 -6.4018564 -7.9543909 -6.184614 -5.0665644 -1592.708 0 1121600 -1592.708 -1592.708 1.5814497 -2.2425727 3.2573668 3.7295549 -1592.708 0 1121700 -1592.708 -1592.708 0.3748801 0.22879396 0.30087566 0.59497067 -1592.708 0 1121800 -1592.708 -1592.708 0.02205516 0.14070257 0.1266804 -0.2012175 -1592.708 0 1121900 -1592.708 -1592.708 0.011624908 0.011038033 0.015147165 0.0086895253 -1592.708 0 1122000 -1592.708 -1592.708 5.1465428e-05 -0.00032096918 0.00061461522 -0.00013924975 -1592.708 0 1122100 -1592.708 -1592.708 2.2259614e-07 1.1140106e-06 -9.2258219e-07 4.7636002e-07 -1592.708 0 1122167 -1592.708 -1592.708 -4.1547956e-08 -3.1672122e-08 -5.1261471e-08 -4.1710275e-08 -1592.708 0 Loop time of 1.31091 on 1 procs for 829 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.69329548 -1592.70803895 -1592.70803895 Force two-norm initial, final = 7.66248 1.27082e-10 Force max component initial, final = 5.15335 5.88863e-11 Final line search alpha, max atom move = 1 5.88863e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97991 | 0.97991 | 0.97991 | 0.0 | 74.75 Neigh | 0.16566 | 0.16566 | 0.16566 | 0.0 | 12.64 Comm | 0.049899 | 0.049899 | 0.049899 | 0.0 | 3.81 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.06 Other | | 0.1145 | | | 8.73 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: 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 = 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 : 1122167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122167 -1592.8205 -1592.8205 -468.83452 3554.2173 -3631.1476 -1329.5732 -1592.8205 0 1122200 -1592.8226 -1592.8226 -15.37878 123.15745 -208.95249 39.658703 -1592.8226 0 1122300 -1592.8227 -1592.8227 -0.52573592 -2.3081353 1.0179037 -0.28697615 -1592.8227 0 1122400 -1592.8227 -1592.8227 3.5254447 3.1194491 5.2137203 2.2431647 -1592.8227 0 1122500 -1592.8227 -1592.8227 0.44888812 -0.099083829 1.619438 -0.17368982 -1592.8227 0 1122600 -1592.8227 -1592.8227 -0.12777372 -0.36146684 0.09245758 -0.11431189 -1592.8227 0 1122657 -1592.8227 -1592.8227 0.30865325 0.16505899 0.49171715 0.2691836 -1592.8227 0 Loop time of 0.782394 on 1 procs for 490 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.82045842 -1592.82271458 -1592.82271458 Force two-norm initial, final = 6.05017 0.000709085 Force max component initial, final = 4.17043 0.000564858 Final line search alpha, max atom move = 1 0.000564858 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57561 | 0.57561 | 0.57561 | 0.0 | 73.57 Neigh | 0.10824 | 0.10824 | 0.10824 | 0.0 | 13.83 Comm | 0.030339 | 0.030339 | 0.030339 | 0.0 | 3.88 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.06 Other | | 0.06762 | | | 8.64 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: 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 = 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 : 1122657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122657 -1592.5246 -1592.5246 1290.48 3806.3195 -3338.9747 3404.0952 -1592.5246 0 1122700 -1592.5326 -1592.5326 72.940754 162.12538 -2.4595211 59.156404 -1592.5326 0 1122800 -1592.5329 -1592.5329 98.915226 108.54415 20.125731 168.07579 -1592.5329 0 1122900 -1592.5329 -1592.5329 -0.87934696 0.29556046 -1.5100373 -1.423564 -1592.5329 0 1123000 -1592.5329 -1592.5329 -0.40184105 2.4792451 -4.7879089 1.1031406 -1592.5329 0 1123100 -1592.533 -1592.533 -0.27275603 -0.11799169 -0.10604208 -0.59423432 -1592.533 0 1123200 -1592.533 -1592.533 -0.21910536 -0.27434839 -0.54586359 0.1628959 -1592.533 0 1123300 -1592.533 -1592.533 -0.14631383 -0.19650278 -0.42932754 0.18688882 -1592.533 0 1123400 -1592.533 -1592.533 -0.0031569486 -0.0031020643 -0.0070060887 0.00063730719 -1592.533 0 1123500 -1592.533 -1592.533 -0.00015719544 -9.8987794e-05 -0.00017430318 -0.00019829534 -1592.533 0 1123523 -1592.533 -1592.533 6.5691862e-05 0.00020508982 -8.1291792e-05 7.3277554e-05 -1592.533 0 Loop time of 1.36572 on 1 procs for 866 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.52456843 -1592.53295019 -1592.53295019 Force two-norm initial, final = 7.10784 4.38116e-07 Force max component initial, final = 4.37142 2.35515e-07 Final line search alpha, max atom move = 1 2.35515e-07 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0289 | 1.0289 | 1.0289 | 0.0 | 75.34 Neigh | 0.16424 | 0.16424 | 0.16424 | 0.0 | 12.03 Comm | 0.051751 | 0.051751 | 0.051751 | 0.0 | 3.79 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.06 Other | | 0.1198 | | | 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: 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 = 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 : 1123523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123523 -1591.7603 -1591.7603 3290.4471 3653.7218 -2764.8404 8982.4599 -1591.7603 0 1123600 -1591.8093 -1591.8093 -348.25076 -273.60598 -90.8064 -680.33988 -1591.8093 0 1123700 -1591.8098 -1591.8098 7.6710326 22.982646 17.866687 -17.836235 -1591.8098 0 1123800 -1591.8099 -1591.8099 -8.1342366 -23.806954 6.9281607 -7.523916 -1591.8099 0 1123900 -1591.8099 -1591.8099 4.9425243 -2.8842585 14.045838 3.6659932 -1591.8099 0 1124000 -1591.8099 -1591.8099 -0.0023456161 -0.057013898 -0.15669699 0.20667404 -1591.8099 0 1124100 -1591.8099 -1591.8099 -0.092168531 -0.061394425 -0.19569124 -0.019419927 -1591.8099 0 1124200 -1591.8099 -1591.8099 -0.13568422 -0.06307066 -0.13528678 -0.2086952 -1591.8099 0 1124300 -1591.8099 -1591.8099 -0.052966945 -0.069670704 0.03734297 -0.1265731 -1591.8099 0 1124390 -1591.8099 -1591.8099 0.00095542091 -0.013917163 0.014143668 0.0026397582 -1591.8099 0 Loop time of 1.45454 on 1 procs for 867 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 = -1591.76027119 -1591.80985697 -1591.80985697 Force two-norm initial, final = 11.9994 3.27981e-05 Force max component initial, final = 10.3172 1.62532e-05 Final line search alpha, max atom move = 1 1.62532e-05 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0508 | 1.0508 | 1.0508 | 0.0 | 72.24 Neigh | 0.22289 | 0.22289 | 0.22289 | 0.0 | 15.32 Comm | 0.055716 | 0.055716 | 0.055716 | 0.0 | 3.83 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.06 Other | | 0.1242 | | | 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: 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 = 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 : 1124390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124390 -1590.625 -1590.625 5110.052 3142.2028 -2007.2714 14195.225 -1590.625 0 1124400 -1590.7142 -1590.7142 4883.9848 2779.552 7656.4627 4215.9396 -1590.7142 0 1124500 -1590.7378 -1590.7378 -252.18747 -217.48812 29.211093 -568.28538 -1590.7378 0 1124600 -1590.7388 -1590.7388 -4.219056 0.47766871 -7.5844796 -5.5503572 -1590.7388 0 1124700 -1590.7388 -1590.7388 56.91683 82.079974 41.220448 47.450068 -1590.7388 0 1124800 -1590.7389 -1590.7389 -4.9499308 -8.6648148 -2.5963426 -3.588635 -1590.7389 0 1124900 -1590.7389 -1590.7389 -0.20716782 1.4416772 -0.18810023 -1.8750805 -1590.7389 0 1125000 -1590.7389 -1590.7389 -0.0088545741 0.020890463 0.11094827 -0.15840245 -1590.7389 0 1125100 -1590.7389 -1590.7389 -5.9187052e-05 0.0001904216 -0.00065887926 0.0002908965 -1590.7389 0 1125200 -1590.7389 -1590.7389 -2.891562e-07 -3.0556159e-07 -3.1474256e-07 -2.4716447e-07 -1590.7389 0 1125287 -1590.7389 -1590.7389 6.3677986e-09 1.0073886e-08 1.2420161e-08 -3.3906512e-09 -1590.7389 0 Loop time of 1.47682 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.62497914 -1590.73885323 -1590.73885323 Force two-norm initial, final = 17.5538 3.04936e-11 Force max component initial, final = 16.3092 1.42778e-11 Final line search alpha, max atom move = 1 1.42778e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0467 | 1.0467 | 1.0467 | 0.0 | 70.88 Neigh | 0.24964 | 0.24964 | 0.24964 | 0.0 | 16.90 Comm | 0.057939 | 0.057939 | 0.057939 | 0.0 | 3.92 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.06 Other | | 0.1214 | | | 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: 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 = 253 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125287 -1589.3015 -1589.3015 6237.4567 2284.1369 -1309.2724 17737.506 -1589.3015 0 1125300 -1589.4375 -1589.4375 920.25317 736.58912 947.37522 1076.7952 -1589.4375 0 1125400 -1589.4672 -1589.4672 -107.77491 1044.6354 -1218.8116 -149.1486 -1589.4672 0 1125500 -1589.4691 -1589.4691 -4.4215365 -8.692699 -7.2897978 2.7178872 -1589.4691 0 1125600 -1589.4692 -1589.4692 -0.083456798 0.27288639 -8.7870554 8.2637987 -1589.4692 0 1125700 -1589.4692 -1589.4692 -1.3528417 -0.34725539 -2.1060271 -1.6052425 -1589.4692 0 1125800 -1589.4692 -1589.4692 -0.73066179 -0.35569508 -0.95038984 -0.88590045 -1589.4692 0 1125900 -1589.4692 -1589.4692 -0.020582397 -0.02271908 -0.022936302 -0.01609181 -1589.4692 0 1125922 -1589.4692 -1589.4692 -0.024167923 -0.041061932 -0.013918476 -0.017523363 -1589.4692 0 Loop time of 1.13587 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.30150024 -1589.4691529 -1589.4691529 Force two-norm initial, final = 21.4681 5.88245e-05 Force max component initial, final = 20.3882 4.72286e-05 Final line search alpha, max atom move = 1 4.72286e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77499 | 0.77499 | 0.77499 | 0.0 | 68.23 Neigh | 0.22092 | 0.22092 | 0.22092 | 0.0 | 19.45 Comm | 0.045793 | 0.045793 | 0.045793 | 0.0 | 4.03 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.06 Other | | 0.09333 | | | 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 216 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125922 -1587.9534 -1587.9534 6605.2527 1417.0485 -780.88264 19179.592 -1587.9534 0 1126000 -1588.1417 -1588.1417 -646.68078 -699.23976 -591.94782 -648.85477 -1588.1417 0 1126100 -1588.1437 -1588.1437 16.396532 101.2089 -33.85899 -18.160317 -1588.1437 0 1126200 -1588.1438 -1588.1438 -9.9505714 -25.590564 19.047771 -23.308921 -1588.1438 0 1126300 -1588.1438 -1588.1438 -0.32301281 -1.2346146 0.14426593 0.12131022 -1588.1438 0 1126400 -1588.1438 -1588.1438 0.10913426 0.1671538 -0.14528033 0.30552931 -1588.1438 0 1126500 -1588.1438 -1588.1438 -0.21704691 -0.20743427 -0.42191506 -0.021791389 -1588.1438 0 1126600 -1588.1438 -1588.1438 0.066340999 -0.011285796 0.14033188 0.069976913 -1588.1438 0 1126700 -1588.1438 -1588.1438 0.013276924 0.017965116 0.011523424 0.010342233 -1588.1438 0 1126800 -1588.1438 -1588.1438 -0.00035823744 -0.0010000448 0.00030617077 -0.00038083833 -1588.1438 0 1126877 -1588.1438 -1588.1438 1.0132241e-06 1.3862611e-06 3.8357969e-06 -2.1823856e-06 -1588.1438 0 Loop time of 1.87976 on 1 procs for 955 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 = -1587.95339704 -1588.1437956 -1588.1437956 Force two-norm initial, final = 23.0503 1.12716e-08 Force max component initial, final = 22.0581 4.4141e-09 Final line search alpha, max atom move = 1 4.4141e-09 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3583 | 1.3583 | 1.3583 | 0.0 | 72.26 Neigh | 0.29291 | 0.29291 | 0.29291 | 0.0 | 15.58 Comm | 0.066711 | 0.066711 | 0.066711 | 0.0 | 3.55 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.05 Other | | 0.1606 | | | 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: 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 = 283 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126877 -1586.6805 -1586.6805 6389.4112 489.7477 -410.5604 19089.046 -1586.6805 0 1126900 -1586.846 -1586.846 -197.21709 91.809529 -423.4105 -260.05029 -1586.846 0 1127000 -1586.8648 -1586.8648 -17.107754 -28.117905 11.991016 -35.196375 -1586.8648 0 1127100 -1586.8652 -1586.8652 -42.652631 -60.666037 -4.4883571 -62.803497 -1586.8652 0 1127200 -1586.8652 -1586.8652 1.4410785 0.37792939 7.4023417 -3.4570354 -1586.8652 0 1127300 -1586.8652 -1586.8652 6.8561431 18.481173 3.1830319 -1.095775 -1586.8652 0 1127400 -1586.8652 -1586.8652 -0.04908835 0.31383109 -0.51942065 0.058324502 -1586.8652 0 1127500 -1586.8652 -1586.8652 -0.2281562 -0.4124192 -0.031724646 -0.24032475 -1586.8652 0 1127525 -1586.8652 -1586.8652 -0.021004301 0.031478534 0.0049745612 -0.099466 -1586.8652 0 Loop time of 1.13984 on 1 procs for 648 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1586.68046125 -1586.86519747 -1586.86519747 Force two-norm initial, final = 22.8646 0.000155864 Force max component initial, final = 21.9675 0.000114457 Final line search alpha, max atom move = 1 0.000114457 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77627 | 0.77627 | 0.77627 | 0.0 | 68.10 Neigh | 0.22493 | 0.22493 | 0.22493 | 0.0 | 19.73 Comm | 0.045836 | 0.045836 | 0.045836 | 0.0 | 4.02 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.05 Other | | 0.09199 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1127525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127525 -1585.5303 -1585.5303 5927.9494 1.2600712 -180.03275 17962.621 -1585.5303 0 1127600 -1585.6903 -1585.6903 73.750742 -174.17914 109.49672 285.93465 -1585.6903 0 1127700 -1585.692 -1585.692 -26.9804 -15.594704 -10.45381 -54.892685 -1585.692 0 1127800 -1585.6921 -1585.6921 -14.217336 -11.878017 -13.746669 -17.027322 -1585.6921 0 1127900 -1585.6921 -1585.6921 -0.37344024 1.3583954 -6.2481627 3.7694466 -1585.6921 0 1128000 -1585.6921 -1585.6921 0.43734678 0.39061765 0.60333274 0.31808996 -1585.6921 0 1128100 -1585.6921 -1585.6921 0.054742138 0.20230598 0.26783733 -0.3059169 -1585.6921 0 1128200 -1585.6921 -1585.6921 -0.11940321 -0.171721 -0.10120553 -0.085283096 -1585.6921 0 1128300 -1585.6921 -1585.6921 -0.00021446169 0.000303926 0.00094468513 -0.0018919962 -1585.6921 0 1128400 -1585.6921 -1585.6921 -1.7568301e-06 1.4011726e-05 -2.2157621e-05 2.8754046e-06 -1585.6921 0 1128500 -1585.6921 -1585.6921 1.3470627e-07 1.8204902e-07 3.5724534e-07 -1.3517554e-07 -1585.6921 0 1128579 -1585.6921 -1585.6921 -1.6719346e-08 -3.0446331e-08 -1.9656655e-08 -5.5051823e-11 -1585.6921 0 Loop time of 1.69699 on 1 procs for 1054 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1585.53032609 -1585.69206998 -1585.69206998 Force two-norm initial, final = 21.4938 5.26587e-11 Force max component initial, final = 20.6842 3.50842e-11 Final line search alpha, max atom move = 1 3.50842e-11 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2468 | 1.2468 | 1.2468 | 0.0 | 73.47 Neigh | 0.2353 | 0.2353 | 0.2353 | 0.0 | 13.87 Comm | 0.065476 | 0.065476 | 0.065476 | 0.0 | 3.86 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.06 Other | | 0.1482 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 232 Dangerous builds = 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 : 1128579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128579 -1584.519 -1584.519 5313.2738 -327.8711 -48.664253 16316.357 -1584.519 0 1128600 -1584.6395 -1584.6395 -347.93765 -247.59403 -2524.3311 1728.1122 -1584.6395 0 1128700 -1584.6514 -1584.6514 -66.801925 -143.47484 72.576329 -129.50726 -1584.6514 0 1128800 -1584.6517 -1584.6517 11.205958 26.7703 -7.3031006 14.150676 -1584.6517 0 1128900 -1584.6518 -1584.6518 -10.961054 -18.094815 -7.9699639 -6.8183823 -1584.6518 0 1129000 -1584.6518 -1584.6518 -1.8353775 -2.3794161 0.63178544 -3.7585017 -1584.6518 0 1129100 -1584.6518 -1584.6518 -0.86593702 -0.30844028 -1.660413 -0.6289578 -1584.6518 0 1129200 -1584.6518 -1584.6518 -0.23669206 -0.45369124 -0.032417004 -0.22396793 -1584.6518 0 1129300 -1584.6518 -1584.6518 0.031830528 0.11357402 -0.21341197 0.19532953 -1584.6518 0 1129332 -1584.6518 -1584.6518 0.029438952 0.021286353 0.035901038 0.031129464 -1584.6518 0 Loop time of 1.34266 on 1 procs for 753 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1584.51897935 -1584.65177442 -1584.65177442 Force two-norm initial, final = 19.5121 6.77251e-05 Force max component initial, final = 18.7999 4.13865e-05 Final line search alpha, max atom move = 1 4.13865e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89914 | 0.89914 | 0.89914 | 0.0 | 66.97 Neigh | 0.27953 | 0.27953 | 0.27953 | 0.0 | 20.82 Comm | 0.054595 | 0.054595 | 0.054595 | 0.0 | 4.07 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.05 Other | | 0.1085 | | | 8.08 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: 59519 ave 59519 max 59519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59519 Ave neighs/atom = 513.095 Neighbor list builds = 276 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129332 -1584.7696 -1584.7696 -540.16198 -126.29794 194.65975 -1688.8478 -1584.7696 0 1129400 -1584.7712 -1584.7712 -89.800607 -55.547574 56.35608 -270.21033 -1584.7712 0 1129500 -1584.7713 -1584.7713 -7.8680841 -5.3077664 -0.11289703 -18.183589 -1584.7713 0 1129600 -1584.7713 -1584.7713 -0.26064599 -1.5463386 -3.8734682 4.6378688 -1584.7713 0 1129700 -1584.7713 -1584.7713 0.48207653 0.82064332 1.8816174 -1.2560311 -1584.7713 0 1129800 -1584.7713 -1584.7713 0.003282693 0.004498739 0.011019009 -0.0056696695 -1584.7713 0 1129812 -1584.7713 -1584.7713 -0.0012817188 -0.0046633354 0.01943717 -0.018618991 -1584.7713 0 Loop time of 0.817005 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1584.76959026 -1584.7712536 -1584.7712536 Force two-norm initial, final = 2.03626 3.22142e-05 Force max component initial, final = 1.94702 2.24068e-05 Final line search alpha, max atom move = 1 2.24068e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58526 | 0.58526 | 0.58526 | 0.0 | 71.63 Neigh | 0.12952 | 0.12952 | 0.12952 | 0.0 | 15.85 Comm | 0.031953 | 0.031953 | 0.031953 | 0.0 | 3.91 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.06 Other | | 0.06968 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59527 ave 59527 max 59527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59527 Ave neighs/atom = 513.164 Neighbor list builds = 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 : 1129812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129812 -1583.771 -1583.771 4589.5544 -562.97702 28.568665 14303.071 -1583.771 0 1129900 -1583.8724 -1583.8724 -125.33063 -235.68589 -21.027592 -119.27841 -1583.8724 0 1130000 -1583.873 -1583.873 -15.487054 -19.351999 -19.125357 -7.9838061 -1583.873 0 1130100 -1583.873 -1583.873 4.1043432 4.1046116 7.9197199 0.28869798 -1583.873 0 1130200 -1583.873 -1583.873 2.9880383 0.99729252 4.6238453 3.342977 -1583.873 0 1130300 -1583.873 -1583.873 -0.40778443 -0.44728367 -0.35805459 -0.41801503 -1583.873 0 1130400 -1583.873 -1583.873 -0.0016715706 -0.0010332805 -0.0024095626 -0.0015718687 -1583.873 0 1130441 -1583.873 -1583.873 4.8137629e-06 0.0007275442 -0.000301904 -0.00041119891 -1583.873 0 Loop time of 1.14141 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1583.77095576 -1583.87304039 -1583.87304039 Force two-norm initial, final = 17.1041 1.05892e-06 Force max component initial, final = 16.4884 8.39186e-07 Final line search alpha, max atom move = 1 8.39186e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7556 | 0.7556 | 0.7556 | 0.0 | 66.20 Neigh | 0.24856 | 0.24856 | 0.24856 | 0.0 | 21.78 Comm | 0.046505 | 0.046505 | 0.046505 | 0.0 | 4.07 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.05 Other | | 0.09 | | | 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: 59460 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59460 Ave neighs/atom = 512.586 Neighbor list builds = 248 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130441 -1583.0386 -1583.0386 3858.8012 -691.22162 78.256104 12189.369 -1583.0386 0 1130500 -1583.1107 -1583.1107 -79.529645 138.14251 6.7846949 -383.51613 -1583.1107 0 1130600 -1583.1135 -1583.1135 -66.298089 8.6102663 -55.758801 -151.74573 -1583.1135 0 1130700 -1583.1136 -1583.1136 4.2988343 -5.7050766 11.067524 7.5340559 -1583.1136 0 1130800 -1583.1136 -1583.1136 -12.547538 3.7660095 -21.984511 -19.424112 -1583.1136 0 1130900 -1583.1136 -1583.1136 -0.75235428 -0.81543576 -1.4426463 0.0010192477 -1583.1136 0 1131000 -1583.1136 -1583.1136 -0.0070868561 0.031937846 -0.11478406 0.061585646 -1583.1136 0 1131054 -1583.1136 -1583.1136 0.0092092905 0.011646632 0.013042378 0.0029388608 -1583.1136 0 Loop time of 1.05809 on 1 procs for 613 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1583.03861069 -1583.11362552 -1583.11362552 Force two-norm initial, final = 14.5856 3.33184e-05 Force max component initial, final = 14.0589 1.50487e-05 Final line search alpha, max atom move = 1 1.50487e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71801 | 0.71801 | 0.71801 | 0.0 | 67.86 Neigh | 0.21365 | 0.21365 | 0.21365 | 0.0 | 20.19 Comm | 0.042638 | 0.042638 | 0.042638 | 0.0 | 4.03 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.05 Other | | 0.08311 | | | 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: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 216 Dangerous builds = 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 : 1131054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131054 -1582.4361 -1582.4361 3125.2547 -742.37595 37.490851 10080.649 -1582.4361 0 1131100 -1582.4858 -1582.4858 -66.604463 -591.0908 486.34378 -95.066362 -1582.4858 0 1131200 -1582.488 -1582.488 65.886147 49.825192 -40.188107 188.02135 -1582.488 0 1131300 -1582.4881 -1582.4881 2.4246364 1.3974699 8.568256 -2.6918166 -1582.4881 0 1131400 -1582.4881 -1582.4881 -0.35457484 -0.12689311 -0.78756331 -0.14926809 -1582.4881 0 1131500 -1582.4881 -1582.4881 -0.22365504 -0.70484146 0.15727764 -0.12340132 -1582.4881 0 1131600 -1582.4881 -1582.4881 0.08297077 0.071194737 0.051577186 0.12614039 -1582.4881 0 1131700 -1582.4881 -1582.4881 5.8414674e-05 5.3589706e-05 5.8812546e-05 6.284177e-05 -1582.4881 0 1131800 -1582.4881 -1582.4881 -1.2914251e-07 -1.5358852e-06 1.3542128e-06 -2.0575518e-07 -1582.4881 0 1131900 -1582.4881 -1582.4881 1.9527729e-07 3.9704209e-08 3.44688e-07 2.0143967e-07 -1582.4881 0 1132000 -1582.4881 -1582.4881 7.4099674e-09 7.0567441e-08 -9.7798235e-09 -3.8557715e-08 -1582.4881 0 1132016 -1582.4881 -1582.4881 -1.8448203e-08 4.3055036e-08 -2.3032081e-08 -7.5367565e-08 -1582.4881 0 Loop time of 1.63997 on 1 procs for 962 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 = -1582.43606152 -1582.48809011 -1582.48809011 Force two-norm initial, final = 12.0728 1.09916e-10 Force max component initial, final = 11.6319 8.69657e-11 Final line search alpha, max atom move = 1 8.69657e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1965 | 1.1965 | 1.1965 | 0.0 | 72.96 Neigh | 0.22885 | 0.22885 | 0.22885 | 0.0 | 13.95 Comm | 0.061976 | 0.061976 | 0.061976 | 0.0 | 3.78 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.05 Other | | 0.1515 | | | 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: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 238 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132016 -1581.9566 -1581.9566 2478.9128 -656.68581 45.225181 8048.1991 -1581.9566 0 1132100 -1581.9896 -1581.9896 451.66365 271.39411 700.70347 382.89337 -1581.9896 0 1132200 -1581.9902 -1581.9902 17.256366 29.069969 11.748854 10.950277 -1581.9902 0 1132300 -1581.9902 -1581.9902 -2.5392745 -2.8249622 -3.9570931 -0.83576827 -1581.9902 0 1132400 -1581.9902 -1581.9902 1.3294491 1.3197563 1.6305516 1.0380396 -1581.9902 0 1132500 -1581.9902 -1581.9902 -0.045237392 0.39044911 -0.079949809 -0.44621148 -1581.9902 0 1132600 -1581.9902 -1581.9902 1.6898049 1.7820074 1.4358867 1.8515205 -1581.9902 0 1132679 -1581.9902 -1581.9902 -0.12145758 -0.041612668 -0.11501802 -0.20774204 -1581.9902 0 Loop time of 1.46736 on 1 procs for 663 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 = -1581.95662596 -1581.99019893 -1581.99019893 Force two-norm initial, final = 9.64239 0.000338536 Force max component initial, final = 9.29019 0.000239801 Final line search alpha, max atom move = 1 0.000239801 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0153 | 1.0153 | 1.0153 | 0.0 | 69.19 Neigh | 0.22809 | 0.22809 | 0.22809 | 0.0 | 15.54 Comm | 0.071971 | 0.071971 | 0.071971 | 0.0 | 4.90 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.05 Other | | 0.1511 | | | 10.30 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 1132679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132679 -1581.5941 -1581.5941 1855.7138 -549.56714 57.422554 6059.2861 -1581.5941 0 1132700 -1581.6112 -1581.6112 26.683415 846.21607 -1153.2037 387.03787 -1581.6112 0 1132800 -1581.6134 -1581.6134 19.052451 -221.02647 92.09252 186.0913 -1581.6134 0 1132900 -1581.6135 -1581.6135 -3.7818211 -1.6485658 -40.104096 30.407198 -1581.6135 0 1133000 -1581.6135 -1581.6135 -0.90758583 -4.1943761 0.56886716 0.90275147 -1581.6135 0 1133100 -1581.6135 -1581.6135 0.1331864 -0.0087391349 0.40610421 0.0021941393 -1581.6135 0 1133200 -1581.6135 -1581.6135 -0.026483056 -0.1751591 0.02002169 0.075688238 -1581.6135 0 1133300 -1581.6135 -1581.6135 -0.008592891 -0.0075338536 -0.032979352 0.014734533 -1581.6135 0 1133400 -1581.6135 -1581.6135 -0.00046989669 -0.00038217409 -0.00055276443 -0.00047475156 -1581.6135 0 1133473 -1581.6135 -1581.6135 -1.5224625e-07 -4.0589065e-07 1.7715385e-07 -2.2800194e-07 -1581.6135 0 Loop time of 1.56002 on 1 procs for 794 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 = -1581.59407399 -1581.61350963 -1581.61350963 Force two-norm initial, final = 7.26582 1.40728e-09 Force max component initial, final = 6.99648 4.6879e-10 Final line search alpha, max atom move = 1 4.6879e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1158 | 1.1158 | 1.1158 | 0.0 | 71.52 Neigh | 0.25333 | 0.25333 | 0.25333 | 0.0 | 16.24 Comm | 0.05627 | 0.05627 | 0.05627 | 0.0 | 3.61 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.06 Other | | 0.1335 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 1133473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133473 -1581.3432 -1581.3432 1276.0364 -392.30002 21.034715 4199.3746 -1581.3432 0 1133500 -1581.3518 -1581.3518 -226.65016 -208.2429 259.22253 -730.93011 -1581.3518 0 1133600 -1581.3526 -1581.3526 90.120458 58.342168 122.03542 89.983786 -1581.3526 0 1133700 -1581.3526 -1581.3526 -31.603349 -27.546382 -51.177086 -16.086579 -1581.3526 0 1133800 -1581.3526 -1581.3526 0.30720591 1.5260763 -0.84072358 0.23626502 -1581.3526 0 1133900 -1581.3526 -1581.3526 1.3419935 -2.7992745 4.7228241 2.1024307 -1581.3526 0 1133980 -1581.3526 -1581.3526 -0.034751507 -0.098040493 0.033517993 -0.039732021 -1581.3526 0 Loop time of 1.01168 on 1 procs for 507 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 = -1581.34319257 -1581.3526059 -1581.3526059 Force two-norm initial, final = 5.03449 0.000146136 Force max component initial, final = 4.85003 0.000113251 Final line search alpha, max atom move = 1 0.000113251 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71108 | 0.71108 | 0.71108 | 0.0 | 70.29 Neigh | 0.17051 | 0.17051 | 0.17051 | 0.0 | 16.85 Comm | 0.039551 | 0.039551 | 0.039551 | 0.0 | 3.91 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.06 Other | | 0.08982 | | | 8.88 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: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 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 : 1133980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133980 -1581.2006 -1581.2006 745.38475 -227.56204 71.674394 2392.0419 -1581.2006 0 1134000 -1581.2033 -1581.2033 -14.981808 -220.75549 92.270386 83.539684 -1581.2033 0 1134100 -1581.2036 -1581.2036 19.857809 65.309846 -38.02316 32.286739 -1581.2036 0 1134200 -1581.2037 -1581.2037 -0.28059264 -0.333297 -0.64552601 0.1370451 -1581.2037 0 1134300 -1581.2037 -1581.2037 -0.21443358 -0.66958189 1.1036664 -1.0773853 -1581.2037 0 1134400 -1581.2037 -1581.2037 -0.079576448 -0.61713445 1.1502699 -0.77186476 -1581.2037 0 1134500 -1581.2037 -1581.2037 0.0031785698 0.0027409889 0.002835904 0.0039588163 -1581.2037 0 1134600 -1581.2037 -1581.2037 0.00011231197 5.4330845e-05 6.9437575e-05 0.0002131675 -1581.2037 0 1134700 -1581.2037 -1581.2037 2.8091515e-07 1.8820592e-06 8.6047436e-07 -1.8997881e-06 -1581.2037 0 1134800 -1581.2037 -1581.2037 3.2646339e-08 2.2418663e-07 3.5951674e-07 -4.8576435e-07 -1581.2037 0 1134823 -1581.2037 -1581.2037 3.4004594e-08 8.2359057e-08 -1.0179433e-07 1.2144906e-07 -1581.2037 0 Loop time of 2.04019 on 1 procs for 843 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 = -1581.20056934 -1581.2036645 -1581.2036645 Force two-norm initial, final = 2.86858 3.65654e-10 Force max component initial, final = 2.76312 1.4029e-10 Final line search alpha, max atom move = 1 1.4029e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5579 | 1.5579 | 1.5579 | 0.0 | 76.36 Neigh | 0.24267 | 0.24267 | 0.24267 | 0.0 | 11.89 Comm | 0.067812 | 0.067812 | 0.067812 | 0.0 | 3.32 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.05 Other | | 0.1707 | | | 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: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 156 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 : 1134823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134823 -1581.1646 -1581.1646 235.65663 49.074424 2.3036113 655.59186 -1581.1646 0 1134900 -1581.1648 -1581.1648 -3.6552287 -5.0235403 -0.42746807 -5.5146777 -1581.1648 0 1135000 -1581.1648 -1581.1648 0.37209094 0.32143582 0.40374375 0.39109326 -1581.1648 0 1135100 -1581.1648 -1581.1648 -0.23071614 -0.72110147 0.37590736 -0.3469543 -1581.1648 0 1135200 -1581.1648 -1581.1648 -0.018597528 0.14256876 -0.32262448 0.12426314 -1581.1648 0 1135291 -1581.1648 -1581.1648 -0.026270164 -0.035025702 -0.014334857 -0.029449932 -1581.1648 0 Loop time of 0.868984 on 1 procs for 468 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.16457946 -1581.16480649 -1581.16480649 Force two-norm initial, final = 0.782947 6.32546e-05 Force max component initial, final = 0.757369 4.04643e-05 Final line search alpha, max atom move = 1 4.04643e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64581 | 0.64581 | 0.64581 | 0.0 | 74.32 Neigh | 0.10653 | 0.10653 | 0.10653 | 0.0 | 12.26 Comm | 0.033012 | 0.033012 | 0.033012 | 0.0 | 3.80 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.01 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.06 Other | | 0.08298 | | | 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: 59391 ave 59391 max 59391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59391 Ave neighs/atom = 511.991 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 : 1135291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135291 -1581.2341 -1581.2341 -301.68854 118.09544 15.564721 -1038.7258 -1581.2341 0 1135300 -1581.2346 -1581.2346 -268.45521 -459.11735 -224.15937 -122.0889 -1581.2346 0 1135400 -1581.2348 -1581.2348 -3.1920027 8.9553221 -20.879957 2.3486273 -1581.2348 0 1135500 -1581.2348 -1581.2348 -0.69521406 -2.6881092 2.6269612 -2.0244942 -1581.2348 0 1135600 -1581.2348 -1581.2348 0.1693399 0.027198246 0.30415143 0.17667003 -1581.2348 0 1135700 -1581.2348 -1581.2348 0.061861367 0.095046637 0.034551808 0.055985658 -1581.2348 0 1135718 -1581.2348 -1581.2348 0.016216864 -0.01321415 -0.0099143901 0.071779131 -1581.2348 0 Loop time of 1.11453 on 1 procs for 427 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 = -1581.2341477 -1581.23478909 -1581.23478909 Force two-norm initial, final = 1.25076 0.000115852 Force max component initial, final = 1.20002 8.29249e-05 Final line search alpha, max atom move = 1 8.29249e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81145 | 0.81145 | 0.81145 | 0.0 | 72.81 Neigh | 0.16629 | 0.16629 | 0.16629 | 0.0 | 14.92 Comm | 0.044814 | 0.044814 | 0.044814 | 0.0 | 4.02 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.05 Other | | 0.09134 | | | 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: 59431 ave 59431 max 59431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59431 Ave neighs/atom = 512.336 Neighbor list builds = 122 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 : 1135718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135718 -1581.41 -1581.41 -850.04708 242.92542 -32.471752 -2760.5949 -1581.41 0 1135800 -1581.4143 -1581.4143 -76.211795 -361.30195 -33.3446 166.01116 -1581.4143 0 1135900 -1581.4143 -1581.4143 1.5150799 -14.141758 15.283894 3.4031041 -1581.4143 0 1136000 -1581.4144 -1581.4144 1.0318303 1.8324441 1.7296463 -0.46659941 -1581.4144 0 1136100 -1581.4144 -1581.4144 -0.45975695 -0.75406598 0.80182366 -1.4270285 -1581.4144 0 1136200 -1581.4144 -1581.4144 0.069206821 0.1058781 0.075513714 0.026228644 -1581.4144 0 1136300 -1581.4144 -1581.4144 0.053241574 0.092953986 0.02376142 0.043009316 -1581.4144 0 1136400 -1581.4144 -1581.4144 0.12793159 0.0067378741 0.13155164 0.24550525 -1581.4144 0 1136500 -1581.4144 -1581.4144 0.019648813 -0.0014105616 0.0081399855 0.052217014 -1581.4144 0 1136600 -1581.4144 -1581.4144 2.8337437e-05 7.1407982e-05 1.6971834e-05 -3.3675062e-06 -1581.4144 0 1136700 -1581.4144 -1581.4144 4.2949e-07 5.3039223e-07 -6.8255548e-08 8.2633333e-07 -1581.4144 0 1136800 -1581.4144 -1581.4144 -7.9457107e-09 -7.9045355e-08 1.0067394e-07 -4.546572e-08 -1581.4144 0 1136820 -1581.4144 -1581.4144 3.1569019e-08 6.0077554e-09 -9.000253e-09 9.7699555e-08 -1581.4144 0 Loop time of 2.10985 on 1 procs for 1102 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 = -1581.40999662 -1581.41435041 -1581.41435041 Force two-norm initial, final = 3.30725 1.17525e-10 Force max component initial, final = 3.18912 1.12865e-10 Final line search alpha, max atom move = 1 1.12865e-10 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.671 | 1.671 | 1.671 | 0.0 | 79.20 Neigh | 0.18037 | 0.18037 | 0.18037 | 0.0 | 8.55 Comm | 0.071646 | 0.071646 | 0.071646 | 0.0 | 3.40 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0012007 | 0.0012007 | 0.0012007 | 0.0 | 0.06 Other | | 0.1853 | | | 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: 59360 ave 59360 max 59360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59360 Ave neighs/atom = 511.724 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 : 1136820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136820 -1581.6949 -1581.6949 -1393.1753 321.23621 -82.234344 -4418.5279 -1581.6949 0 1136900 -1581.7061 -1581.7061 -15.265012 -85.749189 29.246903 10.707251 -1581.7061 0 1137000 -1581.7062 -1581.7062 2.0001662 -36.657302 37.66875 4.9890499 -1581.7062 0 1137100 -1581.7062 -1581.7062 -1.8285388 -2.4344782 -1.6268827 -1.4242556 -1581.7062 0 1137199 -1581.7062 -1581.7062 0.12624864 0.22668048 0.061032801 0.091032638 -1581.7062 0 Loop time of 0.793346 on 1 procs for 379 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.69485376 -1581.70619762 -1581.70619762 Force two-norm initial, final = 5.28751 0.000311903 Force max component initial, final = 5.10383 0.000261785 Final line search alpha, max atom move = 1 0.000261785 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51429 | 0.51429 | 0.51429 | 0.0 | 64.83 Neigh | 0.18076 | 0.18076 | 0.18076 | 0.0 | 22.78 Comm | 0.032278 | 0.032278 | 0.032278 | 0.0 | 4.07 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.05 Other | | 0.06553 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59360 ave 59360 max 59360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59360 Ave neighs/atom = 511.724 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 : 1137199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137199 -1582.0936 -1582.0936 -1813.7138 536.47284 -25.314127 -5952.3002 -1582.0936 0 1137200 -1582.0946 -1582.0946 892.93412 1365.0246 1156.2521 157.52565 -1582.0946 0 1137300 -1582.1146 -1582.1146 142.75261 -232.14156 371.63078 288.76859 -1582.1146 0 1137400 -1582.1149 -1582.1149 7.6876847 11.210835 14.699424 -2.8472045 -1582.1149 0 1137500 -1582.1149 -1582.1149 -0.71209798 -1.349164 -0.091655372 -0.69547456 -1582.1149 0 Loop time of 0.687787 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 = -1582.09356909 -1582.11492306 -1582.11492306 Force two-norm initial, final = 7.13736 0.00189344 Force max component initial, final = 6.87418 0.00155769 Final line search alpha, max atom move = 1 0.00155769 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40883 | 0.40883 | 0.40883 | 0.0 | 59.44 Neigh | 0.19626 | 0.19626 | 0.19626 | 0.0 | 28.54 Comm | 0.02948 | 0.02948 | 0.02948 | 0.0 | 4.29 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.05 Other | | 0.05282 | | | 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: 59360 ave 59360 max 59360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59360 Ave neighs/atom = 511.724 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 : 1137500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137500 -1582.6115 -1582.6115 -2392.9347 525.49884 -89.96404 -7614.339 -1582.6115 0 1137600 -1582.6463 -1582.6463 -58.619243 -83.672353 -12.004543 -80.180835 -1582.6463 0 1137700 -1582.6468 -1582.6468 -23.574615 -44.209375 -15.088323 -11.426146 -1582.6468 0 1137800 -1582.6468 -1582.6468 3.7181958 -9.1124555 16.923931 3.3431118 -1582.6468 0 1137900 -1582.6468 -1582.6468 2.5543813 9.8652088 2.7757249 -4.9777898 -1582.6468 0 1138000 -1582.6468 -1582.6468 -0.034500362 -0.41330011 0.01377786 0.29602116 -1582.6468 0 1138100 -1582.6468 -1582.6468 -0.0016227046 0.00050368339 -0.00051319598 -0.0048586013 -1582.6468 0 1138200 -1582.6468 -1582.6468 -1.8547277e-05 -8.7202156e-05 -0.00032532473 0.00035688506 -1582.6468 0 1138300 -1582.6468 -1582.6468 -4.4049486e-09 -6.3947861e-07 1.9960527e-07 4.2665849e-07 -1582.6468 0 1138348 -1582.6468 -1582.6468 2.9769658e-08 6.6562035e-08 1.4765252e-09 2.1270414e-08 -1582.6468 0 Loop time of 1.87569 on 1 procs for 848 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 = -1582.61154342 -1582.64676898 -1582.64676898 Force two-norm initial, final = 9.11227 1.02838e-10 Force max component initial, final = 8.79142 7.68243e-11 Final line search alpha, max atom move = 1 7.68243e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3914 | 1.3914 | 1.3914 | 0.0 | 74.18 Neigh | 0.23215 | 0.23215 | 0.23215 | 0.0 | 12.38 Comm | 0.071899 | 0.071899 | 0.071899 | 0.0 | 3.83 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.0013502 | 0.0013502 | 0.0013502 | 0.0 | 0.07 Other | | 0.1786 | | | 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: 59376 ave 59376 max 59376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59376 Ave neighs/atom = 511.862 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 : 1138348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138348 -1583.2553 -1583.2553 -2917.3567 563.98104 -123.79528 -9192.2558 -1583.2553 0 1138400 -1583.3052 -1583.3052 88.667548 -658.79094 284.57289 640.22069 -1583.3052 0 1138500 -1583.3076 -1583.3076 -11.641648 -127.21612 78.575818 13.715354 -1583.3076 0 1138600 -1583.3077 -1583.3077 1.1691883 -3.6794306 -0.64203568 7.8290312 -1583.3077 0 1138700 -1583.3077 -1583.3077 -3.2656331 9.3600215 -7.3578574 -11.799063 -1583.3077 0 1138800 -1583.3077 -1583.3077 -7.2844503 3.6870304 -13.116855 -12.423526 -1583.3077 0 1138900 -1583.3077 -1583.3077 -0.052528986 -0.57729373 -0.32322564 0.74293241 -1583.3077 0 1139000 -1583.3077 -1583.3077 -0.031695705 -0.023550078 -0.039143235 -0.032393801 -1583.3077 0 1139100 -1583.3077 -1583.3077 3.0458244e-05 -0.00050096129 -0.00038160775 0.00097394377 -1583.3077 0 1139200 -1583.3077 -1583.3077 9.5073343e-08 2.0159261e-07 1.6280414e-07 -7.917672e-08 -1583.3077 0 1139265 -1583.3077 -1583.3077 -2.2792445e-08 1.7604803e-08 1.4372457e-08 -1.003546e-07 -1583.3077 0 Loop time of 2.17245 on 1 procs for 917 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 = -1583.25527477 -1583.30770125 -1583.30770125 Force two-norm initial, final = 10.997 1.25972e-10 Force max component initial, final = 10.6098 1.1583e-10 Final line search alpha, max atom move = 1 1.1583e-10 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4869 | 1.4869 | 1.4869 | 0.0 | 68.45 Neigh | 0.38016 | 0.38016 | 0.38016 | 0.0 | 17.50 Comm | 0.10495 | 0.10495 | 0.10495 | 0.0 | 4.83 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.05 Other | | 0.1991 | | | 9.16 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: 59392 ave 59392 max 59392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59392 Ave neighs/atom = 512 Neighbor list builds = 292 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139265 -1584.0312 -1584.0312 -3408.7407 537.7367 -68.381089 -10695.578 -1584.0312 0 1139300 -1584.0974 -1584.0974 -29.160236 -337.15816 221.44856 28.228894 -1584.0974 0 1139400 -1584.1038 -1584.1038 -283.68864 -182.42653 -443.56845 -225.07094 -1584.1038 0 1139500 -1584.1039 -1584.1039 -10.681339 6.596914 -23.560998 -15.079933 -1584.1039 0 1139600 -1584.1039 -1584.1039 0.16880475 0.075556855 -0.085672694 0.5165301 -1584.1039 0 1139700 -1584.1039 -1584.1039 -1.123712 -1.4535845 -0.48022366 -1.4373279 -1584.1039 0 1139800 -1584.1039 -1584.1039 0.13693355 0.64336787 -0.72057509 0.48800785 -1584.1039 0 1139900 -1584.1039 -1584.1039 0.08068967 -0.30422232 0.34205898 0.20423235 -1584.1039 0 1140000 -1584.1039 -1584.1039 -0.00066969618 0.0046915078 0.015439141 -0.022139738 -1584.1039 0 1140100 -1584.1039 -1584.1039 -0.0026138024 -0.0057725226 -0.00012871491 -0.0019401697 -1584.1039 0 1140158 -1584.1039 -1584.1039 -3.0099295e-05 -3.2274004e-05 -2.9625194e-05 -2.8398688e-05 -1584.1039 0 Loop time of 1.91252 on 1 procs for 893 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 = -1584.03118512 -1584.10391863 -1584.10391863 Force two-norm initial, final = 12.7916 6.9826e-08 Force max component initial, final = 12.34 3.72169e-08 Final line search alpha, max atom move = 1 3.72169e-08 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3786 | 1.3786 | 1.3786 | 0.0 | 72.08 Neigh | 0.28759 | 0.28759 | 0.28759 | 0.0 | 15.04 Comm | 0.072792 | 0.072792 | 0.072792 | 0.0 | 3.81 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.05 Other | | 0.1723 | | | 9.01 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: 59416 ave 59416 max 59416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59416 Ave neighs/atom = 512.207 Neighbor list builds = 225 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140158 -1584.9435 -1584.9435 -3877.246 474.56395 -0.032602242 -12106.269 -1584.9435 0 1140200 -1585.0348 -1585.0348 -1330.2122 -2299.7805 -1562.8429 -128.01298 -1585.0348 0 1140300 -1585.039 -1585.039 1.9891275 11.418874 79.696254 -85.147745 -1585.039 0 1140400 -1585.0391 -1585.0391 0.35451317 4.1230493 -3.8011432 0.74163342 -1585.0391 0 1140500 -1585.0391 -1585.0391 -1.7279146 -2.3491712 -2.267713 -0.56685953 -1585.0391 0 1140600 -1585.0391 -1585.0391 0.30001695 0.36475097 -0.048507791 0.58380768 -1585.0391 0 1140700 -1585.0391 -1585.0391 0.035699373 0.046596034 -0.070330867 0.13083295 -1585.0391 0 1140800 -1585.0391 -1585.0391 -0.24861922 -0.39032633 -0.044710238 -0.31082109 -1585.0391 0 1140900 -1585.0391 -1585.0391 -0.0052632866 -0.001091471 0.0095945172 -0.024292906 -1585.0391 0 1141000 -1585.0391 -1585.0391 -0.00051043125 0.00048038365 -0.00098589225 -0.0010257851 -1585.0391 0 1141100 -1585.0391 -1585.0391 -7.5178565e-05 -0.00015868802 1.8178724e-05 -8.5026402e-05 -1585.0391 0 1141200 -1585.0391 -1585.0391 -1.4936544e-05 2.4645828e-05 1.1642326e-05 -8.1097786e-05 -1585.0391 0 1141204 -1585.0391 -1585.0391 -2.0013245e-05 1.1208411e-05 8.1049958e-06 -7.9353142e-05 -1585.0391 0 Loop time of 2.20937 on 1 procs for 1046 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 = -1584.94351528 -1585.03913046 -1585.03913046 Force two-norm initial, final = 14.4773 9.41964e-08 Force max component initial, final = 13.9612 9.15131e-08 Final line search alpha, max atom move = 1 9.15131e-08 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6333 | 1.6333 | 1.6333 | 0.0 | 73.93 Neigh | 0.28775 | 0.28775 | 0.28775 | 0.0 | 13.02 Comm | 0.088173 | 0.088173 | 0.088173 | 0.0 | 3.99 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.05 Other | | 0.1987 | | | 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: 59482 ave 59482 max 59482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59482 Ave neighs/atom = 512.776 Neighbor list builds = 241 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141204 -1585.9925 -1585.9925 -4403.6062 194.69915 2.1956201 -13407.713 -1585.9925 0 1141300 -1586.1102 -1586.1102 -47.459643 198.35902 -322.92718 -17.810764 -1586.1102 0 1141400 -1586.1122 -1586.1122 56.584445 84.671983 93.788598 -8.7072468 -1586.1122 0 1141500 -1586.1123 -1586.1123 1.4599464 6.6532695 1.1197887 -3.3932189 -1586.1123 0 1141600 -1586.1123 -1586.1123 1.118877 2.7624948 -1.4292102 2.0233464 -1586.1123 0 1141700 -1586.1123 -1586.1123 0.34165377 0.28862176 0.32550067 0.41083887 -1586.1123 0 1141800 -1586.1123 -1586.1123 1.322196 1.6579741 -0.2193711 2.527985 -1586.1123 0 1141900 -1586.1123 -1586.1123 0.027925411 0.045453215 0.0091528392 0.029170179 -1586.1123 0 1142000 -1586.1123 -1586.1123 -0.030871717 -0.059301989 -0.019363985 -0.013949178 -1586.1123 0 1142100 -1586.1123 -1586.1123 -0.00074005341 -0.00050562833 -0.0009242238 -0.0007903081 -1586.1123 0 1142200 -1586.1123 -1586.1123 -8.7989814e-07 1.240442e-05 -1.7009633e-05 1.9655184e-06 -1586.1123 0 1142259 -1586.1123 -1586.1123 -1.0768102e-07 -2.1971004e-07 -8.6811913e-07 7.647861e-07 -1586.1123 0 Loop time of 2.36625 on 1 procs for 1055 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 = -1585.99246927 -1586.1123186 -1586.1123186 Force two-norm initial, final = 16.0281 1.47676e-09 Force max component initial, final = 15.4539 1.0001e-09 Final line search alpha, max atom move = 1 1.0001e-09 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7281 | 1.7281 | 1.7281 | 0.0 | 73.03 Neigh | 0.336 | 0.336 | 0.336 | 0.0 | 14.20 Comm | 0.10433 | 0.10433 | 0.10433 | 0.0 | 4.41 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 0.05 Other | | 0.1963 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 278 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142259 -1587.1644 -1587.1644 -4737.9828 -90.605604 187.00363 -14310.346 -1587.1644 0 1142300 -1587.2975 -1587.2975 -352.2708 -812.51295 -1658.9899 1414.6905 -1587.2975 0 1142400 -1587.3051 -1587.3051 4.2636134 -12.927054 41.239355 -15.521461 -1587.3051 0 1142500 -1587.3052 -1587.3052 -22.637743 -36.719706 -3.2112312 -27.98229 -1587.3052 0 1142600 -1587.3052 -1587.3052 1.1114804 1.1306036 0.88720438 1.3166332 -1587.3052 0 1142700 -1587.3052 -1587.3052 0.31643633 8.3651467 -28.277662 20.861825 -1587.3052 0 1142800 -1587.3052 -1587.3052 -0.78710428 -1.5894944 -0.53997553 -0.23184293 -1587.3052 0 1142900 -1587.3052 -1587.3052 -0.76696207 -1.0246795 -1.2367556 -0.039451139 -1587.3052 0 1143000 -1587.3052 -1587.3052 -0.85400161 -0.54847135 -1.0000155 -1.013518 -1587.3052 0 1143100 -1587.3052 -1587.3052 0.00043936641 -0.011472508 -0.00018511826 0.012975725 -1587.3052 0 1143200 -1587.3052 -1587.3052 0.00068996795 0.00084912194 0.00053317968 0.00068760224 -1587.3052 0 1143300 -1587.3052 -1587.3052 -9.3489813e-07 -4.703137e-07 2.2138954e-06 -4.5482761e-06 -1587.3052 0 1143340 -1587.3052 -1587.3052 -2.0243341e-07 3.6309984e-08 -3.0084632e-07 -3.4276388e-07 -1587.3052 0 Loop time of 2.22242 on 1 procs for 1081 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 = -1587.16438569 -1587.3052083 -1587.3052083 Force two-norm initial, final = 17.1204 7.11173e-10 Force max component initial, final = 16.4848 3.94866e-10 Final line search alpha, max atom move = 1 3.94866e-10 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5996 | 1.5996 | 1.5996 | 0.0 | 71.97 Neigh | 0.33481 | 0.33481 | 0.33481 | 0.0 | 15.07 Comm | 0.093566 | 0.093566 | 0.093566 | 0.0 | 4.21 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Modify | 0.0011835 | 0.0011835 | 0.0011835 | 0.0 | 0.05 Other | | 0.193 | | | 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 228 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143340 -1588.4252 -1588.4252 -5055.1803 -586.85922 305.96211 -14884.644 -1588.4252 0 1143400 -1588.5744 -1588.5744 622.23446 336.10089 -591.63604 2122.2385 -1588.5744 0 1143500 -1588.5786 -1588.5786 154.50638 237.46737 -255.28131 481.33307 -1588.5786 0 1143600 -1588.5789 -1588.5789 -1.5457646 -5.6620108 4.9177174 -3.8930003 -1588.5789 0 1143700 -1588.5789 -1588.5789 0.17494009 0.83141258 -1.589834 1.2832417 -1588.5789 0 1143800 -1588.5789 -1588.5789 -3.6237408 -10.61996 2.7940812 -3.0453434 -1588.5789 0 1143900 -1588.5789 -1588.5789 -0.10272684 -0.68079585 0.24690957 0.12570577 -1588.5789 0 1144000 -1588.5789 -1588.5789 0.091948281 0.81592417 0.38548079 -0.92556012 -1588.5789 0 1144100 -1588.5789 -1588.5789 0.052847433 -0.015789366 0.13223723 0.042094435 -1588.5789 0 1144200 -1588.5789 -1588.5789 0.00054034945 0.00050608122 0.00053508053 0.00057988661 -1588.5789 0 1144300 -1588.5789 -1588.5789 3.9841943e-07 2.5842849e-07 1.5000535e-06 -5.6322374e-07 -1588.5789 0 1144400 -1588.5789 -1588.5789 -9.9461899e-08 -1.015734e-07 -1.0915258e-07 -8.7659714e-08 -1588.5789 0 1144455 -1588.5789 -1588.5789 2.9220816e-07 4.6287239e-07 5.3639488e-07 -1.2264281e-07 -1588.5789 0 Loop time of 2.22528 on 1 procs for 1115 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 = -1588.42515554 -1588.57888339 -1588.57888339 Force two-norm initial, final = 17.823 8.43731e-10 Force max component initial, final = 17.1359 6.17174e-10 Final line search alpha, max atom move = 1 6.17174e-10 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5818 | 1.5818 | 1.5818 | 0.0 | 71.08 Neigh | 0.34968 | 0.34968 | 0.34968 | 0.0 | 15.71 Comm | 0.084675 | 0.084675 | 0.084675 | 0.0 | 3.81 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.0013123 | 0.0013123 | 0.0013123 | 0.0 | 0.06 Other | | 0.2075 | | | 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: 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 = 305 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144455 -1589.7067 -1589.7067 -4980.7496 -1159.5284 662.36042 -14445.081 -1589.7067 0 1144500 -1589.8452 -1589.8452 501.23332 3925.4733 -1814.2325 -607.54082 -1589.8452 0 1144600 -1589.8548 -1589.8548 231.63379 220.77119 270.17528 203.95491 -1589.8548 0 1144700 -1589.855 -1589.855 -1.9188651 0.10213464 1.7821917 -7.6409216 -1589.855 0 1144800 -1589.855 -1589.855 0.61559603 14.505594 -9.1180388 -3.5407668 -1589.855 0 1144900 -1589.855 -1589.855 -0.28109266 1.0512701 -0.50463905 -1.389909 -1589.855 0 1145000 -1589.855 -1589.855 1.9714185 0.071001828 2.5926241 3.2506296 -1589.855 0 1145100 -1589.855 -1589.855 0.31612897 0.96975123 0.45950919 -0.48087349 -1589.855 0 1145200 -1589.855 -1589.855 -0.53464506 -0.59175062 0.38583516 -1.3980197 -1589.855 0 1145265 -1589.855 -1589.855 0.12008247 0.062601457 0.16572095 0.131925 -1589.855 0 Loop time of 1.58968 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.70667731 -1589.85501783 -1589.85501783 Force two-norm initial, final = 17.367 0.000279254 Force max component initial, final = 16.6197 0.00019056 Final line search alpha, max atom move = 1 0.00019056 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.09 | 1.09 | 1.09 | 0.0 | 68.56 Neigh | 0.30168 | 0.30168 | 0.30168 | 0.0 | 18.98 Comm | 0.062667 | 0.062667 | 0.062667 | 0.0 | 3.94 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.05 Other | | 0.1343 | | | 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: 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 = 265 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145265 -1590.8931 -1590.8931 -4611.8857 -1913.1823 1114.0754 -13036.55 -1590.8931 0 1145300 -1591.0039 -1591.0039 -163.39093 -30.927259 -406.71037 -52.535177 -1591.0039 0 1145400 -1591.0127 -1591.0127 -66.154765 27.084644 -86.066941 -139.482 -1591.0127 0 1145500 -1591.0129 -1591.0129 15.47958 77.825309 -41.345944 9.9593738 -1591.0129 0 1145600 -1591.0129 -1591.0129 -7.6330658 -11.209764 -16.926733 5.2372994 -1591.0129 0 1145700 -1591.0129 -1591.0129 -0.51428569 -0.76176271 -0.14139008 -0.63970429 -1591.0129 0 1145800 -1591.0129 -1591.0129 0.056788064 -0.050175725 0.051048395 0.16949152 -1591.0129 0 1145872 -1591.0129 -1591.0129 0.068160502 -0.17502035 0.04578375 0.33371811 -1591.0129 0 Loop time of 1.31019 on 1 procs for 607 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.89313036 -1591.01293842 -1591.01293842 Force two-norm initial, final = 15.8169 0.000575309 Force max component initial, final = 14.9904 0.000383777 Final line search alpha, max atom move = 1 0.000383777 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86502 | 0.86502 | 0.86502 | 0.0 | 66.02 Neigh | 0.28214 | 0.28214 | 0.28214 | 0.0 | 21.53 Comm | 0.052286 | 0.052286 | 0.052286 | 0.0 | 3.99 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.05 Other | | 0.1099 | | | 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: 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 = 236 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 : 1145872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145872 -1591.8311 -1591.8311 -3545.623 -2588.1954 1809.5806 -9858.2544 -1591.8311 0 1145900 -1591.8932 -1591.8932 -438.00521 665.44281 -1424.8011 -554.6573 -1591.8932 0 1146000 -1591.9003 -1591.9003 8.4301348 -164.06396 157.35001 32.004355 -1591.9003 0 1146100 -1591.9008 -1591.9008 43.304216 67.57684 17.25153 45.084279 -1591.9008 0 1146200 -1591.9008 -1591.9008 -0.21581922 -10.728845 0.83509214 9.246295 -1591.9008 0 1146300 -1591.9008 -1591.9008 -0.15246346 1.6752442 2.4841356 -4.6167702 -1591.9008 0 1146400 -1591.9008 -1591.9008 1.0391297 1.5768367 -0.86378105 2.4043334 -1591.9008 0 1146500 -1591.9008 -1591.9008 0.034552615 0.038679728 0.043624742 0.021353374 -1591.9008 0 1146600 -1591.9008 -1591.9008 0.017917489 -0.011193989 0.06669175 -0.0017452938 -1591.9008 0 1146700 -1591.9008 -1591.9008 -0.0010254775 -0.00031718698 -0.0019885309 -0.00077071468 -1591.9008 0 1146800 -1591.9008 -1591.9008 8.6612973e-06 8.775034e-06 8.8241166e-06 8.3847414e-06 -1591.9008 0 1146838 -1591.9008 -1591.9008 -8.2428662e-08 5.0325021e-08 -2.4814443e-07 -4.9466577e-08 -1591.9008 0 Loop time of 1.91218 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 = -1591.8310628 -1591.90083845 -1591.90083845 Force two-norm initial, final = 12.3688 4.58137e-10 Force max component initial, final = 11.3301 2.85048e-10 Final line search alpha, max atom move = 1 2.85048e-10 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3548 | 1.3548 | 1.3548 | 0.0 | 70.85 Neigh | 0.31077 | 0.31077 | 0.31077 | 0.0 | 16.25 Comm | 0.074547 | 0.074547 | 0.074547 | 0.0 | 3.90 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.06 Other | | 0.1707 | | | 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: 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 = 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 : 1146838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146838 -1592.3716 -1592.3716 -2159.806 -3323.0982 2543.028 -5699.3476 -1592.3716 0 1146900 -1592.3931 -1592.3931 46.324528 -146.02557 67.31793 217.68122 -1592.3931 0 1147000 -1592.3937 -1592.3937 31.058717 64.07313 16.688498 12.414523 -1592.3937 0 1147100 -1592.3937 -1592.3937 2.6782232 8.1001711 -3.9061443 3.8406427 -1592.3937 0 1147200 -1592.3937 -1592.3937 -0.89610292 -0.95272043 -0.41744574 -1.3181426 -1592.3937 0 1147300 -1592.3937 -1592.3937 0.27876895 -0.0030121419 0.51312222 0.32619677 -1592.3937 0 1147400 -1592.3937 -1592.3937 0.14351394 0.018778757 0.0028944887 0.40886858 -1592.3937 0 1147500 -1592.3937 -1592.3937 0.099792073 0.28089775 -0.14111542 0.15959388 -1592.3937 0 1147600 -1592.3937 -1592.3937 -0.87752193 -0.30418911 -0.72685863 -1.601518 -1592.3937 0 1147700 -1592.3937 -1592.3937 -0.29121126 -0.31756122 -0.27162232 -0.28445024 -1592.3937 0 1147800 -1592.3937 -1592.3937 0.0074731446 0.0069536029 0.027997266 -0.012531435 -1592.3937 0 1147812 -1592.3937 -1592.3937 0.064185022 0.10068464 0.11290555 -0.021035124 -1592.3937 0 Loop time of 1.78563 on 1 procs for 974 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.37159361 -1592.39372881 -1592.39372881 Force two-norm initial, final = 8.3474 0.000181113 Force max component initial, final = 6.54781 0.00012966 Final line search alpha, max atom move = 1 0.00012966 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3327 | 1.3327 | 1.3327 | 0.0 | 74.63 Neigh | 0.21714 | 0.21714 | 0.21714 | 0.0 | 12.16 Comm | 0.067649 | 0.067649 | 0.067649 | 0.0 | 3.79 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.06 Other | | 0.1667 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1147812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147812 -1592.4558 -1592.4558 -341.97999 -3452.32 3170.1143 -743.73426 -1592.4558 0 1147900 -1592.457 -1592.457 8.4021058 7.9611159 15.218308 2.0268937 -1592.457 0 1148000 -1592.457 -1592.457 -0.10157004 0.16590457 -1.5420747 1.07146 -1592.457 0 1148100 -1592.457 -1592.457 0.043289269 0.071923734 0.090688521 -0.032744447 -1592.457 0 1148200 -1592.457 -1592.457 0.032970963 0.053321934 -0.010005351 0.055596306 -1592.457 0 1148225 -1592.457 -1592.457 -0.082485526 0.1356696 -0.23801526 -0.14511091 -1592.457 0 Loop time of 0.85256 on 1 procs for 413 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.45581038 -1592.45700356 -1592.45700356 Force two-norm initial, final = 5.4561 0.000361224 Force max component initial, final = 3.96545 0.00027332 Final line search alpha, max atom move = 1 0.00027332 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59493 | 0.59493 | 0.59493 | 0.0 | 69.78 Neigh | 0.1464 | 0.1464 | 0.1464 | 0.0 | 17.17 Comm | 0.033688 | 0.033688 | 0.033688 | 0.0 | 3.95 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.05 Other | | 0.07698 | | | 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: 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 = 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 : 1148225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148225 -1592.1587 -1592.1587 1347.0871 -3277.1094 3690.4104 3627.9603 -1592.1587 0 1148300 -1592.1676 -1592.1676 -29.968935 30.449255 36.202828 -156.55889 -1592.1676 0 1148400 -1592.1678 -1592.1678 0.012238533 2.4608123 -9.9540146 7.5299178 -1592.1678 0 1148500 -1592.1678 -1592.1678 -11.043293 -9.7158093 -14.374308 -9.0397613 -1592.1678 0 1148600 -1592.1678 -1592.1678 10.246066 3.9776592 6.1325945 20.627943 -1592.1678 0 1148621 -1592.1678 -1592.1678 -0.121131 -0.03329908 -0.2661795 -0.063914426 -1592.1678 0 Loop time of 0.793509 on 1 procs for 396 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.15873709 -1592.16776503 -1592.16776503 Force two-norm initial, final = 7.14334 0.000334221 Force max component initial, final = 4.23879 0.000305704 Final line search alpha, max atom move = 1 0.000305704 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52526 | 0.52526 | 0.52526 | 0.0 | 66.19 Neigh | 0.17025 | 0.17025 | 0.17025 | 0.0 | 21.46 Comm | 0.032033 | 0.032033 | 0.032033 | 0.0 | 4.04 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.06 Other | | 0.06541 | | | 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: 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 = 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 : 1148621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148621 -1591.6387 -1591.6387 2307.3148 -2922.7776 3574.175 6270.5469 -1591.6387 0 1148700 -1591.6629 -1591.6629 -212.02228 -131.2162 -386.32488 -118.52577 -1591.6629 0 1148800 -1591.6634 -1591.6634 -136.73653 -151.49494 -211.1779 -47.536759 -1591.6634 0 1148900 -1591.6634 -1591.6634 -4.3392154 -3.1851983 1.450239 -11.282687 -1591.6634 0 1149000 -1591.6634 -1591.6634 0.01187085 0.064788435 0.073180218 -0.1023561 -1591.6634 0 1149100 -1591.6634 -1591.6634 0.00244935 0.0028573996 0.0177531 -0.01326245 -1591.6634 0 1149200 -1591.6634 -1591.6634 0.005006231 0.0077216246 0.0032751243 0.004021944 -1591.6634 0 1149300 -1591.6634 -1591.6634 2.4851865e-06 8.6005391e-06 1.2014811e-07 -1.2651278e-06 -1591.6634 0 1149400 -1591.6634 -1591.6634 -3.6446299e-07 -9.2969647e-07 -1.9551433e-07 3.1821834e-08 -1591.6634 0 1149412 -1591.6634 -1591.6634 -1.570676e-09 -1.2633971e-07 -5.8436037e-08 1.8006372e-07 -1591.6634 0 Loop time of 1.48343 on 1 procs for 791 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.63871056 -1591.66344465 -1591.66344465 Force two-norm initial, final = 9.20437 2.97301e-10 Force max component initial, final = 7.20319 2.06834e-10 Final line search alpha, max atom move = 1 2.06834e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0628 | 1.0628 | 1.0628 | 0.0 | 71.64 Neigh | 0.23058 | 0.23058 | 0.23058 | 0.0 | 15.54 Comm | 0.057416 | 0.057416 | 0.057416 | 0.0 | 3.87 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.06 Other | | 0.1316 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 207 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 : 1149412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149412 -1591.0438 -1591.0438 2768.8236 -2453.7814 3269.3676 7490.8846 -1591.0438 0 1149500 -1591.0768 -1591.0768 -145.94392 -232.40511 -176.52197 -28.904692 -1591.0768 0 1149600 -1591.0772 -1591.0772 35.556058 56.765624 12.906537 36.996014 -1591.0772 0 1149700 -1591.0772 -1591.0772 -2.0309496 -1.7350437 -2.9019216 -1.4558835 -1591.0772 0 1149800 -1591.0772 -1591.0772 3.0066399 1.8582588 4.7048214 2.4568396 -1591.0772 0 1149900 -1591.0772 -1591.0772 -0.71805101 -0.29095781 -1.0466047 -0.81659055 -1591.0772 0 1150000 -1591.0772 -1591.0772 -0.28205834 -0.47374564 -0.27800132 -0.094428044 -1591.0772 0 1150004 -1591.0772 -1591.0772 -0.12829655 -0.25996688 0.064104335 -0.18902711 -1591.0772 0 Loop time of 1.22595 on 1 procs for 592 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.0438362 -1591.07718362 -1591.07718362 Force two-norm initial, final = 10.1293 0.000615638 Force max component initial, final = 8.60681 0.00029882 Final line search alpha, max atom move = 1 0.00029882 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84241 | 0.84241 | 0.84241 | 0.0 | 68.71 Neigh | 0.22626 | 0.22626 | 0.22626 | 0.0 | 18.46 Comm | 0.048387 | 0.048387 | 0.048387 | 0.0 | 3.95 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.06 Other | | 0.108 | | | 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: 59764 ave 59764 max 59764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59764 Ave neighs/atom = 515.207 Neighbor list builds = 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 : 1150004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150004 -1590.4748 -1590.4748 2677.4552 -2053.0818 2772.9391 7312.5082 -1590.4748 0 1150100 -1590.5058 -1590.5058 -459.86027 -510.39957 -546.63365 -322.5476 -1590.5058 0 1150200 -1590.5063 -1590.5063 -8.6191815 -34.204957 7.3864262 0.96098589 -1590.5063 0 1150300 -1590.5063 -1590.5063 -2.4041256 -4.7868575 0.11695885 -2.5424781 -1590.5063 0 1150400 -1590.5063 -1590.5063 0.93566008 3.1989154 -7.4284085 7.0364733 -1590.5063 0 1150500 -1590.5063 -1590.5063 0.28973123 0.3938512 0.38588779 0.089454696 -1590.5063 0 1150600 -1590.5063 -1590.5063 0.23893469 0.34355941 0.17193059 0.20131407 -1590.5063 0 1150700 -1590.5063 -1590.5063 0.10249201 0.14101662 0.15778387 0.008675553 -1590.5063 0 1150800 -1590.5063 -1590.5063 0.014711126 0.026625852 0.012752363 0.0047551637 -1590.5063 0 1150900 -1590.5063 -1590.5063 -0.0081582984 -0.0063612562 -0.014345283 -0.0037683558 -1590.5063 0 1150909 -1590.5063 -1590.5063 -0.0012897195 -0.0012979943 -0.0015707071 -0.0010004572 -1590.5063 0 Loop time of 1.67697 on 1 procs for 905 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.47477945 -1590.50629199 -1590.50629199 Force two-norm initial, final = 9.61706 3.44408e-06 Force max component initial, final = 8.40397 1.80546e-06 Final line search alpha, max atom move = 1 1.80546e-06 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.231 | 1.231 | 1.231 | 0.0 | 73.41 Neigh | 0.22677 | 0.22677 | 0.22677 | 0.0 | 13.52 Comm | 0.063579 | 0.063579 | 0.063579 | 0.0 | 3.79 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.06 Other | | 0.1544 | | | 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: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 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 : 1150909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150909 -1589.9875 -1589.9875 2345.1531 -1552.5291 2259.3907 6328.5977 -1589.9875 0 1151000 -1590.0109 -1590.0109 -156.90783 -88.610291 -228.73015 -153.38305 -1590.0109 0 1151100 -1590.0112 -1590.0112 -4.7656636 -10.861266 11.910294 -15.346019 -1590.0112 0 1151200 -1590.0112 -1590.0112 -3.3965174 -3.308359 -1.8576499 -5.0235433 -1590.0112 0 1151299 -1590.0112 -1590.0112 0.21880367 0.33006196 0.072321711 0.25402735 -1590.0112 0 Loop time of 0.868806 on 1 procs for 390 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.98748653 -1590.01122336 -1590.01122336 Force two-norm initial, final = 8.21242 0.000722407 Force max component initial, final = 7.275 0.000379537 Final line search alpha, max atom move = 1 0.000379537 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5349 | 0.5349 | 0.5349 | 0.0 | 61.57 Neigh | 0.22945 | 0.22945 | 0.22945 | 0.0 | 26.41 Comm | 0.036201 | 0.036201 | 0.036201 | 0.0 | 4.17 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.06 Other | | 0.0677 | | | 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: 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 = 211 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 : 1151299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151299 -1589.6125 -1589.6125 1797.8161 -1104.7723 1616.9335 4881.287 -1589.6125 0 1151300 -1589.6133 -1589.6133 -1184.1904 -1707.8661 -962.28732 -882.41778 -1589.6133 0 1151400 -1589.6267 -1589.6267 67.671784 -49.968741 53.919619 199.06447 -1589.6267 0 1151500 -1589.6268 -1589.6268 -3.7231049 -3.5158134 -5.2798904 -2.3736109 -1589.6268 0 1151600 -1589.6268 -1589.6268 -2.6935855 -2.6598683 -4.2079271 -1.2129611 -1589.6268 0 1151700 -1589.6268 -1589.6268 -0.59757218 -0.54895479 0.32628746 -1.5700492 -1589.6268 0 1151800 -1589.6268 -1589.6268 -0.061557324 -0.22205578 0.0090852869 0.028298522 -1589.6268 0 1151900 -1589.6268 -1589.6268 -0.0018847244 0.010445766 -0.019028311 0.0029283717 -1589.6268 0 1152000 -1589.6268 -1589.6268 0.00015088685 -0.037317395 0.010489627 0.027280428 -1589.6268 0 1152100 -1589.6268 -1589.6268 -2.6305905e-05 -2.6754476e-05 -0.00022343625 0.00017127301 -1589.6268 0 1152200 -1589.6268 -1589.6268 -4.9893959e-07 2.2106706e-07 6.1525597e-07 -2.3331418e-06 -1589.6268 0 1152239 -1589.6268 -1589.6268 1.8288502e-06 -2.3857237e-07 1.6365254e-06 4.0885975e-06 -1589.6268 0 Loop time of 1.71503 on 1 procs for 940 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.61247131 -1589.62677018 -1589.62677018 Force two-norm initial, final = 6.26902 5.08499e-09 Force max component initial, final = 5.61251 4.70096e-09 Final line search alpha, max atom move = 1 4.70096e-09 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2751 | 1.2751 | 1.2751 | 0.0 | 74.35 Neigh | 0.21578 | 0.21578 | 0.21578 | 0.0 | 12.58 Comm | 0.064967 | 0.064967 | 0.064967 | 0.0 | 3.79 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.06 Other | | 0.1579 | | | 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: 59676 ave 59676 max 59676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59676 Ave neighs/atom = 514.448 Neighbor list builds = 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 : 1152239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152239 -1589.3647 -1589.3647 1153.7481 -792.0498 1028.9261 3224.3679 -1589.3647 0 1152300 -1589.3709 -1589.3709 -42.622053 -13.074031 -71.260449 -43.531679 -1589.3709 0 1152400 -1589.3711 -1589.3711 12.926971 21.15862 -9.2191654 26.841458 -1589.3711 0 1152500 -1589.3711 -1589.3711 -2.3823167 -0.43314827 -2.1540946 -4.5597073 -1589.3711 0 1152600 -1589.3711 -1589.3711 0.12019906 0.2404412 0.2218534 -0.10169742 -1589.3711 0 1152700 -1589.3711 -1589.3711 0.011941293 -0.09435537 0.062009508 0.068169742 -1589.3711 0 1152800 -1589.3711 -1589.3711 -0.0024848955 -0.015199616 0.015461281 -0.007716352 -1589.3711 0 1152900 -1589.3711 -1589.3711 0.080508664 0.070932112 0.14833659 0.022257291 -1589.3711 0 1153000 -1589.3711 -1589.3711 -0.0023664162 0.014215091 -0.0026224268 -0.018691913 -1589.3711 0 1153100 -1589.3711 -1589.3711 -3.3465797e-06 -1.2967549e-05 -1.6784433e-06 4.6062536e-06 -1589.3711 0 1153124 -1589.3711 -1589.3711 -2.6828333e-06 1.2824565e-06 9.2958031e-06 -1.862676e-05 -1589.3711 0 Loop time of 1.66391 on 1 procs for 885 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.36472695 -1589.37110243 -1589.37110243 Force two-norm initial, final = 4.14319 2.87268e-08 Force max component initial, final = 3.70803 2.14205e-08 Final line search alpha, max atom move = 1 2.14205e-08 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.22 | 1.22 | 1.22 | 0.0 | 73.32 Neigh | 0.22488 | 0.22488 | 0.22488 | 0.0 | 13.52 Comm | 0.063563 | 0.063563 | 0.063563 | 0.0 | 3.82 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.06 Other | | 0.1541 | | | 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: 59692 ave 59692 max 59692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59692 Ave neighs/atom = 514.586 Neighbor list builds = 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 : 1153124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153124 -1589.2522 -1589.2522 541.36777 -363.27994 499.22251 1488.1607 -1589.2522 0 1153200 -1589.2535 -1589.2535 63.366606 -56.173173 14.351267 231.92172 -1589.2535 0 1153300 -1589.2536 -1589.2536 -5.3348769 -16.078831 3.243512 -3.1693114 -1589.2536 0 1153400 -1589.2536 -1589.2536 -0.91383304 0.33155232 -2.6047493 -0.46830211 -1589.2536 0 1153500 -1589.2536 -1589.2536 -0.27500491 0.022612169 0.30749704 -1.1551239 -1589.2536 0 1153600 -1589.2536 -1589.2536 -0.069385379 -0.091004163 -0.086585382 -0.030566591 -1589.2536 0 1153636 -1589.2536 -1589.2536 -0.0025796897 -0.0046900001 -0.0018568504 -0.0011922185 -1589.2536 0 Loop time of 0.983206 on 1 procs for 512 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.25217659 -1589.2535594 -1589.2535594 Force two-norm initial, final = 1.92009 9.23984e-06 Force max component initial, final = 1.71159 5.39456e-06 Final line search alpha, max atom move = 1 5.39456e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6907 | 0.6907 | 0.6907 | 0.0 | 70.25 Neigh | 0.16548 | 0.16548 | 0.16548 | 0.0 | 16.83 Comm | 0.038801 | 0.038801 | 0.038801 | 0.0 | 3.95 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.06 Other | | 0.08742 | | | 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: 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 = 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 : 1153636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153636 -1589.2764 -1589.2764 -94.878959 57.594309 -79.741032 -262.49015 -1589.2764 0 1153700 -1589.2764 -1589.2764 -3.9796066 3.8807275 -7.914403 -7.9051443 -1589.2764 0 1153800 -1589.2764 -1589.2764 -0.30852381 -0.72117668 -0.26291332 0.058518574 -1589.2764 0 1153900 -1589.2764 -1589.2764 -0.19716511 -0.93944728 0.87501764 -0.52706569 -1589.2764 0 1154000 -1589.2764 -1589.2764 -0.054267387 -0.69149718 0.4295833 0.09911172 -1589.2764 0 1154100 -1589.2764 -1589.2764 0.20202459 0.14177985 0.41114772 0.053146193 -1589.2764 0 1154200 -1589.2764 -1589.2764 -0.00014782156 -0.00080083676 0.00119888 -0.00084150795 -1589.2764 0 1154300 -1589.2764 -1589.2764 -0.00020438625 -0.0011063334 0.0019566027 -0.001463428 -1589.2764 0 1154400 -1589.2764 -1589.2764 -3.8000192e-06 -1.2123418e-06 3.8596552e-05 -4.8784268e-05 -1589.2764 0 1154500 -1589.2764 -1589.2764 -5.8863485e-08 -8.7508962e-09 -6.3607154e-08 -1.042324e-07 -1589.2764 0 1154571 -1589.2764 -1589.2764 -3.125402e-09 -9.5825339e-08 5.290859e-08 3.3540543e-08 -1589.2764 0 Loop time of 1.5754 on 1 procs for 935 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.27636324 -1589.27640392 -1589.27640392 Force two-norm initial, final = 0.333342 1.33022e-10 Force max component initial, final = 0.301918 1.10218e-10 Final line search alpha, max atom move = 1 1.10218e-10 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2658 | 1.2658 | 1.2658 | 0.0 | 80.35 Neigh | 0.089163 | 0.089163 | 0.089163 | 0.0 | 5.66 Comm | 0.057992 | 0.057992 | 0.057992 | 0.0 | 3.68 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 0.07 Other | | 0.1612 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154571 -1589.437 -1589.437 -758.25787 385.14678 -637.2011 -2022.7193 -1589.437 0 1154600 -1589.4392 -1589.4392 168.54113 346.282 30.906043 128.43535 -1589.4392 0 1154700 -1589.4394 -1589.4394 13.807272 4.7559714 13.498703 23.167143 -1589.4394 0 1154800 -1589.4395 -1589.4395 -2.8178537 -4.0535768 -3.5817153 -0.81826892 -1589.4395 0 1154900 -1589.4395 -1589.4395 3.1876988 1.6031629 -1.30783 9.2677636 -1589.4395 0 1155000 -1589.4395 -1589.4395 -0.82022339 -0.77169012 -0.71381821 -0.97516185 -1589.4395 0 1155100 -1589.4395 -1589.4395 -0.28378992 -0.29240343 0.1490294 -0.70799573 -1589.4395 0 1155200 -1589.4395 -1589.4395 -0.015646394 -0.084605856 0.068436235 -0.030769562 -1589.4395 0 1155300 -1589.4395 -1589.4395 -0.0015239174 0.02440429 -0.001675442 -0.0273006 -1589.4395 0 1155371 -1589.4395 -1589.4395 0.0067530223 0.0041676594 0.0086862958 0.0074051118 -1589.4395 0 Loop time of 1.42082 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.4369759 -1589.43945048 -1589.43945048 Force two-norm initial, final = 2.5648 1.98663e-05 Force max component initial, final = 2.32652 9.99023e-06 Final line search alpha, max atom move = 1 9.99023e-06 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0737 | 1.0737 | 1.0737 | 0.0 | 75.57 Neigh | 0.15761 | 0.15761 | 0.15761 | 0.0 | 11.09 Comm | 0.053982 | 0.053982 | 0.053982 | 0.0 | 3.80 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.06 Other | | 0.1345 | | | 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: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 136 Dangerous builds = 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 : 1155371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155371 -1589.7303 -1589.7303 -1238.3299 890.11208 -1118.3252 -3486.7764 -1589.7303 0 1155400 -1589.7377 -1589.7377 -127.93128 -37.078434 -234.45262 -112.26278 -1589.7377 0 1155500 -1589.7383 -1589.7383 -115.06303 -19.770201 -155.38253 -170.03637 -1589.7383 0 1155600 -1589.7384 -1589.7384 -2.453947 -1.3029895 -4.3520771 -1.7067744 -1589.7384 0 1155700 -1589.7384 -1589.7384 0.43534495 2.4935669 -3.4400495 2.2525175 -1589.7384 0 1155800 -1589.7384 -1589.7384 2.3124634 1.1254935 2.5621161 3.2497806 -1589.7384 0 1155900 -1589.7384 -1589.7384 0.17198771 0.14994276 -0.26078522 0.62680559 -1589.7384 0 1156000 -1589.7384 -1589.7384 -0.001878734 -0.24894258 0.044782775 0.19852361 -1589.7384 0 1156100 -1589.7384 -1589.7384 -0.12465641 -0.094078356 -0.12059515 -0.15929571 -1589.7384 0 1156200 -1589.7384 -1589.7384 0.0013540878 0.0018122276 0.0010428874 0.0012071484 -1589.7384 0 1156300 -1589.7384 -1589.7384 7.7884141e-06 7.2155049e-06 9.0552003e-06 7.0945373e-06 -1589.7384 0 1156336 -1589.7384 -1589.7384 5.9300542e-07 3.1875044e-06 4.0463654e-06 -5.4548535e-06 -1589.7384 0 Loop time of 1.78637 on 1 procs for 965 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.73029294 -1589.73838944 -1589.73838944 Force two-norm initial, final = 4.49382 1.03679e-08 Force max component initial, final = 4.01016 6.27378e-09 Final line search alpha, max atom move = 1 6.27378e-09 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3245 | 1.3245 | 1.3245 | 0.0 | 74.14 Neigh | 0.22283 | 0.22283 | 0.22283 | 0.0 | 12.47 Comm | 0.068692 | 0.068692 | 0.068692 | 0.0 | 3.85 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.06 Other | | 0.169 | | | 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: 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 = 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 : 1156336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156336 -1590.1459 -1590.1459 -1841.7047 1147.4903 -1662.006 -5010.5984 -1590.1459 0 1156400 -1590.1617 -1590.1617 -41.925943 -108.78844 -47.882202 30.892809 -1590.1617 0 1156500 -1590.1621 -1590.1621 1.2558615 -13.346052 8.9803197 8.1333168 -1590.1621 0 1156600 -1590.1621 -1590.1621 -3.8613433 -6.6541842 5.5977389 -10.527585 -1590.1621 0 1156700 -1590.1621 -1590.1621 0.30762982 -0.71140713 -0.10254818 1.7368448 -1590.1621 0 1156731 -1590.1621 -1590.1621 -0.022626083 -0.12132022 0.048687258 0.0047547107 -1590.1621 0 Loop time of 0.809852 on 1 procs for 395 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.14589657 -1590.16214169 -1590.16214169 Force two-norm initial, final = 6.43377 0.000392378 Force max component initial, final = 5.76194 0.000139477 Final line search alpha, max atom move = 1 0.000139477 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54011 | 0.54011 | 0.54011 | 0.0 | 66.69 Neigh | 0.16674 | 0.16674 | 0.16674 | 0.0 | 20.59 Comm | 0.032596 | 0.032596 | 0.032596 | 0.0 | 4.02 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.06 Other | | 0.06984 | | | 8.62 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: 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 = 144 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156731 -1590.6638 -1590.6638 -2212.2106 1576.6169 -2144.698 -6068.5507 -1590.6638 0 1156800 -1590.6878 -1590.6878 -494.75464 -426.53449 -494.58473 -563.14469 -1590.6878 0 1156900 -1590.6884 -1590.6884 1.7707545 -38.748522 49.715394 -5.6546084 -1590.6884 0 1157000 -1590.6884 -1590.6884 -7.3322007 8.8552468 -9.8680578 -20.983791 -1590.6884 0 1157100 -1590.6884 -1590.6884 -2.5447028 -1.9540293 -3.6771063 -2.0029727 -1590.6884 0 1157200 -1590.6884 -1590.6884 0.12468667 0.028124393 0.96012818 -0.61419258 -1590.6884 0 1157300 -1590.6884 -1590.6884 0.095749876 -0.045480282 0.42115876 -0.088428844 -1590.6884 0 1157400 -1590.6884 -1590.6884 0.12732049 0.28800416 0.024578005 0.069379311 -1590.6884 0 1157500 -1590.6884 -1590.6884 -0.003680376 -0.0022734993 0.058730007 -0.067497636 -1590.6884 0 1157600 -1590.6884 -1590.6884 -6.8008494e-06 1.2704603e-05 3.6698569e-05 -6.9805721e-05 -1590.6884 0 1157605 -1590.6884 -1590.6884 0.00010296818 -0.00021131923 0.00099726022 -0.00047703643 -1590.6884 0 Loop time of 1.71548 on 1 procs for 874 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.6637813 -1590.68841957 -1590.68841957 Force two-norm initial, final = 7.8912 1.31246e-06 Force max component initial, final = 6.9772 1.14638e-06 Final line search alpha, max atom move = 1 1.14638e-06 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2082 | 1.2082 | 1.2082 | 0.0 | 70.43 Neigh | 0.28235 | 0.28235 | 0.28235 | 0.0 | 16.46 Comm | 0.067585 | 0.067585 | 0.067585 | 0.0 | 3.94 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.06 Other | | 0.1561 | | | 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: 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 = 243 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157605 -1591.2451 -1591.2451 -2491.2249 1939.9176 -2623.7559 -6789.8363 -1591.2451 0 1157700 -1591.2754 -1591.2754 56.857843 151.68413 -27.948779 46.838177 -1591.2754 0 1157800 -1591.2759 -1591.2759 2.8474734 8.8395005 -8.6216207 8.3245403 -1591.2759 0 1157900 -1591.2759 -1591.2759 9.1402126 10.913021 5.6954919 10.812125 -1591.2759 0 1158000 -1591.2759 -1591.2759 3.8029227 -0.45904712 2.4744356 9.3933796 -1591.2759 0 1158100 -1591.2759 -1591.2759 -0.01847022 -0.054905536 -0.014214123 0.013708998 -1591.2759 0 1158200 -1591.2759 -1591.2759 -0.0010838532 -0.00046130488 -0.0011893274 -0.0016009274 -1591.2759 0 1158300 -1591.2759 -1591.2759 -3.714526e-05 -0.00020443287 -5.4432339e-05 0.00014742943 -1591.2759 0 1158385 -1591.2759 -1591.2759 -4.8433642e-08 -1.4950073e-06 -4.8579496e-07 1.8355013e-06 -1591.2759 0 Loop time of 1.4883 on 1 procs for 780 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.24511822 -1591.27586759 -1591.27586759 Force two-norm initial, final = 8.95456 2.80755e-09 Force max component initial, final = 7.8047 2.10996e-09 Final line search alpha, max atom move = 1 2.10996e-09 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0792 | 1.0792 | 1.0792 | 0.0 | 72.51 Neigh | 0.20963 | 0.20963 | 0.20963 | 0.0 | 14.09 Comm | 0.05871 | 0.05871 | 0.05871 | 0.0 | 3.94 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.06 Other | | 0.1397 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 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 : 1158385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158385 -1591.8243 -1591.8243 -2418.148 2403.2974 -3030.2538 -6627.4875 -1591.8243 0 1158400 -1591.8487 -1591.8487 -497.16355 -107.14557 -1020.9546 -363.39048 -1591.8487 0 1158500 -1591.8539 -1591.8539 16.896963 28.722256 22.036288 -0.067655303 -1591.8539 0 1158600 -1591.8541 -1591.8541 -10.440837 -14.947171 -12.957558 -3.4177808 -1591.8541 0 1158700 -1591.8541 -1591.8541 3.4539586 -2.5165118 2.5080257 10.370362 -1591.8541 0 1158800 -1591.8541 -1591.8541 -0.22778992 -0.41211 -0.38652428 0.11526451 -1591.8541 0 1158900 -1591.8541 -1591.8541 0.41705225 0.4339149 0.11304799 0.70419385 -1591.8541 0 1159000 -1591.8541 -1591.8541 0.0038804001 0.013412181 0.02998993 -0.031760911 -1591.8541 0 1159100 -1591.8541 -1591.8541 -0.0039717275 -0.007581483 -0.0057156071 0.0013819076 -1591.8541 0 1159200 -1591.8541 -1591.8541 -1.6810959e-06 3.348766e-06 -1.0772765e-05 2.3807116e-06 -1591.8541 0 1159300 -1591.8541 -1591.8541 7.5900232e-07 5.3508911e-07 1.2190661e-06 5.228517e-07 -1591.8541 0 1159339 -1591.8541 -1591.8541 -5.7973629e-08 -8.8611945e-08 -5.808862e-09 -7.9500078e-08 -1591.8541 0 Loop time of 1.82734 on 1 procs for 954 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.8242729 -1591.85411917 -1591.85411917 Force two-norm initial, final = 9.09879 1.3859e-10 Force max component initial, final = 7.61616 1.01787e-10 Final line search alpha, max atom move = 1 1.01787e-10 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3172 | 1.3172 | 1.3172 | 0.0 | 72.09 Neigh | 0.26561 | 0.26561 | 0.26561 | 0.0 | 14.54 Comm | 0.071808 | 0.071808 | 0.071808 | 0.0 | 3.93 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.06 Other | | 0.1713 | | | 9.37 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 = 236 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 : 1159339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159339 -1592.2941 -1592.2941 -1892.0229 2842.1458 -3316.3821 -5201.8325 -1592.2941 0 1159400 -1592.3126 -1592.3126 68.867366 -257.73215 156.37648 307.95777 -1592.3126 0 1159500 -1592.3134 -1592.3134 -24.936178 12.481178 -50.043783 -37.245931 -1592.3134 0 1159600 -1592.3134 -1592.3134 -10.588998 -8.8465567 -10.835291 -12.085147 -1592.3134 0 1159700 -1592.3134 -1592.3134 0.090775848 -2.6558826 -3.271751 6.1999611 -1592.3134 0 1159800 -1592.3134 -1592.3134 0.30539292 -0.52719322 0.50432119 0.9390508 -1592.3134 0 1159900 -1592.3134 -1592.3134 0.75610733 0.92415289 0.39506911 0.9491 -1592.3134 0 1160000 -1592.3134 -1592.3134 -0.02894616 -0.051560118 -0.048926544 0.013648183 -1592.3134 0 1160100 -1592.3134 -1592.3134 -5.6764186e-06 5.9476648e-05 -5.7886726e-05 -1.8619177e-05 -1592.3134 0 1160200 -1592.3134 -1592.3134 -5.6049723e-08 -5.8153826e-08 -6.6939634e-08 -4.3055709e-08 -1592.3134 0 1160300 -1592.3134 -1592.3134 -7.5644443e-08 -3.790708e-09 -2.2746762e-07 4.3249973e-09 -1592.3134 0 1160382 -1592.3134 -1592.3134 1.1612296e-07 5.6529437e-08 2.0604596e-07 8.5793468e-08 -1592.3134 0 Loop time of 1.86828 on 1 procs for 1043 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.29406809 -1592.31337488 -1592.31337488 Force two-norm initial, final = 8.00879 2.67852e-10 Force max component initial, final = 5.9764 2.36726e-10 Final line search alpha, max atom move = 1 2.36726e-10 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4125 | 1.4125 | 1.4125 | 0.0 | 75.60 Neigh | 0.20282 | 0.20282 | 0.20282 | 0.0 | 10.86 Comm | 0.07116 | 0.07116 | 0.07116 | 0.0 | 3.81 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0011938 | 0.0011938 | 0.0011938 | 0.0 | 0.06 Other | | 0.1804 | | | 9.65 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: 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 = 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 : 1160382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160382 -1592.5097 -1592.5097 -820.70882 3257.6863 -3376.3331 -2343.4796 -1592.5097 0 1160400 -1592.5138 -1592.5138 -19.159272 5.2857838 -199.55069 136.78709 -1592.5138 0 1160500 -1592.5143 -1592.5143 -17.363708 -1.5227584 -29.872123 -20.696244 -1592.5143 0 1160600 -1592.5143 -1592.5143 0.14492263 -6.903781 13.992131 -6.6535823 -1592.5143 0 1160700 -1592.5143 -1592.5143 1.4053625 1.7848341 8.2393641 -5.8081107 -1592.5143 0 1160800 -1592.5143 -1592.5143 -0.2832418 -0.55824244 -0.17379561 -0.11768735 -1592.5143 0 1160900 -1592.5143 -1592.5143 -0.1118441 -0.32643819 0.095924818 -0.10501891 -1592.5143 0 1161000 -1592.5143 -1592.5143 -0.36830783 -0.27535508 -0.80990165 -0.019666757 -1592.5143 0 1161100 -1592.5143 -1592.5143 -0.045403814 0.23395261 -0.43224261 0.062078559 -1592.5143 0 1161200 -1592.5143 -1592.5143 0.0026342645 0.0017359292 0.0027448227 0.0034220415 -1592.5143 0 1161300 -1592.5143 -1592.5143 -1.0944538e-05 -1.6346666e-05 -1.1162316e-05 -5.3246313e-06 -1592.5143 0 1161400 -1592.5143 -1592.5143 1.3025101e-08 8.5223569e-09 7.8195115e-09 2.2733433e-08 -1592.5143 0 1161413 -1592.5143 -1592.5143 2.2294403e-08 -1.0078659e-08 1.3954089e-08 6.3007779e-08 -1592.5143 0 Loop time of 1.887 on 1 procs for 1031 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.50966093 -1592.51430074 -1592.51430074 Force two-norm initial, final = 6.07935 8.9048e-11 Force max component initial, final = 3.87837 7.23788e-11 Final line search alpha, max atom move = 1 7.23788e-11 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4249 | 1.4249 | 1.4249 | 0.0 | 75.51 Neigh | 0.20439 | 0.20439 | 0.20439 | 0.0 | 10.83 Comm | 0.071962 | 0.071962 | 0.071962 | 0.0 | 3.81 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 0.06 Other | | 0.1843 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1161413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161413 -1592.3257 -1592.3257 833.93072 3503.3954 -3135.7462 2134.143 -1592.3257 0 1161500 -1592.3294 -1592.3294 19.789859 15.902092 9.8800432 33.587441 -1592.3294 0 1161600 -1592.3295 -1592.3295 -1.1937391 4.4876385 3.1821935 -11.251049 -1592.3295 0 1161700 -1592.3295 -1592.3295 -2.0184703 -0.86912947 -1.8336846 -3.3525968 -1592.3295 0 1161800 -1592.3295 -1592.3295 0.037849854 0.082986719 -0.23367578 0.26423863 -1592.3295 0 1161900 -1592.3295 -1592.3295 -0.0034174604 0.0092333391 0.0051130912 -0.024598812 -1592.3295 0 1162000 -1592.3295 -1592.3295 -0.022296764 -0.018857688 -0.018792348 -0.029240255 -1592.3295 0 1162100 -1592.3295 -1592.3295 -0.0061293744 -0.0075752037 -0.004311859 -0.0065010604 -1592.3295 0 1162191 -1592.3295 -1592.3295 -7.3380631e-09 -4.4289108e-08 -6.7778242e-08 9.0053161e-08 -1592.3295 0 Loop time of 1.39854 on 1 procs for 778 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.32570298 -1592.32946248 -1592.32946248 Force two-norm initial, final = 5.97731 3.4899e-10 Force max component initial, final = 4.02401 1.03434e-10 Final line search alpha, max atom move = 1 1.03434e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0769 | 1.0769 | 1.0769 | 0.0 | 77.00 Neigh | 0.12977 | 0.12977 | 0.12977 | 0.0 | 9.28 Comm | 0.052601 | 0.052601 | 0.052601 | 0.0 | 3.76 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.06 Other | | 0.1382 | | | 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: 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 = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162191 -1591.6739 -1591.6739 2802.1562 3392.27 -2620.8848 7635.0836 -1591.6739 0 1162200 -1591.7014 -1591.7014 -3202.452 -659.73832 -2110.935 -6836.6828 -1591.7014 0 1162300 -1591.7102 -1591.7102 -41.646643 -63.798718 -59.254898 -1.8863115 -1591.7102 0 1162400 -1591.7104 -1591.7104 6.6398261 2.5514701 2.2771892 15.090819 -1591.7104 0 1162500 -1591.7104 -1591.7104 1.6987688 2.2187574 3.478643 -0.60109404 -1591.7104 0 1162600 -1591.7104 -1591.7104 -4.6087638 -12.390835 7.4269608 -8.8624177 -1591.7104 0 1162700 -1591.7104 -1591.7104 0.5532568 -0.47255113 1.4332705 0.69905102 -1591.7104 0 1162800 -1591.7104 -1591.7104 0.57384199 -0.17529862 2.8296344 -0.93280985 -1591.7104 0 1162900 -1591.7104 -1591.7104 0.0090000829 0.003040426 -0.03252342 0.056483243 -1591.7104 0 1163000 -1591.7104 -1591.7104 0.13212778 0.68266297 -0.064314416 -0.22196522 -1591.7104 0 1163100 -1591.7104 -1591.7104 -0.0013108858 -0.0020710452 -0.0010348325 -0.00082677984 -1591.7104 0 1163136 -1591.7104 -1591.7104 0.00027419153 0.0032277002 -0.0050661023 0.0026609767 -1591.7104 0 Loop time of 1.77409 on 1 procs for 945 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.67391854 -1591.71036662 -1591.71036662 Force two-norm initial, final = 10.4038 7.84739e-06 Force max component initial, final = 8.77034 5.82193e-06 Final line search alpha, max atom move = 1 5.82193e-06 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2832 | 1.2832 | 1.2832 | 0.0 | 72.33 Neigh | 0.25637 | 0.25637 | 0.25637 | 0.0 | 14.45 Comm | 0.069185 | 0.069185 | 0.069185 | 0.0 | 3.90 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.02 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.06 Other | | 0.164 | | | 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: 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 = 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 : 1163136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163136 -1590.6275 -1590.6275 4635.9098 2934.9733 -1918.6097 12891.366 -1590.6275 0 1163200 -1590.7205 -1590.7205 592.93398 1082.5859 60.577333 635.63872 -1590.7205 0 1163300 -1590.7237 -1590.7237 30.847837 87.231662 95.131969 -89.820118 -1590.7237 0 1163400 -1590.7238 -1590.7238 0.62916165 -5.1388301 -21.696153 28.722468 -1590.7238 0 1163500 -1590.7238 -1590.7238 3.0332942 1.4096243 3.1573567 4.5329015 -1590.7238 0 1163600 -1590.7238 -1590.7238 -4.1254268 -6.3381053 0.90539128 -6.9435664 -1590.7238 0 1163700 -1590.7238 -1590.7238 -0.0022322864 -0.27426156 0.21387072 0.053693981 -1590.7238 0 1163800 -1590.7238 -1590.7238 -0.004366829 0.021139548 -0.0036248405 -0.030615194 -1590.7238 0 1163819 -1590.7238 -1590.7238 0.0097561434 0.070091124 -0.033721905 -0.007100789 -1590.7238 0 Loop time of 1.39883 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 = -1590.62753658 -1590.72377689 -1590.72377689 Force two-norm initial, final = 15.9837 9.36029e-05 Force max component initial, final = 14.8119 8.05662e-05 Final line search alpha, max atom move = 1 8.05662e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91623 | 0.91623 | 0.91623 | 0.0 | 65.50 Neigh | 0.30595 | 0.30595 | 0.30595 | 0.0 | 21.87 Comm | 0.057646 | 0.057646 | 0.057646 | 0.0 | 4.12 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.06 Other | | 0.118 | | | 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 275 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163819 -1589.3596 -1589.3596 5900.9663 2160.0198 -1246.2247 16789.104 -1589.3596 0 1163900 -1589.5093 -1589.5093 -9.0414384 117.00122 -204.97379 60.848261 -1589.5093 0 1164000 -1589.5117 -1589.5117 -14.199016 -1.4481784 3.2505644 -44.399434 -1589.5117 0 1164100 -1589.5117 -1589.5117 -4.95 -4.3217296 -9.3656117 -1.1626587 -1589.5117 0 1164200 -1589.5117 -1589.5117 -2.3206468 -0.94134425 -5.0841311 -0.93646511 -1589.5117 0 1164300 -1589.5117 -1589.5117 1.0797057 1.1899855 1.0036071 1.0455246 -1589.5117 0 1164400 -1589.5117 -1589.5117 0.17307446 0.057646444 -0.0035800467 0.46515698 -1589.5117 0 1164500 -1589.5117 -1589.5117 -0.0045137849 -0.076467361 -0.017400505 0.080326511 -1589.5117 0 1164600 -1589.5117 -1589.5117 -0.002180276 -0.00027400377 0.0026131642 -0.0088799884 -1589.5117 0 1164700 -1589.5117 -1589.5117 0.0082511122 0.0060166349 -0.01235649 0.031093192 -1589.5117 0 1164800 -1589.5117 -1589.5117 -0.00089973142 -0.00049816619 -0.00043730722 -0.0017637208 -1589.5117 0 1164893 -1589.5117 -1589.5117 -0.00016543887 0.00039057933 0.0001803578 -0.0010672537 -1589.5117 0 Loop time of 2.00358 on 1 procs for 1074 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.35955813 -1589.51170932 -1589.51170932 Force two-norm initial, final = 20.3241 1.38023e-06 Force max component initial, final = 19.2983 1.22662e-06 Final line search alpha, max atom move = 1 1.22662e-06 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4559 | 1.4559 | 1.4559 | 0.0 | 72.66 Neigh | 0.2819 | 0.2819 | 0.2819 | 0.0 | 14.07 Comm | 0.0778 | 0.0778 | 0.0778 | 0.0 | 3.88 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.01 Modify | 0.0012505 | 0.0012505 | 0.0012505 | 0.0 | 0.06 Other | | 0.1865 | | | 9.31 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: 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 = 237 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 : 1164893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164893 -1588.0416 -1588.0416 6369.3281 1294.6511 -724.46012 18537.793 -1588.0416 0 1164900 -1588.164 -1588.164 1471.3869 878.08514 1083.6458 2452.4296 -1588.164 0 1165000 -1588.2189 -1588.2189 164.70985 161.37628 599.01023 -266.25698 -1588.2189 0 1165100 -1588.2211 -1588.2211 4.1630415 2.1258669 6.1718876 4.1913701 -1588.2211 0 1165200 -1588.2211 -1588.2211 -1.1871567 -14.961863 -2.9945243 14.394917 -1588.2211 0 1165300 -1588.2211 -1588.2211 -0.49632276 -3.6248526 3.3934729 -1.2575886 -1588.2211 0 1165400 -1588.2211 -1588.2211 -0.23253757 -0.34167345 0.023505038 -0.3794443 -1588.2211 0 1165500 -1588.2211 -1588.2211 -0.074281114 -0.080130203 -0.22726611 0.084552966 -1588.2211 0 1165600 -1588.2211 -1588.2211 -8.2118926e-05 -0.0043103427 0.0014254156 0.0026385703 -1588.2211 0 1165700 -1588.2211 -1588.2211 -2.2529504e-07 4.6554474e-07 9.3478214e-07 -2.076212e-06 -1588.2211 0 1165754 -1588.2211 -1588.2211 6.8671781e-08 5.0084296e-08 5.9664239e-08 9.6266808e-08 -1588.2211 0 Loop time of 1.57623 on 1 procs for 861 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1588.04164956 -1588.22112819 -1588.22112819 Force two-norm initial, final = 22.2762 2.00146e-10 Force max component initial, final = 21.3197 1.10703e-10 Final line search alpha, max atom move = 1 1.10703e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1519 | 1.1519 | 1.1519 | 0.0 | 73.08 Neigh | 0.21614 | 0.21614 | 0.21614 | 0.0 | 13.71 Comm | 0.061221 | 0.061221 | 0.061221 | 0.0 | 3.88 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.02 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.07 Other | | 0.1457 | | | 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: 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 = 197 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 : 1165754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165754 -1586.7824 -1586.7824 6285.1667 486.67628 -356.53563 18725.359 -1586.7824 0 1165800 -1586.9528 -1586.9528 -77.829648 -860.40864 -22.959705 649.87941 -1586.9528 0 1165900 -1586.961 -1586.961 -35.365582 -38.315831 -44.135779 -23.645136 -1586.961 0 1166000 -1586.961 -1586.961 -13.680974 -13.58532 -14.978655 -12.478948 -1586.961 0 1166100 -1586.961 -1586.961 -1.0310846 2.6189301 -3.2032317 -2.5089524 -1586.961 0 1166200 -1586.961 -1586.961 0.12575697 0.14115679 -0.050854062 0.28696818 -1586.961 0 1166300 -1586.961 -1586.961 -0.35060926 -1.641607 0.19888556 0.39089365 -1586.961 0 1166400 -1586.961 -1586.961 -0.064388656 -0.19280115 0.012311344 -0.012676166 -1586.961 0 1166419 -1586.961 -1586.961 -0.014010289 -0.25179914 0.043075688 0.16669258 -1586.961 0 Loop time of 1.41904 on 1 procs for 665 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1586.78236632 -1586.96104667 -1586.96104667 Force two-norm initial, final = 22.4303 0.00047761 Force max component initial, final = 21.5482 0.000289971 Final line search alpha, max atom move = 1 0.000289971 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91758 | 0.91758 | 0.91758 | 0.0 | 64.66 Neigh | 0.32293 | 0.32293 | 0.32293 | 0.0 | 22.76 Comm | 0.058326 | 0.058326 | 0.058326 | 0.0 | 4.11 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.06 Other | | 0.1192 | | | 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: 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 = 268 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 : 1166419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166419 -1585.6387 -1585.6387 5864.0876 -33.65362 -127.87113 17753.788 -1585.6387 0 1166500 -1585.794 -1585.794 -904.36517 -161.29482 -602.80982 -1948.9909 -1585.794 0 1166600 -1585.7972 -1585.7972 91.940987 178.04222 33.088668 64.692076 -1585.7972 0 1166700 -1585.7973 -1585.7973 -36.476229 30.939721 -90.539711 -49.828696 -1585.7973 0 1166800 -1585.7973 -1585.7973 -0.62479657 -0.0053508342 0.30135134 -2.1703902 -1585.7973 0 1166900 -1585.7973 -1585.7973 0.11182145 0.032702342 0.29461261 0.0081493842 -1585.7973 0 1167000 -1585.7973 -1585.7973 0.60041305 0.48945254 1.0977483 0.21403836 -1585.7973 0 1167100 -1585.7973 -1585.7973 -0.079891418 -0.059974165 -0.19354369 0.013843602 -1585.7973 0 1167200 -1585.7973 -1585.7973 -0.0089224389 0.0025401349 -0.089061838 0.059754386 -1585.7973 0 1167300 -1585.7973 -1585.7973 0.0026929482 -0.00072053167 0.0015619961 0.0072373801 -1585.7973 0 1167302 -1585.7973 -1585.7973 -0.015422781 -0.007136745 -0.03090077 -0.0082308292 -1585.7973 0 Loop time of 1.7016 on 1 procs for 883 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1585.63871046 -1585.79727627 -1585.79727627 Force two-norm initial, final = 21.2446 4.11873e-05 Force max component initial, final = 20.4428 3.56e-05 Final line search alpha, max atom move = 1 3.56e-05 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1883 | 1.1883 | 1.1883 | 0.0 | 69.84 Neigh | 0.29198 | 0.29198 | 0.29198 | 0.0 | 17.16 Comm | 0.068014 | 0.068014 | 0.068014 | 0.0 | 4.00 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.06 Other | | 0.1521 | | | 8.94 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: 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 = 255 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 : 1167302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167302 -1584.6293 -1584.6293 5247.6772 -404.43636 -35.06689 16182.535 -1584.6293 0 1167400 -1584.7593 -1584.7593 720.2138 967.95849 1808.9121 -616.22918 -1584.7593 0 1167500 -1584.7604 -1584.7604 -37.981644 38.764791 -46.194996 -106.51473 -1584.7604 0 1167600 -1584.7604 -1584.7604 6.5366465 0.29496131 9.4682533 9.846725 -1584.7604 0 1167700 -1584.7604 -1584.7604 -4.4265663 -1.0213968 -6.5981724 -5.6601298 -1584.7604 0 1167800 -1584.7604 -1584.7604 0.87916926 -0.72545093 2.8047765 0.55818223 -1584.7604 0 1167900 -1584.7604 -1584.7604 0.072373063 0.15142703 0.28689388 -0.22120173 -1584.7604 0 1168000 -1584.7604 -1584.7604 -0.097220874 -0.048665439 -0.20071778 -0.042279401 -1584.7604 0 1168100 -1584.7604 -1584.7604 0.026191802 0.0098114588 0.030983561 0.037780388 -1584.7604 0 1168200 -1584.7604 -1584.7604 -0.002343435 -0.0019425802 -0.0045271768 -0.00056054813 -1584.7604 0 1168300 -1584.7604 -1584.7604 -0.010347655 -0.018122393 -0.0052323792 -0.0076881919 -1584.7604 0 1168400 -1584.7604 -1584.7604 5.6345612e-05 -0.0003498086 0.00046096746 5.787798e-05 -1584.7604 0 1168500 -1584.7604 -1584.7604 -9.4234026e-08 -1.0604439e-07 -1.1369216e-07 -6.2965527e-08 -1584.7604 0 1168573 -1584.7604 -1584.7604 -7.719126e-08 5.6509968e-08 -7.7890226e-08 -2.1019352e-07 -1584.7604 0 Loop time of 2.40902 on 1 procs for 1271 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1584.62930937 -1584.76041869 -1584.76041869 Force two-norm initial, final = 19.3559 2.83814e-10 Force max component initial, final = 18.6446 2.42168e-10 Final line search alpha, max atom move = 1 2.42168e-10 Iterations, force evaluations = 1271 2542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7656 | 1.7656 | 1.7656 | 0.0 | 73.29 Neigh | 0.31814 | 0.31814 | 0.31814 | 0.0 | 13.21 Comm | 0.093709 | 0.093709 | 0.093709 | 0.0 | 3.89 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.01 Modify | 0.0014939 | 0.0014939 | 0.0014939 | 0.0 | 0.06 Other | | 0.2298 | | | 9.54 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: 59527 ave 59527 max 59527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59527 Ave neighs/atom = 513.164 Neighbor list builds = 280 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168573 -1584.9173 -1584.9173 -751.7492 -219.49922 220.17001 -2255.9184 -1584.9173 0 1168600 -1584.92 -1584.92 -53.915909 -25.112743 -118.91503 -17.719955 -1584.92 0 1168700 -1584.9203 -1584.9203 0.71147324 -3.6716771 5.7392371 0.066859742 -1584.9203 0 1168800 -1584.9203 -1584.9203 -2.1338243 3.5354828 -4.008537 -5.9284187 -1584.9203 0 1168900 -1584.9203 -1584.9203 -0.62357162 1.3313457 -0.61853913 -2.5835214 -1584.9203 0 1169000 -1584.9203 -1584.9203 -0.43468464 0.73504795 -0.74435451 -1.2947474 -1584.9203 0 1169100 -1584.9203 -1584.9203 -0.089848587 -0.02387033 -0.14202172 -0.10365371 -1584.9203 0 1169160 -1584.9203 -1584.9203 -0.0049328249 -0.02746763 -0.08057703 0.093246186 -1584.9203 0 Loop time of 1.11535 on 1 procs for 587 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1584.91730656 -1584.92027672 -1584.92027672 Force two-norm initial, final = 2.71933 0.0001782 Force max component initial, final = 2.60062 0.000107494 Final line search alpha, max atom move = 1 0.000107494 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80865 | 0.80865 | 0.80865 | 0.0 | 72.50 Neigh | 0.15871 | 0.15871 | 0.15871 | 0.0 | 14.23 Comm | 0.043396 | 0.043396 | 0.043396 | 0.0 | 3.89 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.06 Other | | 0.1038 | | | 9.30 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: 59519 ave 59519 max 59519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59519 Ave neighs/atom = 513.095 Neighbor list builds = 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 : 1169160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169160 -1583.9214 -1583.9214 4583.1103 -545.65596 69.436294 14225.551 -1583.9214 0 1169200 -1584.0169 -1584.0169 57.443191 -341.79717 461.19426 52.932483 -1584.0169 0 1169300 -1584.0226 -1584.0226 -1.9750127 -14.935594 7.8387024 1.1718534 -1584.0226 0 1169400 -1584.0227 -1584.0227 12.340305 20.269882 3.6277055 13.123328 -1584.0227 0 1169500 -1584.0227 -1584.0227 -0.22852181 -1.5088136 0.047904265 0.77534391 -1584.0227 0 1169600 -1584.0227 -1584.0227 1.2378692 20.316338 -8.4445304 -8.1581995 -1584.0227 0 1169700 -1584.0227 -1584.0227 -0.08273415 -0.24093413 0.013542909 -0.020811234 -1584.0227 0 1169800 -1584.0227 -1584.0227 0.0097454976 0.014532829 0.0055702557 0.0091334079 -1584.0227 0 1169900 -1584.0227 -1584.0227 0.00086490588 0.0013910493 0.00036310131 0.00084056702 -1584.0227 0 1169923 -1584.0227 -1584.0227 -3.0113029e-05 -1.9632901e-05 -1.9430857e-05 -5.127533e-05 -1584.0227 0 Loop time of 1.49159 on 1 procs for 763 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 = -1583.92142406 -1584.02270219 -1584.02270219 Force two-norm initial, final = 17.012 1.02617e-07 Force max component initial, final = 16.3977 5.91041e-08 Final line search alpha, max atom move = 1 5.91041e-08 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0179 | 1.0179 | 1.0179 | 0.0 | 68.24 Neigh | 0.27143 | 0.27143 | 0.27143 | 0.0 | 18.20 Comm | 0.074325 | 0.074325 | 0.074325 | 0.0 | 4.98 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.06 Other | | 0.1269 | | | 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: 59460 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59460 Ave neighs/atom = 512.586 Neighbor list builds = 238 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 : 1169923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169923 -1583.1878 -1583.1878 3829.8431 -720.28748 78.433828 12131.383 -1583.1878 0 1170000 -1583.26 -1583.26 -491.23155 -762.81461 243.08977 -953.96979 -1583.26 0 1170100 -1583.2623 -1583.2623 -1.7352848 7.4377681 11.784382 -24.428004 -1583.2623 0 1170200 -1583.2624 -1583.2624 -0.22532794 -7.5202759 3.5179953 3.3262968 -1583.2624 0 1170300 -1583.2624 -1583.2624 -1.3757425 -1.0512104 -1.2371148 -1.8389022 -1583.2624 0 1170400 -1583.2624 -1583.2624 -1.8164165 0.85518512 -4.5864282 -1.7180062 -1583.2624 0 1170500 -1583.2624 -1583.2624 0.40100674 1.4595984 -0.21383401 -0.042744215 -1583.2624 0 1170600 -1583.2624 -1583.2624 -0.69023089 -1.4667422 -0.99652909 0.39257867 -1583.2624 0 1170700 -1583.2624 -1583.2624 -0.01070675 -0.10910307 -0.045217115 0.12219993 -1583.2624 0 1170800 -1583.2624 -1583.2624 -0.0005467 0.0060405766 -0.0073414628 -0.00033921381 -1583.2624 0 1170900 -1583.2624 -1583.2624 1.9506237e-05 0.00010738767 0.00038671721 -0.00043558617 -1583.2624 0 1171000 -1583.2624 -1583.2624 -4.8962942e-05 4.4766182e-06 -2.8856577e-05 -0.00012250887 -1583.2624 0 1171100 -1583.2624 -1583.2624 2.8499673e-08 4.6615969e-08 4.6128335e-08 -7.2452844e-09 -1583.2624 0 1171153 -1583.2624 -1583.2624 4.084412e-08 6.4211017e-08 1.3351277e-07 -7.5191424e-08 -1583.2624 0 Loop time of 2.24138 on 1 procs for 1230 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1583.187806 -1583.26235684 -1583.26235684 Force two-norm initial, final = 14.5201 1.97102e-10 Force max component initial, final = 13.9908 1.54038e-10 Final line search alpha, max atom move = 1 1.54038e-10 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6577 | 1.6577 | 1.6577 | 0.0 | 73.96 Neigh | 0.28649 | 0.28649 | 0.28649 | 0.0 | 12.78 Comm | 0.086239 | 0.086239 | 0.086239 | 0.0 | 3.85 Output | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.02 Modify | 0.001363 | 0.001363 | 0.001363 | 0.0 | 0.06 Other | | 0.2092 | | | 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: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 244 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171153 -1582.5836 -1582.5836 3157.7099 -734.51135 130.95578 10076.685 -1582.5836 0 1171200 -1582.6335 -1582.6335 -187.66553 -222.32293 -153.78559 -186.88808 -1582.6335 0 1171300 -1582.6355 -1582.6355 0.5045807 -40.634385 42.721895 -0.57376741 -1582.6355 0 1171400 -1582.6355 -1582.6355 -0.82645773 -2.4665039 -2.264248 2.2513788 -1582.6355 0 1171500 -1582.6355 -1582.6355 -0.43741376 -10.149754 -1.9852865 10.822799 -1582.6355 0 1171600 -1582.6355 -1582.6355 0.16761806 0.029463069 -0.72799112 1.2013822 -1582.6355 0 1171700 -1582.6355 -1582.6355 -0.044220844 -0.14455262 0.11106774 -0.099177656 -1582.6355 0 1171800 -1582.6355 -1582.6355 -0.027661056 -0.013887556 -0.069850794 0.000755181 -1582.6355 0 1171900 -1582.6355 -1582.6355 -0.021076983 -0.01193165 -0.030710191 -0.020589107 -1582.6355 0 1171977 -1582.6355 -1582.6355 0.0022122899 -0.005846604 -0.00083118043 0.013314654 -1582.6355 0 Loop time of 1.57112 on 1 procs for 824 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1582.58357934 -1582.6355424 -1582.6355424 Force two-norm initial, final = 12.0681 1.72008e-05 Force max component initial, final = 11.6263 1.53622e-05 Final line search alpha, max atom move = 1 1.53622e-05 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1162 | 1.1162 | 1.1162 | 0.0 | 71.04 Neigh | 0.24942 | 0.24942 | 0.24942 | 0.0 | 15.88 Comm | 0.061805 | 0.061805 | 0.061805 | 0.0 | 3.93 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.06 Other | | 0.1426 | | | 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: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 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 : 1171977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171977 -1582.1025 -1582.1025 2513.6873 -627.7867 104.25671 8064.5918 -1582.1025 0 1172000 -1582.1328 -1582.1328 -215.03832 -320.04862 -55.008821 -270.05752 -1582.1328 0 1172100 -1582.1359 -1582.1359 27.124902 72.373186 -17.613947 26.615468 -1582.1359 0 1172200 -1582.1361 -1582.1361 -6.7074635 -15.974285 26.467022 -30.615127 -1582.1361 0 1172300 -1582.1361 -1582.1361 -2.6373502 0.90445485 -4.5013101 -4.3151955 -1582.1361 0 1172400 -1582.1361 -1582.1361 -8.3572063 -0.031314054 -16.686442 -8.3538624 -1582.1361 0 1172500 -1582.1361 -1582.1361 0.21137209 0.36065163 -0.32159741 0.59506204 -1582.1361 0 1172600 -1582.1361 -1582.1361 0.058967134 0.13581498 0.021681119 0.019405302 -1582.1361 0 1172700 -1582.1361 -1582.1361 0.015963735 0.017145531 0.015793325 0.014952349 -1582.1361 0 1172772 -1582.1361 -1582.1361 -7.4141384e-05 -6.0616076e-05 -0.00013882035 -2.2987724e-05 -1582.1361 0 Loop time of 1.52775 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1582.102464 -1582.13614638 -1582.13614638 Force two-norm initial, final = 9.65868 1.91673e-07 Force max component initial, final = 9.30827 1.60273e-07 Final line search alpha, max atom move = 1 1.60273e-07 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0769 | 1.0769 | 1.0769 | 0.0 | 70.49 Neigh | 0.25241 | 0.25241 | 0.25241 | 0.0 | 16.52 Comm | 0.060303 | 0.060303 | 0.060303 | 0.0 | 3.95 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.06 Other | | 0.1371 | | | 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 1172772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172772 -1581.7392 -1581.7392 1810.8628 -624.64402 43.058845 6014.1734 -1581.7392 0 1172800 -1581.7568 -1581.7568 166.34507 -295.43399 900.45422 -105.985 -1581.7568 0 1172900 -1581.7585 -1581.7585 -24.940127 1.7138901 -110.44988 33.915605 -1581.7585 0 1173000 -1581.7585 -1581.7585 -0.39636314 -3.3915339 1.2473092 0.9551353 -1581.7585 0 1173100 -1581.7585 -1581.7585 0.08952307 -1.0223082 0.32164528 0.96923217 -1581.7585 0 1173200 -1581.7585 -1581.7585 -3.5422373 0.09947492 -3.5285115 -7.1976754 -1581.7585 0 1173300 -1581.7585 -1581.7585 -0.073241845 -0.74467345 0.36354538 0.16140254 -1581.7585 0 1173400 -1581.7585 -1581.7585 -0.00044507885 0.002905849 0.0019752389 -0.0062163245 -1581.7585 0 1173500 -1581.7585 -1581.7585 4.9324567e-05 0.00012843969 0.0001186201 -9.9086087e-05 -1581.7585 0 1173547 -1581.7585 -1581.7585 -1.8250497e-08 -3.4154696e-08 2.15109e-07 -2.357058e-07 -1581.7585 0 Loop time of 1.46216 on 1 procs for 775 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.73920763 -1581.75853622 -1581.75853622 Force two-norm initial, final = 7.22239 1.33409e-09 Force max component initial, final = 6.9438 2.9033e-10 Final line search alpha, max atom move = 1 2.9033e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0386 | 1.0386 | 1.0386 | 0.0 | 71.03 Neigh | 0.23478 | 0.23478 | 0.23478 | 0.0 | 16.06 Comm | 0.057075 | 0.057075 | 0.057075 | 0.0 | 3.90 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.06 Other | | 0.1306 | | | 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: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 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 : 1173547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173547 -1581.4883 -1581.4883 1262.9391 -399.55363 4.9038138 4183.4671 -1581.4883 0 1173600 -1581.4973 -1581.4973 -65.750236 -70.786598 14.383221 -140.84733 -1581.4973 0 1173700 -1581.4976 -1581.4976 -4.2351495 -5.3392336 -6.373496 -0.992719 -1581.4976 0 1173800 -1581.4976 -1581.4976 -5.0369871 -7.6946942 -7.0023351 -0.41393217 -1581.4976 0 1173900 -1581.4976 -1581.4976 5.8745029 -1.1155229 19.002154 -0.26312224 -1581.4976 0 1174000 -1581.4976 -1581.4976 0.0016038919 0.61722915 -0.35999545 -0.25242203 -1581.4976 0 1174100 -1581.4976 -1581.4976 -0.36359308 0.069527024 -0.77967923 -0.38062704 -1581.4976 0 1174183 -1581.4976 -1581.4976 -0.3018249 -0.513007 -0.21991908 -0.17254862 -1581.4976 0 Loop time of 1.14094 on 1 procs for 636 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.4882516 -1581.4976107 -1581.4976107 Force two-norm initial, final = 5.01658 0.000678278 Force max component initial, final = 4.83123 0.000592545 Final line search alpha, max atom move = 1 0.000592545 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.837 | 0.837 | 0.837 | 0.0 | 73.36 Neigh | 0.15483 | 0.15483 | 0.15483 | 0.0 | 13.57 Comm | 0.044166 | 0.044166 | 0.044166 | 0.0 | 3.87 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.07 Other | | 0.104 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59412 ave 59412 max 59412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59412 Ave neighs/atom = 512.172 Neighbor list builds = 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 : 1174183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174183 -1581.3458 -1581.3458 708.78486 -228.91961 28.563128 2326.7111 -1581.3458 0 1174200 -1581.3484 -1581.3484 -191.42984 -256.5982 -148.64887 -169.04246 -1581.3484 0 1174300 -1581.3487 -1581.3487 11.758599 79.141649 -58.348556 14.482704 -1581.3487 0 1174400 -1581.3488 -1581.3488 -0.41100399 -1.3995341 -1.1211014 1.2876235 -1581.3488 0 1174500 -1581.3488 -1581.3488 0.13297946 -0.17952076 0.1755615 0.40289763 -1581.3488 0 1174600 -1581.3488 -1581.3488 -0.24451125 0.0040567551 -0.61010592 -0.12748458 -1581.3488 0 1174700 -1581.3488 -1581.3488 -0.046668308 -0.034341712 -0.051221726 -0.054441485 -1581.3488 0 1174800 -1581.3488 -1581.3488 -0.12296533 -0.094317306 -0.16324174 -0.11133696 -1581.3488 0 1174900 -1581.3488 -1581.3488 0.05139851 0.0081573493 0.085138796 0.060899385 -1581.3488 0 1175000 -1581.3488 -1581.3488 0.000805324 -0.0003163756 -0.00084748775 0.0035798353 -1581.3488 0 1175100 -1581.3488 -1581.3488 0.0016705594 -0.0010254 9.7265364e-05 0.0059398127 -1581.3488 0 1175200 -1581.3488 -1581.3488 0.00029875832 -0.00024629527 -7.0837319e-05 0.0012134075 -1581.3488 0 1175300 -1581.3488 -1581.3488 -7.0914801e-06 1.4554068e-06 -4.1600764e-07 -2.231384e-05 -1581.3488 0 1175354 -1581.3488 -1581.3488 1.9010117e-08 3.6896227e-08 7.9216115e-09 1.2212514e-08 -1581.3488 0 Loop time of 2.00701 on 1 procs for 1171 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.34575075 -1581.34876408 -1581.34876408 Force two-norm initial, final = 2.7936 9.09597e-11 Force max component initial, final = 2.68742 4.26204e-11 Final line search alpha, max atom move = 1 4.26204e-11 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5821 | 1.5821 | 1.5821 | 0.0 | 78.83 Neigh | 0.14753 | 0.14753 | 0.14753 | 0.0 | 7.35 Comm | 0.074685 | 0.074685 | 0.074685 | 0.0 | 3.72 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.02 Modify | 0.0013402 | 0.0013402 | 0.0013402 | 0.0 | 0.07 Other | | 0.201 | | | 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: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 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 : 1175354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175354 -1581.3105 -1581.3105 241.89505 52.118348 48.355063 625.21174 -1581.3105 0 1175400 -1581.3107 -1581.3107 37.63234 66.744292 13.614115 32.538612 -1581.3107 0 1175500 -1581.3107 -1581.3107 -2.3821695 -5.3795363 -2.5792026 0.81223025 -1581.3107 0 1175600 -1581.3107 -1581.3107 -0.71908766 -1.8821322 -2.731338 2.4562072 -1581.3107 0 1175700 -1581.3107 -1581.3107 0.31770648 1.1610679 0.66989878 -0.8778472 -1581.3107 0 1175800 -1581.3107 -1581.3107 -0.027820965 -0.013080823 -0.03302366 -0.037358412 -1581.3107 0 1175900 -1581.3107 -1581.3107 -0.068762932 0.054391395 -0.10350205 -0.15717814 -1581.3107 0 1176000 -1581.3107 -1581.3107 -0.01475261 -0.025794084 -0.0042211613 -0.014242583 -1581.3107 0 1176100 -1581.3107 -1581.3107 0.00099309585 0.00080273869 0.0011926665 0.00098388238 -1581.3107 0 1176200 -1581.3107 -1581.3107 1.1763837e-06 2.8291082e-06 9.898429e-07 -2.8979993e-07 -1581.3107 0 1176275 -1581.3107 -1581.3107 1.8989349e-08 -2.5978326e-09 8.5693055e-08 -2.6127176e-08 -1581.3107 0 Loop time of 1.54328 on 1 procs for 921 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.31052162 -1581.31073514 -1581.31073514 Force two-norm initial, final = 0.750418 1.04058e-10 Force max component initial, final = 0.722205 9.89898e-11 Final line search alpha, max atom move = 1 9.89898e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2323 | 1.2323 | 1.2323 | 0.0 | 79.85 Neigh | 0.098598 | 0.098598 | 0.098598 | 0.0 | 6.39 Comm | 0.056442 | 0.056442 | 0.056442 | 0.0 | 3.66 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.07 Other | | 0.1546 | | | 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: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 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 : 1176275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176275 -1581.3821 -1581.3821 -332.01313 105.31273 -35.108234 -1066.2439 -1581.3821 0 1176300 -1581.3827 -1581.3827 32.206101 111.57984 -14.81746 -0.14407265 -1581.3827 0 1176400 -1581.3828 -1581.3828 -61.271039 -83.239629 -62.345881 -38.227608 -1581.3828 0 1176500 -1581.3828 -1581.3828 -2.1084445 -0.9253063 -2.6277988 -2.7722284 -1581.3828 0 1176600 -1581.3828 -1581.3828 1.9816464 2.2705978 1.4239371 2.2504043 -1581.3828 0 1176700 -1581.3828 -1581.3828 -0.17897856 -0.52516838 -0.14238211 0.1306148 -1581.3828 0 1176800 -1581.3828 -1581.3828 -0.05027153 -0.27732025 -0.098713207 0.22521887 -1581.3828 0 1176900 -1581.3828 -1581.3828 -0.0097838279 -0.032187262 -0.093080921 0.095916699 -1581.3828 0 1177000 -1581.3828 -1581.3828 0.081273767 0.034697615 0.057052165 0.15207152 -1581.3828 0 1177100 -1581.3828 -1581.3828 0.00079327256 0.0011054738 0.00086099247 0.00041335145 -1581.3828 0 1177200 -1581.3828 -1581.3828 4.6216413e-06 7.5147976e-06 4.5027672e-06 1.8473591e-06 -1581.3828 0 1177300 -1581.3828 -1581.3828 9.1059378e-08 1.9214716e-07 6.8387238e-08 1.2643739e-08 -1581.3828 0 1177301 -1581.3828 -1581.3828 -2.6607839e-08 -1.3155429e-07 -2.4569898e-08 7.6300667e-08 -1581.3828 0 Loop time of 1.80131 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 = -1581.3821373 -1581.3828125 -1581.3828125 Force two-norm initial, final = 1.28244 2.61807e-10 Force max component initial, final = 1.23169 1.5196e-10 Final line search alpha, max atom move = 1 1.5196e-10 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4103 | 1.4103 | 1.4103 | 0.0 | 78.29 Neigh | 0.14483 | 0.14483 | 0.14483 | 0.0 | 8.04 Comm | 0.067131 | 0.067131 | 0.067131 | 0.0 | 3.73 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.02 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.07 Other | | 0.1776 | | | 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: 59398 ave 59398 max 59398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59398 Ave neighs/atom = 512.052 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 : 1177301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177301 -1581.5605 -1581.5605 -859.84003 247.93427 -41.037259 -2786.4171 -1581.5605 0 1177400 -1581.5649 -1581.5649 49.539781 -206.81849 238.80638 116.63145 -1581.5649 0 1177500 -1581.565 -1581.565 -1.2746716 -2.4917688 -1.5186142 0.18636824 -1581.565 0 1177600 -1581.565 -1581.565 0.36450312 0.44690555 -0.99870752 1.6453113 -1581.565 0 1177700 -1581.565 -1581.565 0.11538309 0.55246464 -0.37546282 0.16914746 -1581.565 0 1177800 -1581.565 -1581.565 0.029561165 0.08175047 -0.20043455 0.20736757 -1581.565 0 1177900 -1581.565 -1581.565 0.028723816 0.1971205 -0.014544203 -0.096404849 -1581.565 0 1178000 -1581.565 -1581.565 0.018894174 -0.019624482 0.12944606 -0.053139053 -1581.565 0 1178100 -1581.565 -1581.565 0.00084492158 -0.0048448108 -0.0019980288 0.0093776044 -1581.565 0 1178200 -1581.565 -1581.565 1.0882334e-05 -1.9373225e-05 3.6060911e-05 1.5959318e-05 -1581.565 0 1178273 -1581.565 -1581.565 2.1328173e-07 -1.2241788e-06 -2.9882979e-06 4.8523218e-06 -1581.565 0 Loop time of 1.7122 on 1 procs for 972 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.56051438 -1581.56495537 -1581.56495537 Force two-norm initial, final = 3.33872 6.80731e-09 Force max component initial, final = 3.21864 5.60499e-09 Final line search alpha, max atom move = 1 5.60499e-09 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3165 | 1.3165 | 1.3165 | 0.0 | 76.89 Neigh | 0.16595 | 0.16595 | 0.16595 | 0.0 | 9.69 Comm | 0.063853 | 0.063853 | 0.063853 | 0.0 | 3.73 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0010934 | 0.0010934 | 0.0010934 | 0.0 | 0.06 Other | | 0.1646 | | | 9.61 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: 59360 ave 59360 max 59360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59360 Ave neighs/atom = 511.724 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 : 1178273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178273 -1581.8486 -1581.8486 -1371.3914 349.63963 -34.908268 -4428.9056 -1581.8486 0 1178300 -1581.8588 -1581.8588 -241.13543 -1020.9372 -331.13806 628.66896 -1581.8588 0 1178400 -1581.8601 -1581.8601 10.363258 58.998549 -43.280969 15.372193 -1581.8601 0 1178500 -1581.8601 -1581.8601 0.71207227 0.66564085 0.80963255 0.6609434 -1581.8601 0 1178600 -1581.8601 -1581.8601 -0.065602066 -0.11921515 -0.19012784 0.11253679 -1581.8601 0 1178700 -1581.8601 -1581.8601 -0.28940035 -0.18398819 1.1663262 -1.8505391 -1581.8601 0 1178800 -1581.8601 -1581.8601 -0.13818118 -0.26509809 -0.16233516 0.012889698 -1581.8601 0 1178900 -1581.8601 -1581.8601 0.0089169344 -0.011266865 0.0028843551 0.035133314 -1581.8601 0 1179000 -1581.8601 -1581.8601 0.00015071157 6.1429719e-05 0.00024049504 0.00015020994 -1581.8601 0 1179100 -1581.8601 -1581.8601 8.475551e-07 1.3538797e-06 4.1151078e-07 7.7727483e-07 -1581.8601 0 1179102 -1581.8601 -1581.8601 1.8618588e-07 -5.9733621e-07 1.2837594e-06 -1.2786554e-07 -1581.8601 0 Loop time of 1.52806 on 1 procs for 829 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 = -1581.8486296 -1581.8600778 -1581.8600778 Force two-norm initial, final = 5.30268 1.82362e-09 Force max component initial, final = 5.11532 1.48247e-09 Final line search alpha, max atom move = 1 1.48247e-09 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1408 | 1.1408 | 1.1408 | 0.0 | 74.66 Neigh | 0.18739 | 0.18739 | 0.18739 | 0.0 | 12.26 Comm | 0.057752 | 0.057752 | 0.057752 | 0.0 | 3.78 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0014462 | 0.0014462 | 0.0014462 | 0.0 | 0.09 Other | | 0.1404 | | | 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: 59376 ave 59376 max 59376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59376 Ave neighs/atom = 511.862 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 : 1179102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179102 -1582.2511 -1582.2511 -1882.1872 492.90899 -93.183735 -6046.2868 -1582.2511 0 1179200 -1582.2725 -1582.2725 55.271561 22.449152 64.731772 78.633759 -1582.2725 0 1179300 -1582.2729 -1582.2729 2.6033899 6.5481601 26.892622 -25.630613 -1582.2729 0 1179400 -1582.2729 -1582.2729 -4.2151474 -5.1567866 1.6140857 -9.1027414 -1582.2729 0 1179500 -1582.2729 -1582.2729 -2.8390996 -4.8562918 -2.7614747 -0.89953215 -1582.2729 0 1179600 -1582.2729 -1582.2729 -0.47955979 -0.23125748 -0.89820496 -0.30921693 -1582.2729 0 1179700 -1582.2729 -1582.2729 0.00025441935 0.00011814001 0.00012443561 0.00052068245 -1582.2729 0 1179800 -1582.2729 -1582.2729 -9.0268241e-07 5.4831373e-06 -3.9701952e-07 -7.794165e-06 -1582.2729 0 1179900 -1582.2729 -1582.2729 -9.4192326e-08 2.6320698e-07 1.186624e-08 -5.576502e-07 -1582.2729 0 1179955 -1582.2729 -1582.2729 1.7899417e-08 1.3106101e-08 4.2230079e-08 -1.6379299e-09 -1582.2729 0 Loop time of 1.87934 on 1 procs for 853 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 = -1582.25108008 -1582.27286234 -1582.27286234 Force two-norm initial, final = 7.24189 6.75218e-11 Force max component initial, final = 6.98206 4.87547e-11 Final line search alpha, max atom move = 1 4.87547e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3268 | 1.3268 | 1.3268 | 0.0 | 70.60 Neigh | 0.31522 | 0.31522 | 0.31522 | 0.0 | 16.77 Comm | 0.091833 | 0.091833 | 0.091833 | 0.0 | 4.89 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.05 Other | | 0.1443 | | | 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: 59376 ave 59376 max 59376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59376 Ave neighs/atom = 511.862 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 : 1179955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179955 -1582.7735 -1582.7735 -2360.944 589.87819 -83.310656 -7589.3997 -1582.7735 0 1180000 -1582.8068 -1582.8068 -177.70309 280.81957 -1096.4767 282.54784 -1582.8068 0 1180100 -1582.8087 -1582.8087 1.2371009 -4.7218499 8.5919361 -0.15878355 -1582.8087 0 1180200 -1582.8089 -1582.8089 3.2585314 6.7922108 -0.28816413 3.2715477 -1582.8089 0 1180300 -1582.8089 -1582.8089 0.97214685 1.1663719 0.10404672 1.6460219 -1582.8089 0 1180400 -1582.8089 -1582.8089 0.20207182 0.28324296 -0.43909847 0.76207098 -1582.8089 0 1180500 -1582.8089 -1582.8089 -0.032902317 0.095300632 -0.38335837 0.18935078 -1582.8089 0 1180600 -1582.8089 -1582.8089 0.058224569 0.0035766092 0.43031581 -0.25921871 -1582.8089 0 1180700 -1582.8089 -1582.8089 -0.0041594136 -0.006864563 -0.012748676 0.0071349983 -1582.8089 0 1180800 -1582.8089 -1582.8089 0.001991497 0.0028990372 -0.0039049113 0.006980365 -1582.8089 0 1180900 -1582.8089 -1582.8089 0.00049913516 0.00025547431 0.0011320782 0.00010985293 -1582.8089 0 1181000 -1582.8089 -1582.8089 1.1898709e-05 4.4752925e-06 6.9307287e-06 2.4290107e-05 -1582.8089 0 1181005 -1582.8089 -1582.8089 -0.00010999873 -0.00015241269 -5.4379518e-05 -0.00012320398 -1582.8089 0 Loop time of 1.87623 on 1 procs for 1050 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 = -1582.77352042 -1582.80886476 -1582.80886476 Force two-norm initial, final = 9.09175 2.39952e-07 Force max component initial, final = 8.76174 1.75893e-07 Final line search alpha, max atom move = 1 1.75893e-07 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4243 | 1.4243 | 1.4243 | 0.0 | 75.91 Neigh | 0.20263 | 0.20263 | 0.20263 | 0.0 | 10.80 Comm | 0.070571 | 0.070571 | 0.070571 | 0.0 | 3.76 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.01 Modify | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 0.07 Other | | 0.1772 | | | 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: 59376 ave 59376 max 59376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59376 Ave neighs/atom = 511.862 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 : 1181005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181005 -1583.4216 -1583.4216 -2917.7549 568.37125 -124.16679 -9197.4691 -1583.4216 0 1181100 -1583.4737 -1583.4737 101.82607 241.55562 -134.0344 197.95699 -1583.4737 0 1181200 -1583.4742 -1583.4742 -17.212997 -46.379415 -14.757837 9.4982617 -1583.4742 0 1181300 -1583.4742 -1583.4742 -1.0910574 18.199698 -5.2677557 -16.205114 -1583.4742 0 1181400 -1583.4743 -1583.4743 5.1956338 3.5902963 8.8390467 3.1575585 -1583.4743 0 1181500 -1583.4743 -1583.4743 0.10887941 0.13998882 0.066525185 0.12012424 -1583.4743 0 1181505 -1583.4743 -1583.4743 -0.00061606432 0.0049449753 -0.014580003 0.0077868352 -1583.4743 0 Loop time of 1.0728 on 1 procs for 500 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1583.42160927 -1583.47425162 -1583.47425162 Force two-norm initial, final = 11.0051 3.15346e-05 Force max component initial, final = 10.6148 1.68208e-05 Final line search alpha, max atom move = 1 1.68208e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67479 | 0.67479 | 0.67479 | 0.0 | 62.90 Neigh | 0.26748 | 0.26748 | 0.26748 | 0.0 | 24.93 Comm | 0.044235 | 0.044235 | 0.044235 | 0.0 | 4.12 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.05 Other | | 0.08563 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59423 ave 59423 max 59423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59423 Ave neighs/atom = 512.267 Neighbor list builds = 228 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 : 1181505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181505 -1584.2011 -1584.2011 -3414.8895 554.53548 -103.77535 -10695.429 -1584.2011 0 1181600 -1584.2737 -1584.2737 113.45681 288.54658 -1042.504 1094.3278 -1584.2737 0 1181700 -1584.274 -1584.274 3.7055886 3.7038355 5.2559088 2.1570215 -1584.274 0 1181800 -1584.2741 -1584.2741 5.2291347 4.7403116 -11.170582 22.117674 -1584.2741 0 1181900 -1584.2741 -1584.2741 0.14550954 0.27688524 -0.39246161 0.552105 -1584.2741 0 1182000 -1584.2741 -1584.2741 0.10938843 1.5517099 0.21708173 -1.4406264 -1584.2741 0 1182100 -1584.2741 -1584.2741 -0.50474463 -0.62057771 -1.1986531 0.30499689 -1584.2741 0 1182200 -1584.2741 -1584.2741 -0.19636321 -0.056888198 0.011392438 -0.54359388 -1584.2741 0 1182300 -1584.2741 -1584.2741 -0.15109583 0.28111355 -0.36958311 -0.36481792 -1584.2741 0 1182400 -1584.2741 -1584.2741 0.031349833 -0.05598988 0.051949509 0.098089871 -1584.2741 0 1182500 -1584.2741 -1584.2741 0.018072575 0.085156525 -0.0087351257 -0.022203674 -1584.2741 0 1182600 -1584.2741 -1584.2741 -6.1960386e-05 -0.00068085186 5.709981e-05 0.00043787089 -1584.2741 0 1182700 -1584.2741 -1584.2741 8.2166636e-07 -1.1155243e-06 -1.4282909e-06 5.0088143e-06 -1584.2741 0 1182800 -1584.2741 -1584.2741 1.0057795e-07 9.2451146e-08 7.8946992e-08 1.303357e-07 -1584.2741 0 1182863 -1584.2741 -1584.2741 -2.1630218e-08 2.0611843e-08 -1.3622225e-08 -7.1880273e-08 -1584.2741 0 Loop time of 2.41628 on 1 procs for 1358 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1584.2011154 -1584.27405388 -1584.27405388 Force two-norm initial, final = 12.7935 1.12203e-10 Force max component initial, final = 12.3387 8.29243e-11 Final line search alpha, max atom move = 1 8.29243e-11 Iterations, force evaluations = 1358 2716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8135 | 1.8135 | 1.8135 | 0.0 | 75.06 Neigh | 0.27906 | 0.27906 | 0.27906 | 0.0 | 11.55 Comm | 0.09205 | 0.09205 | 0.09205 | 0.0 | 3.81 Output | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.01 Modify | 0.0015101 | 0.0015101 | 0.0015101 | 0.0 | 0.06 Other | | 0.2298 | | | 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: 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 = 242 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182863 -1585.1152 -1585.1152 -3929.2438 417.94159 -98.83204 -12106.841 -1585.1152 0 1182900 -1585.2041 -1585.2041 -1714.5065 -2086.663 -2663.3254 -393.53118 -1585.2041 0 1183000 -1585.2107 -1585.2107 96.163113 82.840606 150.32078 55.327955 -1585.2107 0 1183100 -1585.2108 -1585.2108 0.79746443 43.696273 -23.582727 -17.721153 -1585.2108 0 1183200 -1585.2108 -1585.2108 4.9314076 8.1163105 -4.8947156 11.572628 -1585.2108 0 1183300 -1585.2108 -1585.2108 0.15470824 -1.0103018 -0.13118406 1.6056106 -1585.2108 0 1183400 -1585.2108 -1585.2108 0.43462173 -0.55991649 0.9677718 0.89600989 -1585.2108 0 1183500 -1585.2108 -1585.2108 0.3923509 0.74396979 0.73737836 -0.30429545 -1585.2108 0 1183600 -1585.2108 -1585.2108 0.42060307 1.0369626 -0.22327425 0.44812086 -1585.2108 0 1183700 -1585.2108 -1585.2108 0.0092841583 0.011927189 0.0092664459 0.0066588398 -1585.2108 0 1183800 -1585.2108 -1585.2108 5.7233119e-05 -0.00038882023 -7.3882487e-05 0.00063440208 -1585.2108 0 1183900 -1585.2108 -1585.2108 4.7805902e-05 6.2444187e-05 5.766128e-05 2.3312239e-05 -1585.2108 0 1184000 -1585.2108 -1585.2108 -4.6659917e-08 5.3017958e-08 -6.8438909e-08 -1.245588e-07 -1585.2108 0 1184052 -1585.2108 -1585.2108 1.6004872e-08 -4.9596579e-08 4.856984e-08 4.9041355e-08 -1585.2108 0 Loop time of 2.16999 on 1 procs for 1189 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1585.11519251 -1585.21078912 -1585.21078912 Force two-norm initial, final = 14.4754 1.33741e-10 Force max component initial, final = 13.9605 5.71561e-11 Final line search alpha, max atom move = 1 5.71561e-11 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6266 | 1.6266 | 1.6266 | 0.0 | 74.96 Neigh | 0.25481 | 0.25481 | 0.25481 | 0.0 | 11.74 Comm | 0.082447 | 0.082447 | 0.082447 | 0.0 | 3.80 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.02 Modify | 0.0013211 | 0.0013211 | 0.0013211 | 0.0 | 0.06 Other | | 0.2045 | | | 9.43 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: 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 = 224 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184052 -1586.1621 -1586.1621 -4325.8248 296.71921 14.527028 -13288.721 -1586.1621 0 1184100 -1586.2732 -1586.2732 -421.95666 -375.51901 -1001.3609 111.00989 -1586.2732 0 1184200 -1586.2799 -1586.2799 37.525572 276.58838 -331.34447 167.3328 -1586.2799 0 1184300 -1586.2801 -1586.2801 -25.771983 -42.512326 -6.9746611 -27.828961 -1586.2801 0 1184400 -1586.2801 -1586.2801 3.3085814 0.062293584 3.3623878 6.5010627 -1586.2801 0 1184500 -1586.2801 -1586.2801 0.98936215 -0.55366173 4.5198872 -0.99813898 -1586.2801 0 1184600 -1586.2801 -1586.2801 0.64776772 0.70433171 1.4093584 -0.17038699 -1586.2801 0 1184700 -1586.2801 -1586.2801 -1.0185614 -1.5387235 -1.5480666 0.031106057 -1586.2801 0 1184800 -1586.2801 -1586.2801 0.049615425 -0.10934844 0.09519248 0.16300223 -1586.2801 0 1184900 -1586.2801 -1586.2801 2.5131935e-05 -0.0016845758 0.0025524509 -0.00079247929 -1586.2801 0 1185000 -1586.2801 -1586.2801 -5.108226e-06 2.9318964e-05 -1.8529503e-05 -2.611414e-05 -1586.2801 0 1185031 -1586.2801 -1586.2801 5.5650276e-07 -1.8784629e-05 1.2207728e-05 8.246409e-06 -1586.2801 0 Loop time of 1.86643 on 1 procs for 979 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1586.16211175 -1586.28009039 -1586.28009039 Force two-norm initial, final = 15.891 2.81375e-08 Force max component initial, final = 15.3153 2.16351e-08 Final line search alpha, max atom move = 1 2.16351e-08 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3257 | 1.3257 | 1.3257 | 0.0 | 71.03 Neigh | 0.30316 | 0.30316 | 0.30316 | 0.0 | 16.24 Comm | 0.072327 | 0.072327 | 0.072327 | 0.0 | 3.88 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.06 Other | | 0.1639 | | | 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 266 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185031 -1587.3225 -1587.3225 -4747.2886 -72.783352 43.814142 -14212.897 -1587.3225 0 1185100 -1587.4557 -1587.4557 -357.08367 631.96906 -1276.9875 -426.23261 -1587.4557 0 1185200 -1587.4603 -1587.4603 104.57463 15.573461 -48.664326 346.81475 -1587.4603 0 1185300 -1587.4604 -1587.4604 -18.493855 -2.6419199 -36.613117 -16.226528 -1587.4604 0 1185400 -1587.4604 -1587.4604 -3.0147306 -9.1782914 -0.70939453 0.84349402 -1587.4604 0 1185500 -1587.4604 -1587.4604 0.79367919 5.0780897 -5.1514496 2.4543974 -1587.4604 0 1185600 -1587.4604 -1587.4604 0.48070575 2.1444878 -0.63232135 -0.070049231 -1587.4604 0 1185700 -1587.4604 -1587.4604 0.043867392 0.44280792 0.19693718 -0.50814293 -1587.4604 0 1185800 -1587.4604 -1587.4604 0.0017085058 0.0080612547 -0.013521456 0.010585719 -1587.4604 0 1185897 -1587.4604 -1587.4604 -0.0011601955 -0.0064953788 0.0013184361 0.0016963561 -1587.4604 0 Loop time of 1.7257 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1587.32250113 -1587.46038895 -1587.46038895 Force two-norm initial, final = 16.9965 7.99698e-06 Force max component initial, final = 16.3712 7.47641e-06 Final line search alpha, max atom move = 1 7.47641e-06 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1875 | 1.1875 | 1.1875 | 0.0 | 68.81 Neigh | 0.32145 | 0.32145 | 0.32145 | 0.0 | 18.63 Comm | 0.067802 | 0.067802 | 0.067802 | 0.0 | 3.93 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.06 Other | | 0.1477 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 270 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 : 1185897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185897 -1588.5575 -1588.5575 -4895.9777 -514.27914 286.76405 -14460.418 -1588.5575 0 1185900 -1588.5765 -1588.5765 1363.4505 -5394.3301 -7116.0548 16600.736 -1588.5765 0 1186000 -1588.7029 -1588.7029 93.899794 57.230833 103.85484 120.61371 -1588.7029 0 1186100 -1588.7034 -1588.7034 17.466136 56.855194 -34.369102 29.912317 -1588.7034 0 1186200 -1588.7034 -1588.7034 -6.9966674 -8.8148656 -4.8434914 -7.3316453 -1588.7034 0 1186300 -1588.7034 -1588.7034 3.6742228 -1.6734167 -4.2634222 16.959507 -1588.7034 0 1186400 -1588.7034 -1588.7034 0.099069055 0.34014754 -0.21010626 0.16716588 -1588.7034 0 1186500 -1588.7034 -1588.7034 -0.31924773 0.52385055 -1.1382915 -0.3433022 -1588.7034 0 1186600 -1588.7034 -1588.7034 0.01404195 0.006667814 0.028434901 0.0070231334 -1588.7034 0 1186700 -1588.7034 -1588.7034 -6.6829171e-07 0.00013717505 -3.66345e-05 -0.00010254542 -1588.7034 0 1186800 -1588.7034 -1588.7034 5.219015e-06 6.7132267e-06 1.3488494e-05 -4.5446754e-06 -1588.7034 0 1186853 -1588.7034 -1588.7034 1.0071551e-07 -1.3727199e-07 1.0530858e-07 3.3410994e-07 -1588.7034 0 Loop time of 1.87707 on 1 procs for 956 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1588.55753954 -1588.70344428 -1588.70344428 Force two-norm initial, final = 17.3196 4.48105e-10 Force max component initial, final = 16.6463 3.84644e-10 Final line search alpha, max atom move = 1 3.84644e-10 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3148 | 1.3148 | 1.3148 | 0.0 | 70.05 Neigh | 0.32347 | 0.32347 | 0.32347 | 0.0 | 17.23 Comm | 0.073123 | 0.073123 | 0.073123 | 0.0 | 3.90 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.02 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.06 Other | | 0.1643 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1186853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186853 -1589.787 -1589.787 -4776.1165 -1100.1462 612.05049 -13840.254 -1589.787 0 1186900 -1589.9173 -1589.9173 66.576241 -691.25973 187.48176 703.50669 -1589.9173 0 1187000 -1589.923 -1589.923 -117.23447 -284.57945 -157.74004 90.616079 -1589.923 0 1187100 -1589.9231 -1589.9231 7.6804971 43.087584 -27.286552 7.2404594 -1589.9231 0 1187200 -1589.9231 -1589.9231 -12.602653 -13.950349 -1.4660251 -22.391586 -1589.9231 0 1187300 -1589.9231 -1589.9231 0.09993923 -0.94030763 0.66985851 0.57026681 -1589.9231 0 1187400 -1589.9231 -1589.9231 -0.24777177 0.15349326 -0.58223072 -0.31457785 -1589.9231 0 1187500 -1589.9231 -1589.9231 0.20151608 0.10758955 0.37027091 0.12668776 -1589.9231 0 1187600 -1589.9231 -1589.9231 2.8992089e-06 -7.130209e-05 9.335835e-05 -1.3358633e-05 -1589.9231 0 1187700 -1589.9231 -1589.9231 -2.9080559e-07 -4.1022053e-07 -1.8961847e-06 1.4339885e-06 -1589.9231 0 1187800 -1589.9231 -1589.9231 -1.5243824e-07 4.6215246e-07 -1.0179684e-07 -8.1767035e-07 -1589.9231 0 1187834 -1589.9231 -1589.9231 1.2770388e-07 -9.0725137e-09 1.4258229e-07 2.4960187e-07 -1589.9231 0 Loop time of 1.88073 on 1 procs for 981 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.78700963 -1589.92311182 -1589.92311182 Force two-norm initial, final = 16.639 3.3349e-10 Force max component initial, final = 15.9229 2.87189e-10 Final line search alpha, max atom move = 1 2.87189e-10 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3111 | 1.3111 | 1.3111 | 0.0 | 69.71 Neigh | 0.33447 | 0.33447 | 0.33447 | 0.0 | 17.78 Comm | 0.07359 | 0.07359 | 0.07359 | 0.0 | 3.91 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.06 Other | | 0.1602 | | | 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: 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 = 301 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187834 -1590.888 -1590.888 -4231.4375 -1812.2116 1132.4272 -12014.528 -1590.888 0 1187900 -1590.9875 -1590.9875 47.36904 -89.755884 371.12425 -139.26125 -1590.9875 0 1188000 -1590.9899 -1590.9899 -10.368226 -35.945354 -23.012176 27.852853 -1590.9899 0 1188100 -1590.9899 -1590.9899 7.8438868 0.30170598 15.984068 7.245886 -1590.9899 0 1188200 -1590.9899 -1590.9899 4.5488552 4.770612 5.3553564 3.5205972 -1590.9899 0 1188300 -1590.9899 -1590.9899 1.0087061 1.6583237 -0.31118499 1.6789796 -1590.9899 0 1188400 -1590.9899 -1590.9899 0.30542307 0.60717563 0.15786997 0.1512236 -1590.9899 0 1188500 -1590.9899 -1590.9899 0.2229809 0.63290064 0.080183982 -0.044141925 -1590.9899 0 1188600 -1590.9899 -1590.9899 0.096684198 0.30971444 -0.16642242 0.14676057 -1590.9899 0 1188700 -1590.9899 -1590.9899 0.023328537 0.022440756 0.0031274818 0.044417375 -1590.9899 0 1188703 -1590.9899 -1590.9899 -0.00031621521 -0.0055051938 0.0036457335 0.0009108147 -1590.9899 0 Loop time of 1.70577 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.88796879 -1590.98989773 -1590.98989773 Force two-norm initial, final = 14.6023 1.94991e-05 Force max component initial, final = 13.8148 6.32686e-06 Final line search alpha, max atom move = 1 6.32686e-06 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2042 | 1.2042 | 1.2042 | 0.0 | 70.59 Neigh | 0.2835 | 0.2835 | 0.2835 | 0.0 | 16.62 Comm | 0.065994 | 0.065994 | 0.065994 | 0.0 | 3.87 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.06 Other | | 0.1508 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 242 Dangerous builds = 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 : 1188703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188703 -1591.7006 -1591.7006 -3028.4543 -2426.7302 1842.4906 -8501.1232 -1591.7006 0 1188800 -1591.7518 -1591.7518 -426.69967 267.45745 -744.19382 -803.36263 -1591.7518 0 1188900 -1591.7521 -1591.7521 11.005274 40.331845 -18.17193 10.855906 -1591.7521 0 1189000 -1591.7521 -1591.7521 12.002991 20.074812 1.5714327 14.362728 -1591.7521 0 1189100 -1591.7521 -1591.7521 -3.3788269 -6.0932483 -0.081333996 -3.9618983 -1591.7521 0 1189200 -1591.7521 -1591.7521 -0.091101044 -0.63745528 -0.99154731 1.3556995 -1591.7521 0 1189300 -1591.7521 -1591.7521 -0.16995231 -0.60068656 -0.15019478 0.24102442 -1591.7521 0 1189400 -1591.7521 -1591.7521 0.0064964757 -0.0013173103 -0.035087537 0.055894274 -1591.7521 0 1189500 -1591.7521 -1591.7521 0.00017583022 -0.0019261263 0.0054439416 -0.0029903247 -1591.7521 0 1189600 -1591.7521 -1591.7521 8.8353046e-06 -2.1012759e-05 3.5226012e-05 1.2292661e-05 -1591.7521 0 1189700 -1591.7521 -1591.7521 -5.6330436e-08 4.1450488e-08 -2.8697559e-07 7.6533794e-08 -1591.7521 0 1189800 -1591.7521 -1591.7521 1.1666681e-07 9.9977057e-08 1.5118673e-07 9.883663e-08 -1591.7521 0 1189861 -1591.7521 -1591.7521 1.3672034e-08 1.4875359e-08 1.2066955e-08 1.4073789e-08 -1591.7521 0 Loop time of 2.2064 on 1 procs for 1158 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.70060124 -1591.75213109 -1591.75213109 Force two-norm initial, final = 10.7858 3.91035e-11 Force max component initial, final = 9.77043 1.70918e-11 Final line search alpha, max atom move = 1 1.70918e-11 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.577 | 1.577 | 1.577 | 0.0 | 71.48 Neigh | 0.34643 | 0.34643 | 0.34643 | 0.0 | 15.70 Comm | 0.085698 | 0.085698 | 0.085698 | 0.0 | 3.88 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0013957 | 0.0013957 | 0.0013957 | 0.0 | 0.06 Other | | 0.1956 | | | 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: 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 = 296 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189861 -1592.0917 -1592.0917 -1617.0865 -3095.1571 2456.8126 -4212.915 -1592.0917 0 1189900 -1592.1024 -1592.1024 -93.085652 142.25482 -42.920353 -378.59142 -1592.1024 0 1190000 -1592.1033 -1592.1033 68.891956 96.798099 20.980643 88.897125 -1592.1033 0 1190100 -1592.1033 -1592.1033 -5.2466585 -5.3799402 -3.754165 -6.6058703 -1592.1033 0 1190200 -1592.1033 -1592.1033 -2.0633625 1.9601389 -4.9201279 -3.2300986 -1592.1033 0 1190300 -1592.1033 -1592.1033 -0.07553452 -0.094389153 -0.085102431 -0.047111977 -1592.1033 0 1190400 -1592.1033 -1592.1033 0.012081808 0.0047185953 0.079918195 -0.048391365 -1592.1033 0 1190500 -1592.1033 -1592.1033 -0.0030147577 0.0026275256 -0.0028778336 -0.0087939651 -1592.1033 0 1190600 -1592.1033 -1592.1033 -0.00020394692 3.0616568e-06 -0.00035873021 -0.0002561722 -1592.1033 0 1190700 -1592.1033 -1592.1033 2.7719988e-07 3.5299188e-07 6.3660542e-07 -1.5799767e-07 -1592.1033 0 1190750 -1592.1033 -1592.1033 4.206119e-08 8.8850479e-08 -1.3757479e-10 3.7470667e-08 -1592.1033 0 Loop time of 1.61374 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.09168585 -1592.10333715 -1592.10333715 Force two-norm initial, final = 6.77919 1.32457e-10 Force max component initial, final = 4.84042 1.02085e-10 Final line search alpha, max atom move = 1 1.02085e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2097 | 1.2097 | 1.2097 | 0.0 | 74.96 Neigh | 0.19078 | 0.19078 | 0.19078 | 0.0 | 11.82 Comm | 0.061133 | 0.061133 | 0.061133 | 0.0 | 3.79 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.06 Other | | 0.1509 | | | 9.35 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: 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 = 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 : 1190750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190750 -1592.0367 -1592.0367 278.13064 -3108.6463 3063.4178 879.62036 -1592.0367 0 1190800 -1592.0379 -1592.0379 160.74533 186.50511 162.85825 132.87262 -1592.0379 0 1190900 -1592.0379 -1592.0379 -0.098220233 2.3718026 -4.3349076 1.6684443 -1592.0379 0 1191000 -1592.0379 -1592.0379 -0.60481828 -0.62909052 -1.2044209 0.019056593 -1592.0379 0 1191100 -1592.0379 -1592.0379 0.48873974 -0.21315179 1.4308707 0.24850032 -1592.0379 0 1191200 -1592.0379 -1592.0379 0.051828498 0.34791258 -0.08771246 -0.10471463 -1592.0379 0 1191300 -1592.0379 -1592.0379 0.0088588595 -0.040708956 0.09947616 -0.032190626 -1592.0379 0 1191400 -1592.0379 -1592.0379 -0.0013970811 0.0026021623 -0.022352921 0.015559516 -1592.0379 0 1191500 -1592.0379 -1592.0379 -0.0048487363 -0.026127676 -0.058839506 0.070420972 -1592.0379 0 1191575 -1592.0379 -1592.0379 2.0528499e-05 0.0002665414 0.00010150299 -0.00030645889 -1592.0379 0 Loop time of 1.42282 on 1 procs for 825 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.03666005 -1592.03792511 -1592.03792511 Force two-norm initial, final = 5.12345 6.27432e-07 Force max component initial, final = 3.57112 3.52046e-07 Final line search alpha, max atom move = 1 3.52046e-07 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1397 | 1.1397 | 1.1397 | 0.0 | 80.10 Neigh | 0.08441 | 0.08441 | 0.08441 | 0.0 | 5.93 Comm | 0.052059 | 0.052059 | 0.052059 | 0.0 | 3.66 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.07 Other | | 0.1455 | | | 10.23 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: 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 = 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 : 1191575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191575 -1591.6386 -1591.6386 1685.5017 -3025.8296 3303.024 4779.3106 -1591.6386 0 1191600 -1591.652 -1591.652 383.545 -351.46013 918.39934 583.6958 -1591.652 0 1191700 -1591.6534 -1591.6534 55.291193 28.34398 95.372496 42.157104 -1591.6534 0 1191800 -1591.6536 -1591.6536 -0.14156874 -38.684976 37.421591 0.83867843 -1591.6536 0 1191900 -1591.6536 -1591.6536 -0.34229409 -1.2532493 -1.7270356 1.9534026 -1591.6536 0 1191962 -1591.6536 -1591.6536 0.050779239 0.25238281 -0.071192392 -0.028852704 -1591.6536 0 Loop time of 0.808715 on 1 procs for 387 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.6385705 -1591.65359512 -1591.65359512 Force two-norm initial, final = 7.70615 0.000570532 Force max component initial, final = 5.49048 0.00029005 Final line search alpha, max atom move = 1 0.00029005 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50316 | 0.50316 | 0.50316 | 0.0 | 62.22 Neigh | 0.2092 | 0.2092 | 0.2092 | 0.0 | 25.87 Comm | 0.03379 | 0.03379 | 0.03379 | 0.0 | 4.18 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.06 Other | | 0.06203 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1191962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191962 -1591.0589 -1591.0589 2576.9785 -2678.927 3255.0935 7154.7691 -1591.0589 0 1192000 -1591.0884 -1591.0884 78.578125 -15.492537 111.77402 139.4529 -1591.0884 0 1192100 -1591.0899 -1591.0899 -47.599307 2.8050586 -87.971833 -57.631148 -1591.0899 0 1192200 -1591.0902 -1591.0902 14.791771 21.921138 5.0816996 17.372475 -1591.0902 0 1192300 -1591.0902 -1591.0902 3.4648295 9.9012355 4.5082638 -4.0150108 -1591.0902 0 1192400 -1591.0902 -1591.0902 0.03676409 -0.055277261 0.14379911 0.021770418 -1591.0902 0 1192500 -1591.0902 -1591.0902 0.048983409 0.059904668 0.047613469 0.039432091 -1591.0902 0 1192600 -1591.0902 -1591.0902 0.014756034 -0.045345765 0.077449496 0.012164371 -1591.0902 0 1192700 -1591.0902 -1591.0902 0.0028909029 -0.0023359539 -0.0037702109 0.014778873 -1591.0902 0 1192800 -1591.0902 -1591.0902 0.001434673 0.00010621188 0.0016544441 0.0025433629 -1591.0902 0 1192900 -1591.0902 -1591.0902 -8.1959002e-08 -2.20738e-06 1.9700727e-06 -8.5697368e-09 -1591.0902 0 1193000 -1591.0902 -1591.0902 6.4471349e-07 2.4260177e-07 1.0697484e-06 6.2179032e-07 -1591.0902 0 1193100 -1591.0902 -1591.0902 -1.2401879e-07 -1.2199198e-07 -5.7772675e-08 -1.9229171e-07 -1591.0902 0 1193130 -1591.0902 -1591.0902 5.7488479e-09 1.8102931e-09 -1.3352434e-08 2.8788685e-08 -1591.0902 0 Loop time of 2.09192 on 1 procs for 1168 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.05885873 -1591.09021076 -1591.09021076 Force two-norm initial, final = 9.85354 4.26771e-11 Force max component initial, final = 8.22066 3.30754e-11 Final line search alpha, max atom move = 1 3.30754e-11 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5861 | 1.5861 | 1.5861 | 0.0 | 75.82 Neigh | 0.22805 | 0.22805 | 0.22805 | 0.0 | 10.90 Comm | 0.078442 | 0.078442 | 0.078442 | 0.0 | 3.75 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Modify | 0.0013468 | 0.0013468 | 0.0013468 | 0.0 | 0.06 Other | | 0.1976 | | | 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: 59748 ave 59748 max 59748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59748 Ave neighs/atom = 515.069 Neighbor list builds = 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 : 1193130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193130 -1590.436 -1590.436 2841.9658 -2281.8506 2907.126 7900.6221 -1590.436 0 1193200 -1590.4726 -1590.4726 -113.94522 7.1152238 -489.46909 140.5182 -1590.4726 0 1193300 -1590.4734 -1590.4734 -94.176854 -43.965485 -72.171621 -166.39346 -1590.4734 0 1193400 -1590.4734 -1590.4734 5.77833 10.820105 -8.7888042 15.30369 -1590.4734 0 1193500 -1590.4734 -1590.4734 -0.7224912 -6.9281404 4.2667066 0.4939602 -1590.4734 0 1193600 -1590.4734 -1590.4734 0.18088638 0.15718161 0.0040390127 0.38143852 -1590.4734 0 1193700 -1590.4734 -1590.4734 0.24441231 0.89655112 -0.25707931 0.093765111 -1590.4734 0 1193800 -1590.4734 -1590.4734 -0.0019466684 0.023689687 0.031994692 -0.061524385 -1590.4734 0 1193900 -1590.4734 -1590.4734 2.6049765e-06 7.2695646e-05 -7.5266653e-05 1.0385936e-05 -1590.4734 0 1194000 -1590.4734 -1590.4734 3.2694578e-08 -3.7093824e-07 6.3243866e-07 -1.6341668e-07 -1590.4734 0 1194044 -1590.4734 -1590.4734 -5.6227568e-07 -8.68183e-07 -1.6120739e-07 -6.5743664e-07 -1590.4734 0 Loop time of 1.72029 on 1 procs for 914 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.43597146 -1590.47341349 -1590.47341349 Force two-norm initial, final = 10.3834 1.32502e-09 Force max component initial, final = 9.07979 9.98182e-10 Final line search alpha, max atom move = 1 9.98182e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2496 | 1.2496 | 1.2496 | 0.0 | 72.64 Neigh | 0.2459 | 0.2459 | 0.2459 | 0.0 | 14.29 Comm | 0.066185 | 0.066185 | 0.066185 | 0.0 | 3.85 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.06 Other | | 0.1574 | | | 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: 59780 ave 59780 max 59780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59780 Ave neighs/atom = 515.345 Neighbor list builds = 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 : 1194044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194044 -1589.8565 -1589.8565 2721.1627 -1856.2932 2437.1371 7582.6443 -1589.8565 0 1194100 -1589.889 -1589.889 -185.71311 -244.89605 -159.98615 -152.25713 -1589.889 0 1194200 -1589.8901 -1589.8901 -11.653148 -1.0759919 -2.7691241 -31.114327 -1589.8901 0 1194300 -1589.8901 -1589.8901 -37.780436 -28.359574 -14.982231 -69.999504 -1589.8901 0 1194400 -1589.8901 -1589.8901 1.3746484 1.1950081 1.7938569 1.1350801 -1589.8901 0 1194500 -1589.8901 -1589.8901 -2.8111616 -4.5533668 -1.2491123 -2.6310058 -1589.8901 0 1194574 -1589.8901 -1589.8901 0.020211059 -0.019795381 0.067831264 0.012597293 -1589.8901 0 Loop time of 1.03688 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.85649649 -1589.89008798 -1589.89008798 Force two-norm initial, final = 9.74451 0.000145587 Force max component initial, final = 8.71669 7.79914e-05 Final line search alpha, max atom move = 1 7.79914e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70615 | 0.70615 | 0.70615 | 0.0 | 68.10 Neigh | 0.20034 | 0.20034 | 0.20034 | 0.0 | 19.32 Comm | 0.041268 | 0.041268 | 0.041268 | 0.0 | 3.98 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.06 Other | | 0.08842 | | | 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: 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 = 175 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 : 1194574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194574 -1589.3676 -1589.3676 2307.0831 -1451.9414 1939.4073 6433.7834 -1589.3676 0 1194600 -1589.39 -1589.39 -417.74219 -1405.5281 716.54793 -564.24645 -1589.39 0 1194700 -1589.392 -1589.392 59.637545 115.88555 33.828976 29.198111 -1589.392 0 1194800 -1589.392 -1589.392 -0.19484306 -0.26911709 -1.7044068 1.3889947 -1589.392 0 1194900 -1589.392 -1589.392 0.29601738 0.043205971 0.56551571 0.27933046 -1589.392 0 1195000 -1589.392 -1589.392 0.63229915 0.73685584 0.84199228 0.31804934 -1589.392 0 1195100 -1589.392 -1589.392 -0.036598963 0.003168714 -0.17251162 0.059546019 -1589.392 0 1195200 -1589.392 -1589.392 0.05415242 -0.0033894898 0.2312938 -0.06544705 -1589.392 0 1195220 -1589.392 -1589.392 -0.11805899 -0.022439787 -0.16253492 -0.16920227 -1589.392 0 Loop time of 1.23786 on 1 procs for 646 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.36764609 -1589.39202856 -1589.39202856 Force two-norm initial, final = 8.19926 0.000354628 Force max component initial, final = 7.39794 0.000194552 Final line search alpha, max atom move = 1 0.000194552 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87513 | 0.87513 | 0.87513 | 0.0 | 70.70 Neigh | 0.20416 | 0.20416 | 0.20416 | 0.0 | 16.49 Comm | 0.048711 | 0.048711 | 0.048711 | 0.0 | 3.94 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.06 Other | | 0.1089 | | | 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: 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 = 181 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 : 1195220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195220 -1588.9951 -1588.9951 1803.4232 -994.83341 1448.6819 4956.421 -1588.9951 0 1195300 -1589.0094 -1589.0094 -419.28969 -186.48969 -437.57104 -633.80833 -1589.0094 0 1195400 -1589.0096 -1589.0096 28.041235 6.4192836 29.804205 47.900215 -1589.0096 0 1195500 -1589.0096 -1589.0096 -1.6335501 -1.7850314 -2.6847661 -0.43085297 -1589.0096 0 1195600 -1589.0096 -1589.0096 1.0206404 1.0251662 0.5524088 1.4843462 -1589.0096 0 1195700 -1589.0096 -1589.0096 0.095081628 0.16635044 0.37620385 -0.25730941 -1589.0096 0 1195800 -1589.0096 -1589.0096 0.1126847 0.097759345 0.16405766 0.076237079 -1589.0096 0 1195900 -1589.0096 -1589.0096 0.065308659 -0.0067289137 0.063041303 0.13961359 -1589.0096 0 1195943 -1589.0096 -1589.0096 -0.010939219 -0.011609147 -0.0102061 -0.011002409 -1589.0096 0 Loop time of 1.45377 on 1 procs for 723 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1588.99508211 -1589.00960024 -1589.00960024 Force two-norm initial, final = 6.27333 3.71093e-05 Force max component initial, final = 5.70047 1.33549e-05 Final line search alpha, max atom move = 1 1.33549e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0017 | 1.0017 | 1.0017 | 0.0 | 68.90 Neigh | 0.26664 | 0.26664 | 0.26664 | 0.0 | 18.34 Comm | 0.057366 | 0.057366 | 0.057366 | 0.0 | 3.95 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.06 Other | | 0.127 | | | 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: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 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 : 1195943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195943 -1588.7506 -1588.7506 1119.1348 -779.79677 900.26735 3236.9337 -1588.7506 0 1196000 -1588.7567 -1588.7567 -574.85679 -799.98211 -591.65452 -332.93375 -1588.7567 0 1196100 -1588.7569 -1588.7569 5.6615571 -0.54086781 10.312242 7.2132972 -1588.7569 0 1196200 -1588.7569 -1588.7569 -1.8525012 -5.7808268 -4.3102445 4.5335676 -1588.7569 0 1196300 -1588.7569 -1588.7569 -2.506514 -2.7484768 -4.4619391 -0.30912609 -1588.7569 0 1196400 -1588.7569 -1588.7569 -0.015320136 -0.0050387041 -0.12373847 0.082816761 -1588.7569 0 1196441 -1588.7569 -1588.7569 -0.021957991 -0.19438082 -0.14860355 0.27711039 -1588.7569 0 Loop time of 1.0147 on 1 procs for 498 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1588.75064413 -1588.75693782 -1588.75693782 Force two-norm initial, final = 4.11405 0.000449824 Force max component initial, final = 3.72352 0.000318761 Final line search alpha, max atom move = 1 0.000318761 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69887 | 0.69887 | 0.69887 | 0.0 | 68.87 Neigh | 0.18417 | 0.18417 | 0.18417 | 0.0 | 18.15 Comm | 0.040373 | 0.040373 | 0.040373 | 0.0 | 3.98 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.07 Other | | 0.09049 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 156 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196441 -1588.6405 -1588.6405 553.0742 -255.80913 413.71069 1501.321 -1588.6405 0 1196500 -1588.6419 -1588.6419 24.944392 58.016961 155.52179 -138.70558 -1588.6419 0 1196600 -1588.6419 -1588.6419 6.3662595 16.191291 2.8262407 0.081246584 -1588.6419 0 1196700 -1588.6419 -1588.6419 0.31769026 1.0414307 3.875775 -3.9641349 -1588.6419 0 1196800 -1588.6419 -1588.6419 0.085542706 -0.096149525 0.11486246 0.23791518 -1588.6419 0 1196900 -1588.6419 -1588.6419 4.981817e-05 0.00013755061 1.0994715e-05 9.0918609e-07 -1588.6419 0 1197000 -1588.6419 -1588.6419 1.2643144e-06 1.8977487e-07 2.0438651e-06 1.5593033e-06 -1588.6419 0 1197100 -1588.6419 -1588.6419 3.5882425e-07 -2.3133089e-07 2.2539131e-07 1.0824123e-06 -1588.6419 0 1197120 -1588.6419 -1588.6419 3.337652e-08 2.5372096e-08 6.0444826e-08 1.4312636e-08 -1588.6419 0 Loop time of 1.19705 on 1 procs for 679 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1588.64053412 -1588.64189098 -1588.64189098 Force two-norm initial, final = 1.88303 9.84119e-11 Force max component initial, final = 1.7272 6.95427e-11 Final line search alpha, max atom move = 1 6.95427e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90883 | 0.90883 | 0.90883 | 0.0 | 75.92 Neigh | 0.12848 | 0.12848 | 0.12848 | 0.0 | 10.73 Comm | 0.045369 | 0.045369 | 0.045369 | 0.0 | 3.79 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.07 Other | | 0.1134 | | | 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: 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 = 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 : 1197120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197120 -1588.6655 -1588.6655 -44.295981 78.046368 10.834599 -221.76891 -1588.6655 0 1197200 -1588.6655 -1588.6655 -0.78651252 -0.43896681 -0.61745516 -1.3031156 -1588.6655 0 1197300 -1588.6655 -1588.6655 2.5328341 0.36135905 1.7654366 5.4717067 -1588.6655 0 1197400 -1588.6655 -1588.6655 0.10121628 0.2702158 -0.18712468 0.22055771 -1588.6655 0 1197460 -1588.6655 -1588.6655 -0.01137794 -0.20666603 0.1789476 -0.0064153967 -1588.6655 0 Loop time of 0.580996 on 1 procs for 340 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1588.66550996 -1588.66554953 -1588.66554953 Force two-norm initial, final = 0.284807 0.000385586 Force max component initial, final = 0.25515 0.000237772 Final line search alpha, max atom move = 1 0.000237772 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45262 | 0.45262 | 0.45262 | 0.0 | 77.90 Neigh | 0.048374 | 0.048374 | 0.048374 | 0.0 | 8.33 Comm | 0.021569 | 0.021569 | 0.021569 | 0.0 | 3.71 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.07 Other | | 0.05797 | | | 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: 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 = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197460 -1588.8261 -1588.8261 -759.91901 359.33829 -575.22874 -2063.8666 -1588.8261 0 1197500 -1588.8285 -1588.8285 -65.464456 -239.13499 333.55437 -290.81274 -1588.8285 0 1197600 -1588.8287 -1588.8287 -11.821244 -28.370193 0.80539581 -7.8989338 -1588.8287 0 1197700 -1588.8287 -1588.8287 -1.7997759 -3.937132 4.0594738 -5.5216695 -1588.8287 0 1197800 -1588.8287 -1588.8287 -0.23784951 0.068578854 -0.34334755 -0.43877984 -1588.8287 0 1197900 -1588.8287 -1588.8287 0.0044931989 0.015747471 -0.015266827 0.012998953 -1588.8287 0 1198000 -1588.8287 -1588.8287 -0.010578103 -0.042171924 -0.012838976 0.023276591 -1588.8287 0 1198100 -1588.8287 -1588.8287 -0.00051149732 -0.0023030498 0.0008531632 -8.4605388e-05 -1588.8287 0 1198200 -1588.8287 -1588.8287 -4.9081158e-05 -6.6924979e-05 -3.6083387e-05 -4.4235109e-05 -1588.8287 0 1198295 -1588.8287 -1588.8287 8.1394891e-08 1.8243063e-07 1.0356892e-07 -4.1814874e-08 -1588.8287 0 Loop time of 1.48883 on 1 procs for 835 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1588.82611129 -1588.8286529 -1588.8286529 Force two-norm initial, final = 2.58658 3.63389e-10 Force max component initial, final = 2.37451 2.09869e-10 Final line search alpha, max atom move = 1 2.09869e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1249 | 1.1249 | 1.1249 | 0.0 | 75.55 Neigh | 0.16265 | 0.16265 | 0.16265 | 0.0 | 10.92 Comm | 0.057005 | 0.057005 | 0.057005 | 0.0 | 3.83 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.06 Other | | 0.1431 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 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 : 1198295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198295 -1589.1192 -1589.1192 -1261.7105 835.40067 -1011.9084 -3608.6239 -1589.1192 0 1198300 -1589.1248 -1589.1248 267.01399 1727.7319 -120.19077 -806.49914 -1589.1248 0 1198400 -1589.1274 -1589.1274 18.709306 110.84318 0.23511403 -54.950375 -1589.1274 0 1198500 -1589.1275 -1589.1275 -2.4332905 -9.3814791 -2.3184323 4.4000398 -1589.1275 0 1198600 -1589.1275 -1589.1275 -1.1737978 -1.4380061 -2.7813086 0.6979213 -1589.1275 0 1198700 -1589.1275 -1589.1275 0.0056350526 0.016174635 0.030405653 -0.029675129 -1589.1275 0 1198727 -1589.1275 -1589.1275 -0.002216648 -0.0038377709 0.0021190226 -0.0049311957 -1589.1275 0 Loop time of 0.844028 on 1 procs for 432 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.11922318 -1589.12749545 -1589.12749545 Force two-norm initial, final = 4.57827 9.56035e-06 Force max component initial, final = 4.15144 5.67307e-06 Final line search alpha, max atom move = 1 5.67307e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56623 | 0.56623 | 0.56623 | 0.0 | 67.09 Neigh | 0.17211 | 0.17211 | 0.17211 | 0.0 | 20.39 Comm | 0.034336 | 0.034336 | 0.034336 | 0.0 | 4.07 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.06 Other | | 0.07076 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1198727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198727 -1589.5359 -1589.5359 -1815.4186 1096.717 -1468.5717 -5074.4011 -1589.5359 0 1198800 -1589.5522 -1589.5522 201.51787 318.04914 118.16215 168.34231 -1589.5522 0 1198900 -1589.5525 -1589.5525 -91.969554 -72.365461 -88.711158 -114.83204 -1589.5525 0 1199000 -1589.5526 -1589.5526 1.1015203 7.5712349 -0.60895729 -3.6577168 -1589.5526 0 1199100 -1589.5526 -1589.5526 -0.06551855 -1.4882131 0.24547342 1.0461841 -1589.5526 0 1199200 -1589.5526 -1589.5526 -0.048915249 -0.75270448 0.46418967 0.14176907 -1589.5526 0 1199300 -1589.5526 -1589.5526 -0.047828984 -0.083443257 -0.30256316 0.24251947 -1589.5526 0 1199346 -1589.5526 -1589.5526 -0.03646181 0.24371964 -0.13595326 -0.21715182 -1589.5526 0 Loop time of 1.24274 on 1 procs for 619 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 = -1589.53590581 -1589.55255291 -1589.55255291 Force two-norm initial, final = 6.4333 0.00044286 Force max component initial, final = 5.83692 0.000280273 Final line search alpha, max atom move = 1 0.000280273 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85737 | 0.85737 | 0.85737 | 0.0 | 68.99 Neigh | 0.22298 | 0.22298 | 0.22298 | 0.0 | 17.94 Comm | 0.049649 | 0.049649 | 0.049649 | 0.0 | 4.00 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.06 Other | | 0.1118 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1199346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199346 -1590.0592 -1590.0592 -2272.6511 1416.4914 -1935.3809 -6299.0637 -1590.0592 0 1199400 -1590.0844 -1590.0844 -40.427831 -33.70203 91.540841 -179.1223 -1590.0844 0 1199500 -1590.0852 -1590.0852 -13.865516 -7.6407091 -10.518075 -23.437764 -1590.0852 0 1199600 -1590.0852 -1590.0852 2.8429496 1.5838703 4.1171827 2.8277959 -1590.0852 0 1199700 -1590.0852 -1590.0852 -0.3663842 -0.34112061 1.8027521 -2.560784 -1590.0852 0 1199800 -1590.0852 -1590.0852 -0.93068996 -2.1552641 -0.44361294 -0.19319283 -1590.0852 0 1199900 -1590.0852 -1590.0852 -0.071875932 -0.085517553 -0.035435165 -0.094675079 -1590.0852 0 1200000 -1590.0852 -1590.0852 0.0035903321 0.010269662 -0.0043834423 0.0048847764 -1590.0852 0 1200100 -1590.0852 -1590.0852 -0.00051908584 -0.00050717858 -0.00056178475 -0.00048829421 -1590.0852 0 1200200 -1590.0852 -1590.0852 -1.1147985e-08 -1.6889968e-07 7.3314527e-08 6.2141197e-08 -1590.0852 0 1200267 -1590.0852 -1590.0852 -2.0215639e-08 -2.6148329e-08 -1.1328922e-08 -2.3169665e-08 -1590.0852 0 Loop time of 1.63916 on 1 procs for 921 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.05924852 -1590.0851999 -1590.0851999 Force two-norm initial, final = 8.0316 4.95539e-11 Force max component initial, final = 7.24421 3.0062e-11 Final line search alpha, max atom move = 1 3.0062e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2417 | 1.2417 | 1.2417 | 0.0 | 75.76 Neigh | 0.17611 | 0.17611 | 0.17611 | 0.0 | 10.74 Comm | 0.062618 | 0.062618 | 0.062618 | 0.0 | 3.82 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.06 Other | | 0.1574 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1200267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200267 -1590.6569 -1590.6569 -2560.9339 1767.6432 -2349.1865 -7101.2586 -1590.6569 0 1200300 -1590.6877 -1590.6877 -101.00036 -17.640885 -58.488535 -226.87167 -1590.6877 0 1200400 -1590.6901 -1590.6901 18.071488 92.855065 -17.561858 -21.078742 -1590.6901 0 1200500 -1590.6902 -1590.6902 0.95806065 -0.75345142 -2.0784523 5.7060857 -1590.6902 0 1200600 -1590.6902 -1590.6902 4.6110318 -0.33651098 9.1101053 5.0595012 -1590.6902 0 1200700 -1590.6902 -1590.6902 0.23004037 1.2940397 -0.70274964 0.098831002 -1590.6902 0 1200800 -1590.6902 -1590.6902 -0.37067324 -1.2043127 0.11508946 -0.022796492 -1590.6902 0 1200900 -1590.6902 -1590.6902 -0.24270618 -0.23600915 -0.25672631 -0.23538308 -1590.6902 0 1201000 -1590.6902 -1590.6902 0.049218904 0.073455789 -0.13059287 0.20479379 -1590.6902 0 1201100 -1590.6902 -1590.6902 0.026603711 0.061327691 0.016083295 0.0024001481 -1590.6902 0 1201200 -1590.6902 -1590.6902 0.0018573573 0.0012786171 0.001370032 0.0029234227 -1590.6902 0 1201300 -1590.6902 -1590.6902 3.9417102e-05 3.8031462e-05 9.1467161e-06 7.1073127e-05 -1590.6902 0 1201399 -1590.6902 -1590.6902 -2.7478236e-09 -2.5157021e-07 -1.9102935e-08 2.6242968e-07 -1590.6902 0 Loop time of 1.98663 on 1 procs for 1132 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.65691687 -1590.6901588 -1590.6901588 Force two-norm initial, final = 9.14878 4.88147e-10 Force max component initial, final = 8.16481 3.01749e-10 Final line search alpha, max atom move = 1 3.01749e-10 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.493 | 1.493 | 1.493 | 0.0 | 75.15 Neigh | 0.22912 | 0.22912 | 0.22912 | 0.0 | 11.53 Comm | 0.075812 | 0.075812 | 0.075812 | 0.0 | 3.82 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.01 Modify | 0.0012393 | 0.0012393 | 0.0012393 | 0.0 | 0.06 Other | | 0.1872 | | | 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: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 212 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201399 -1591.2708 -1591.2708 -2516.6617 2198.2411 -2718.4631 -7029.7631 -1591.2708 0 1201400 -1591.2726 -1591.2726 1331.2354 2583.9027 874.01022 535.79322 -1591.2726 0 1201500 -1591.3045 -1591.3045 -99.675954 -3.331933 -168.40717 -127.28876 -1591.3045 0 1201600 -1591.3051 -1591.3051 -6.6432729 18.52361 -11.871461 -26.581968 -1591.3051 0 1201700 -1591.3051 -1591.3051 1.7186085 5.8735732 -1.9105624 1.1928145 -1591.3051 0 1201800 -1591.3051 -1591.3051 0.71020569 0.31094172 1.7355119 0.084163419 -1591.3051 0 1201900 -1591.3051 -1591.3051 0.057122064 0.11504939 -0.0077737008 0.064090499 -1591.3051 0 1202000 -1591.3051 -1591.3051 0.0065397326 0.0089138463 0.0031577776 0.0075475741 -1591.3051 0 1202012 -1591.3051 -1591.3051 0.0023522733 0.0010450676 0.00073613307 0.0052756191 -1591.3051 0 Loop time of 1.15634 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.27080193 -1591.30507453 -1591.30507453 Force two-norm initial, final = 9.33759 6.54694e-06 Force max component initial, final = 8.08046 6.06451e-06 Final line search alpha, max atom move = 1 6.06451e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80471 | 0.80471 | 0.80471 | 0.0 | 69.59 Neigh | 0.20381 | 0.20381 | 0.20381 | 0.0 | 17.63 Comm | 0.045995 | 0.045995 | 0.045995 | 0.0 | 3.98 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.06 Other | | 0.101 | | | 8.73 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: 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 = 181 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202012 -1591.8048 -1591.8048 -2149.8953 2556.0473 -2997.3397 -6008.3934 -1591.8048 0 1202100 -1591.8295 -1591.8295 -12.818036 9.8414256 -155.16211 106.86657 -1591.8295 0 1202200 -1591.83 -1591.83 -7.687411 -3.8755083 -16.138103 -3.0486217 -1591.83 0 1202300 -1591.83 -1591.83 1.5909141 0.36015815 2.4523433 1.9602409 -1591.83 0 1202400 -1591.83 -1591.83 -0.77172624 0.52028326 8.3169881 -11.15245 -1591.83 0 1202500 -1591.83 -1591.83 -0.41752902 -0.18256763 -0.62748927 -0.44253017 -1591.83 0 1202600 -1591.83 -1591.83 -0.015901661 -0.48902008 -0.03586055 0.47717564 -1591.83 0 1202700 -1591.83 -1591.83 -0.00035319448 -0.00033989417 -0.00027111864 -0.00044857062 -1591.83 0 1202800 -1591.83 -1591.83 6.2983975e-07 1.2495625e-06 1.2022143e-06 -5.6225756e-07 -1591.83 0 1202900 -1591.83 -1591.83 4.5675893e-08 1.4756489e-08 4.8685267e-08 7.3585924e-08 -1591.83 0 1202901 -1591.83 -1591.83 -1.0957538e-07 -3.0452777e-07 -9.0771553e-08 6.6573186e-08 -1591.83 0 Loop time of 1.68175 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.80477452 -1591.83001905 -1591.83001905 Force two-norm initial, final = 8.51069 3.74786e-10 Force max component initial, final = 6.9046 3.498e-10 Final line search alpha, max atom move = 1 3.498e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2126 | 1.2126 | 1.2126 | 0.0 | 72.10 Neigh | 0.24468 | 0.24468 | 0.24468 | 0.0 | 14.55 Comm | 0.066147 | 0.066147 | 0.066147 | 0.0 | 3.93 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.02 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.06 Other | | 0.1571 | | | 9.34 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: 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 = 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 : 1202901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202901 -1592.1216 -1592.1216 -1213.1843 2942.019 -3067.1404 -3514.4316 -1592.1216 0 1203000 -1592.1306 -1592.1306 -6.7725383 -41.282262 5.6125926 15.352055 -1592.1306 0 1203100 -1592.1308 -1592.1308 -2.5915692 3.8006402 -14.508382 2.9330347 -1592.1308 0 1203200 -1592.1308 -1592.1308 -7.2412816 -3.2087928 -6.855578 -11.659474 -1592.1308 0 1203300 -1592.1308 -1592.1308 0.85550991 0.56794218 2.0488087 -0.050221104 -1592.1308 0 1203400 -1592.1308 -1592.1308 -0.20369847 -0.23764883 -0.2021435 -0.17130307 -1592.1308 0 1203500 -1592.1308 -1592.1308 0.0089303179 -0.00039838316 0.0030482338 0.024141103 -1592.1308 0 1203600 -1592.1308 -1592.1308 -0.023537905 0.032201348 -0.028449295 -0.074365769 -1592.1308 0 1203700 -1592.1308 -1592.1308 -0.00016045015 0.00052429812 -0.001180111 0.00017446244 -1592.1308 0 1203800 -1592.1308 -1592.1308 -8.8602407e-07 1.5134196e-05 -2.5692882e-05 7.9006135e-06 -1592.1308 0 1203900 -1592.1308 -1592.1308 -2.0488424e-07 -1.631224e-07 -4.2620324e-07 -2.5327089e-08 -1592.1308 0 1203994 -1592.1308 -1592.1308 -1.2115831e-08 -1.5100364e-08 -1.6533844e-08 -4.7132839e-09 -1592.1308 0 Loop time of 1.86025 on 1 procs for 1093 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.1216354 -1592.13077175 -1592.13077175 Force two-norm initial, final = 6.45199 3.71316e-11 Force max component initial, final = 4.03778 1.89974e-11 Final line search alpha, max atom move = 1 1.89974e-11 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4593 | 1.4593 | 1.4593 | 0.0 | 78.45 Neigh | 0.14565 | 0.14565 | 0.14565 | 0.0 | 7.83 Comm | 0.06914 | 0.06914 | 0.06914 | 0.0 | 3.72 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.02 Modify | 0.0011916 | 0.0011916 | 0.0011916 | 0.0 | 0.06 Other | | 0.1847 | | | 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: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 130 Dangerous builds = 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 : 1203994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203994 -1592.0712 -1592.0712 281.48923 3129.834 -2901.3585 615.99215 -1592.0712 0 1204000 -1592.0721 -1592.0721 -361.45855 -236.61729 -146.4503 -701.30807 -1592.0721 0 1204100 -1592.0721 -1592.0721 -23.00335 -33.506816 -61.136491 25.633256 -1592.0721 0 1204200 -1592.0722 -1592.0722 0.72600358 0.26051365 0.77289106 1.144606 -1592.0722 0 1204300 -1592.0722 -1592.0722 0.10760701 0.28425356 -0.099283315 0.13785079 -1592.0722 0 1204400 -1592.0722 -1592.0722 0.1260447 1.0704427 -0.1768934 -0.51541519 -1592.0722 0 1204500 -1592.0722 -1592.0722 0.048702317 0.24637699 -0.066212588 -0.034057451 -1592.0722 0 1204600 -1592.0722 -1592.0722 0.036317142 -0.085672817 0.28631266 -0.091688419 -1592.0722 0 1204700 -1592.0722 -1592.0722 -0.16332209 -0.16921877 -0.20546174 -0.11528578 -1592.0722 0 1204800 -1592.0722 -1592.0722 0.00063694142 0.0006722163 -3.7254007e-06 0.0012423334 -1592.0722 0 1204900 -1592.0722 -1592.0722 0.00026122081 0.00011574625 0.00057228837 9.5627813e-05 -1592.0722 0 1205000 -1592.0722 -1592.0722 0.00072069658 0.00054475844 0.0013967265 0.00022060478 -1592.0722 0 1205100 -1592.0722 -1592.0722 4.9676413e-05 6.5544181e-05 3.0689796e-05 5.2795263e-05 -1592.0722 0 1205184 -1592.0722 -1592.0722 -1.1068567e-07 -1.2476164e-07 -6.7710288e-08 -1.3958509e-07 -1592.0722 0 Loop time of 1.88889 on 1 procs for 1190 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.07119863 -1592.0721525 -1592.0721525 Force two-norm initial, final = 4.95809 2.57501e-10 Force max component initial, final = 3.59549 1.60353e-10 Final line search alpha, max atom move = 1 1.60353e-10 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5363 | 1.5363 | 1.5363 | 0.0 | 81.34 Neigh | 0.094467 | 0.094467 | 0.094467 | 0.0 | 5.00 Comm | 0.068507 | 0.068507 | 0.068507 | 0.0 | 3.63 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.01 Modify | 0.001265 | 0.001265 | 0.001265 | 0.0 | 0.07 Other | | 0.1881 | | | 9.96 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: 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 = 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 : 1205184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205184 -1591.5609 -1591.5609 2243.9071 3091.9495 -2431.3995 6071.1712 -1591.5609 0 1205200 -1591.5802 -1591.5802 -1343.9302 -1041.5764 -1173.1523 -1817.0618 -1591.5802 0 1205300 -1591.5837 -1591.5837 -11.653608 -22.786263 -2.8249622 -9.3495971 -1591.5837 0 1205400 -1591.5837 -1591.5837 1.8815733 1.8087907 1.7328455 2.1030835 -1591.5837 0 1205500 -1591.5837 -1591.5837 0.16095459 12.448832 -3.1349179 -8.8310505 -1591.5837 0 1205600 -1591.5837 -1591.5837 0.71594048 0.66626078 1.0955409 0.38601972 -1591.5837 0 1205700 -1591.5837 -1591.5837 0.016255754 -0.14050082 0.22138598 -0.032117889 -1591.5837 0 1205800 -1591.5837 -1591.5837 -0.68729011 -0.7459333 -1.0111717 -0.30476531 -1591.5837 0 1205900 -1591.5837 -1591.5837 -0.31654 0.0084864659 -1.3895901 0.43148368 -1591.5837 0 1205926 -1591.5837 -1591.5837 0.45088497 0.12673409 1.0852912 0.14062955 -1591.5837 0 Loop time of 1.29762 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.56087971 -1591.58373064 -1591.58373064 Force two-norm initial, final = 8.56511 0.00126813 Force max component initial, final = 6.97461 0.00124726 Final line search alpha, max atom move = 1 0.00124726 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97651 | 0.97651 | 0.97651 | 0.0 | 75.25 Neigh | 0.14885 | 0.14885 | 0.14885 | 0.0 | 11.47 Comm | 0.049192 | 0.049192 | 0.049192 | 0.0 | 3.79 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.06 Other | | 0.1221 | | | 9.41 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: 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 = 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 : 1205926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205926 -1590.6313 -1590.6313 4075.8999 2673.4599 -1802.0424 11356.282 -1590.6313 0 1206000 -1590.705 -1590.705 129.01331 88.109688 -2.8769386 301.80717 -1590.705 0 1206100 -1590.7066 -1590.7066 -2.419311 5.7135721 -10.070135 -2.9013705 -1590.7066 0 1206200 -1590.7066 -1590.7066 7.9701633 15.988907 6.5120343 1.4095484 -1590.7066 0 1206300 -1590.7066 -1590.7066 0.18842629 -1.6156416 -1.3547972 3.5357177 -1590.7066 0 1206400 -1590.7066 -1590.7066 0.64891522 0.69745669 0.56647441 0.68281456 -1590.7066 0 1206500 -1590.7066 -1590.7066 -0.077492696 -0.20003556 -0.047424428 0.0149819 -1590.7066 0 1206546 -1590.7066 -1590.7066 0.023307773 0.051015924 -0.10272927 0.12163666 -1590.7066 0 Loop time of 1.29926 on 1 procs for 620 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 = -1590.63128633 -1590.70661649 -1590.70661649 Force two-norm initial, final = 14.1193 0.000230141 Force max component initial, final = 13.0489 0.000139753 Final line search alpha, max atom move = 1 0.000139753 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92031 | 0.92031 | 0.92031 | 0.0 | 70.83 Neigh | 0.20941 | 0.20941 | 0.20941 | 0.0 | 16.12 Comm | 0.045524 | 0.045524 | 0.045524 | 0.0 | 3.50 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.05 Other | | 0.1232 | | | 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 186 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206546 -1589.4385 -1589.4385 5488.4894 2053.9841 -1141.3824 15552.867 -1589.4385 0 1206600 -1589.5668 -1589.5668 -266.91548 475.1162 -706.67684 -569.18579 -1589.5668 0 1206700 -1589.5714 -1589.5714 26.358104 56.73187 -0.99232462 23.334765 -1589.5714 0 1206800 -1589.5715 -1589.5715 0.89162816 3.4888174 0.71909007 -1.533023 -1589.5715 0 1206900 -1589.5715 -1589.5715 -3.4153336 4.1630048 -7.6094528 -6.7995528 -1589.5715 0 1207000 -1589.5715 -1589.5715 0.42525133 0.34759371 0.6178812 0.31027908 -1589.5715 0 1207100 -1589.5715 -1589.5715 -0.011207268 0.003665315 -0.044253058 0.0069659407 -1589.5715 0 1207200 -1589.5715 -1589.5715 0.023164105 0.039247209 0.045167615 -0.014922508 -1589.5715 0 1207300 -1589.5715 -1589.5715 -0.00053927241 -0.00057486985 -0.00037297424 -0.00066997314 -1589.5715 0 1207400 -1589.5715 -1589.5715 -2.9095445e-06 -5.0678224e-06 -8.1069307e-07 -2.850118e-06 -1589.5715 0 1207408 -1589.5715 -1589.5715 -2.8633981e-06 -7.3536127e-07 -4.4461133e-06 -3.4087197e-06 -1589.5715 0 Loop time of 1.92182 on 1 procs for 862 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 = -1589.43848858 -1589.57149862 -1589.57149862 Force two-norm initial, final = 18.839 6.94897e-09 Force max component initial, final = 17.8774 5.11337e-09 Final line search alpha, max atom move = 1 5.11337e-09 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4111 | 1.4111 | 1.4111 | 0.0 | 73.43 Neigh | 0.25309 | 0.25309 | 0.25309 | 0.0 | 13.17 Comm | 0.075831 | 0.075831 | 0.075831 | 0.0 | 3.95 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.05 Other | | 0.1805 | | | 9.39 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: 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 = 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 : 1207408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207408 -1588.1621 -1588.1621 6100.4495 1195.9848 -641.14798 17746.512 -1588.1621 0 1207500 -1588.3272 -1588.3272 96.602924 106.2971 -19.431854 202.94353 -1588.3272 0 1207600 -1588.328 -1588.328 0.55313661 -15.435315 14.660452 2.4342734 -1588.328 0 1207700 -1588.328 -1588.328 2.1349295 5.2140733 8.5632401 -7.3725248 -1588.328 0 1207800 -1588.328 -1588.328 -0.5635756 -10.908574 10.549651 -1.3318044 -1588.328 0 1207900 -1588.328 -1588.328 2.5181154 5.500027 8.8589875 -6.8046683 -1588.328 0 1208000 -1588.328 -1588.328 1.6921785 2.6297156 1.4839118 0.96290817 -1588.328 0 1208100 -1588.328 -1588.328 0.27235997 0.52597878 -0.13724395 0.42834508 -1588.328 0 1208177 -1588.328 -1588.328 -0.16229692 -0.24293742 -0.23210981 -0.011843529 -1588.328 0 Loop time of 2.47369 on 1 procs for 769 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 = -1588.16212895 -1588.3280455 -1588.3280455 Force two-norm initial, final = 21.3208 0.000430122 Force max component initial, final = 20.4091 0.000279577 Final line search alpha, max atom move = 1 0.000279577 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8038 | 1.8038 | 1.8038 | 0.0 | 72.92 Neigh | 0.39093 | 0.39093 | 0.39093 | 0.0 | 15.80 Comm | 0.082492 | 0.082492 | 0.082492 | 0.0 | 3.33 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.03 Other | | 0.1954 | | | 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: 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 = 217 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 : 1208177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208177 -1586.9228 -1586.9228 6127.7515 423.07692 -280.65501 18240.833 -1586.9228 0 1208200 -1587.0762 -1587.0762 -229.55552 -208.90742 165.4179 -645.17706 -1587.0762 0 1208300 -1587.0929 -1587.0929 144.59144 86.072854 188.75479 158.94668 -1587.0929 0 1208400 -1587.0932 -1587.0932 -10.397169 -11.049498 -12.387772 -7.7542372 -1587.0932 0 1208500 -1587.0933 -1587.0933 -3.3946655 -5.0457915 3.8668193 -9.0050242 -1587.0933 0 1208600 -1587.0933 -1587.0933 -1.8666291 -0.77687727 0.32867733 -5.1516873 -1587.0933 0 1208700 -1587.0933 -1587.0933 0.11356285 -0.18017406 0.043078793 0.47778381 -1587.0933 0 1208800 -1587.0933 -1587.0933 0.40976006 0.040953618 0.69737852 0.49094803 -1587.0933 0 1208900 -1587.0933 -1587.0933 -0.21437455 -0.091489801 -0.74880156 0.19716771 -1587.0933 0 1209000 -1587.0933 -1587.0933 -0.01019405 -0.0024666224 -0.0014057817 -0.026709746 -1587.0933 0 1209100 -1587.0933 -1587.0933 -2.19917e-05 6.1734837e-05 1.0372163e-05 -0.0001380821 -1587.0933 0 1209200 -1587.0933 -1587.0933 -1.1984011e-05 6.5305881e-05 6.5387608e-05 -0.00016664552 -1587.0933 0 1209299 -1587.0933 -1587.0933 -8.1554239e-08 -3.4607286e-07 -1.1043568e-07 2.1184582e-07 -1587.0933 0 Loop time of 2.90631 on 1 procs for 1122 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 = -1586.92282136 -1587.09326343 -1587.09326343 Force two-norm initial, final = 21.8487 5.70514e-10 Force max component initial, final = 20.9896 3.98509e-10 Final line search alpha, max atom move = 1 3.98509e-10 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0493 | 2.0493 | 2.0493 | 0.0 | 70.51 Neigh | 0.50087 | 0.50087 | 0.50087 | 0.0 | 17.23 Comm | 0.10905 | 0.10905 | 0.10905 | 0.0 | 3.75 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.01 Modify | 0.0012729 | 0.0012729 | 0.0012729 | 0.0 | 0.04 Other | | 0.2455 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 239 Dangerous builds = 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 : 1209299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209299 -1585.787 -1585.787 5792.4431 -126.27138 -72.599419 17576.2 -1585.787 0 1209300 -1585.7957 -1585.7957 -3708.8691 -4370.9296 -4204.9437 -2550.7339 -1585.7957 0 1209400 -1585.9411 -1585.9411 -179.84299 -179.79788 -92.406783 -267.32432 -1585.9411 0 1209500 -1585.9418 -1585.9418 -6.5850382 -8.1849172 7.152497 -18.722694 -1585.9418 0 1209600 -1585.9418 -1585.9418 -11.470046 -25.242731 -19.828539 10.66113 -1585.9418 0 1209700 -1585.9418 -1585.9418 -1.3507483 -4.5164003 5.3791097 -4.9149542 -1585.9418 0 1209800 -1585.9418 -1585.9418 0.21389041 0.33212391 0.38583551 -0.076288182 -1585.9418 0 1209900 -1585.9418 -1585.9418 0.73692108 0.883368 1.1568015 0.17059375 -1585.9418 0 1210000 -1585.9418 -1585.9418 0.41117607 0.077570048 0.64034139 0.51561676 -1585.9418 0 1210100 -1585.9418 -1585.9418 -0.028021513 -0.071706474 0.19511357 -0.20747163 -1585.9418 0 1210118 -1585.9418 -1585.9418 -0.010895039 -0.0067326175 -0.011589896 -0.014362602 -1585.9418 0 Loop time of 3.05121 on 1 procs for 819 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 = -1585.78696115 -1585.9417903 -1585.9417903 Force two-norm initial, final = 21.0254 2.42383e-05 Force max component initial, final = 20.2369 1.65361e-05 Final line search alpha, max atom move = 1 1.65361e-05 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0952 | 2.0952 | 2.0952 | 0.0 | 68.67 Neigh | 0.59923 | 0.59923 | 0.59923 | 0.0 | 19.64 Comm | 0.12246 | 0.12246 | 0.12246 | 0.0 | 4.01 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.03 Other | | 0.2331 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 297 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 : 1210118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210118 -1584.7807 -1584.7807 5205.6111 -437.71745 25.361615 16029.189 -1584.7807 0 1210200 -1584.9069 -1584.9069 92.95795 162.76476 57.263086 58.846007 -1584.9069 0 1210300 -1584.9096 -1584.9096 6.9561345 -5.9458857 5.2435931 21.570696 -1584.9096 0 1210400 -1584.9097 -1584.9097 5.7754329 2.7688754 9.3199335 5.2374897 -1584.9097 0 1210500 -1584.9097 -1584.9097 1.3018328 1.3194146 3.5490192 -0.96293536 -1584.9097 0 1210600 -1584.9097 -1584.9097 1.551033 -1.1820177 1.2207358 4.6143808 -1584.9097 0 1210700 -1584.9097 -1584.9097 0.18419269 0.54395335 -0.17396813 0.18259285 -1584.9097 0 1210800 -1584.9097 -1584.9097 0.10828572 -0.13954636 0.3803397 0.084063827 -1584.9097 0 1210858 -1584.9097 -1584.9097 0.0044328998 0.0010973822 0.064749649 -0.052548332 -1584.9097 0 Loop time of 2.72043 on 1 procs for 740 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 = -1584.7806884 -1584.90967646 -1584.90967646 Force two-norm initial, final = 19.1749 0.0001107 Force max component initial, final = 18.4666 7.46324e-05 Final line search alpha, max atom move = 1 7.46324e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8223 | 1.8223 | 1.8223 | 0.0 | 66.99 Neigh | 0.55094 | 0.55094 | 0.55094 | 0.0 | 20.25 Comm | 0.11914 | 0.11914 | 0.11914 | 0.0 | 4.38 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.03 Other | | 0.227 | | | 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: 59519 ave 59519 max 59519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59519 Ave neighs/atom = 513.095 Neighbor list builds = 256 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 : 1210858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210858 -1585.1056 -1585.1056 -917.79751 -217.45189 260.84015 -2796.7808 -1585.1056 0 1210900 -1585.1097 -1585.1097 172.09543 304.72425 274.166 -62.603963 -1585.1097 0 1211000 -1585.1101 -1585.1101 -3.6745494 26.511955 -14.83705 -22.698554 -1585.1101 0 1211100 -1585.1102 -1585.1102 0.91412763 -2.7741884 -1.3868921 6.9034634 -1585.1102 0 1211200 -1585.1102 -1585.1102 -1.0195077 -1.2420301 -1.212258 -0.60423505 -1585.1102 0 1211300 -1585.1102 -1585.1102 -0.9121634 1.9812945 -3.0188955 -1.6988892 -1585.1102 0 1211400 -1585.1102 -1585.1102 -0.17906528 -0.24648161 0.012091331 -0.30280557 -1585.1102 0 1211500 -1585.1102 -1585.1102 -0.23226341 -0.072798291 -0.65381692 0.029824976 -1585.1102 0 1211600 -1585.1102 -1585.1102 0.00048312525 0.004335767 -0.0052991706 0.0024127793 -1585.1102 0 1211700 -1585.1102 -1585.1102 2.286622e-06 -4.7623636e-05 -1.28343e-05 6.7317802e-05 -1585.1102 0 1211741 -1585.1102 -1585.1102 1.4716135e-06 -3.1922681e-05 1.0307601e-05 2.602992e-05 -1585.1102 0 Loop time of 3.03691 on 1 procs for 883 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 = -1585.10555492 -1585.11015853 -1585.11015853 Force two-norm initial, final = 3.36515 5.59691e-08 Force max component initial, final = 3.22385 3.67934e-08 Final line search alpha, max atom move = 1 3.67934e-08 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2944 | 2.2944 | 2.2944 | 0.0 | 75.55 Neigh | 0.33982 | 0.33982 | 0.33982 | 0.0 | 11.19 Comm | 0.070686 | 0.070686 | 0.070686 | 0.0 | 2.33 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.03 Other | | 0.3307 | | | 10.89 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: 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 = 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 : 1211741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211741 -1584.1132 -1584.1132 4583.4734 -567.17825 177.03308 14140.565 -1584.1132 0 1211800 -1584.2102 -1584.2102 -574.29753 -1462.7355 -578.71805 318.56099 -1584.2102 0 1211900 -1584.2134 -1584.2134 -16.172912 -5.848012 -23.456161 -19.214564 -1584.2134 0 1212000 -1584.2135 -1584.2135 -1.5836275 -6.8462441 3.816853 -1.7214914 -1584.2135 0 1212100 -1584.2135 -1584.2135 1.132909 2.2220154 -0.69012372 1.8668354 -1584.2135 0 1212200 -1584.2135 -1584.2135 -0.077712624 -1.0963588 2.307683 -1.4444621 -1584.2135 0 1212300 -1584.2135 -1584.2135 0.68381407 0.37752859 0.94295351 0.73096012 -1584.2135 0 1212400 -1584.2135 -1584.2135 -0.18258745 -0.35519964 -0.0037639412 -0.18879878 -1584.2135 0 1212500 -1584.2135 -1584.2135 0.0012300786 -0.0062249043 0.0029229624 0.0069921777 -1584.2135 0 1212600 -1584.2135 -1584.2135 9.0288832e-05 -0.00029240434 0.0002587987 0.00030447213 -1584.2135 0 1212700 -1584.2135 -1584.2135 -1.199798e-06 -2.2225488e-07 -3.6894549e-06 3.1231566e-07 -1584.2135 0 1212800 -1584.2135 -1584.2135 -3.8616107e-09 -6.3482667e-09 1.0637515e-08 -1.587408e-08 -1584.2135 0 1212803 -1584.2135 -1584.2135 -1.0511522e-07 -5.9590998e-08 -1.2282064e-07 -1.3293401e-07 -1584.2135 0 Loop time of 2.55797 on 1 procs for 1062 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 = -1584.1131901 -1584.2134679 -1584.2134679 Force two-norm initial, final = 16.9129 2.20481e-10 Force max component initial, final = 16.298 1.53214e-10 Final line search alpha, max atom move = 1 1.53214e-10 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9184 | 1.9184 | 1.9184 | 0.0 | 75.00 Neigh | 0.31012 | 0.31012 | 0.31012 | 0.0 | 12.12 Comm | 0.10119 | 0.10119 | 0.10119 | 0.0 | 3.96 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.01 Modify | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 0.05 Other | | 0.2268 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59460 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59460 Ave neighs/atom = 512.586 Neighbor list builds = 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 : 1212803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212803 -1583.3775 -1583.3775 3823.4697 -784.24535 171.79151 12082.863 -1583.3775 0 1212900 -1583.4513 -1583.4513 -192.45451 -479.11886 -96.934228 -1.310441 -1583.4513 0 1213000 -1583.4517 -1583.4517 2.8712037 -1.2607164 8.1482949 1.7260327 -1583.4517 0 1213100 -1583.4517 -1583.4517 -0.4112613 5.5251036 0.18408108 -6.9429686 -1583.4517 0 1213200 -1583.4517 -1583.4517 -1.5604399 -2.227839 -4.071262 1.6177812 -1583.4517 0 1213300 -1583.4517 -1583.4517 -0.034829751 0.024537048 -0.18602391 0.056997606 -1583.4517 0 1213400 -1583.4517 -1583.4517 -0.010485417 -0.0060384549 -0.0096810166 -0.015736779 -1583.4517 0 1213461 -1583.4517 -1583.4517 -0.025802603 0.042008717 -0.020476457 -0.098940069 -1583.4517 0 Loop time of 1.41274 on 1 procs for 658 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 = -1583.37749828 -1583.45167174 -1583.45167174 Force two-norm initial, final = 14.4689 0.000129846 Force max component initial, final = 13.9333 0.000114092 Final line search alpha, max atom move = 1 0.000114092 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95583 | 0.95583 | 0.95583 | 0.0 | 67.66 Neigh | 0.28737 | 0.28737 | 0.28737 | 0.0 | 20.34 Comm | 0.048366 | 0.048366 | 0.048366 | 0.0 | 3.42 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.05 Other | | 0.1203 | | | 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: 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 = 206 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213461 -1582.7709 -1582.7709 3191.4208 -709.68917 184.80727 10099.144 -1582.7709 0 1213500 -1582.82 -1582.82 446.8424 708.86709 541.36147 90.298637 -1582.82 0 1213600 -1582.8229 -1582.8229 26.010701 37.046594 54.051349 -13.065839 -1582.8229 0 1213700 -1582.823 -1582.823 -0.14544406 1.1116284 -0.078372416 -1.4695881 -1582.823 0 1213800 -1582.823 -1582.823 -11.455599 -2.730287 -14.6945 -16.942009 -1582.823 0 1213900 -1582.823 -1582.823 3.9993232 11.803176 1.3968473 -1.2020538 -1582.823 0 1214000 -1582.823 -1582.823 1.4787071 1.4149432 1.3092047 1.7119733 -1582.823 0 1214100 -1582.823 -1582.823 0.55634763 0.53852241 0.63146463 0.49905583 -1582.823 0 1214200 -1582.823 -1582.823 0.0015016792 0.0043331523 0.0078000506 -0.0076281652 -1582.823 0 1214300 -1582.823 -1582.823 0.00041494211 0.00076821261 -0.00034212795 0.00081874167 -1582.823 0 1214332 -1582.823 -1582.823 0.00058737906 -0.0054705765 0.0059271717 0.001305542 -1582.823 0 Loop time of 1.99546 on 1 procs for 871 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 = -1582.77092375 -1582.82295818 -1582.82295818 Force two-norm initial, final = 12.0917 9.88036e-06 Force max component initial, final = 11.6509 6.84019e-06 Final line search alpha, max atom move = 1 6.84019e-06 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4357 | 1.4357 | 1.4357 | 0.0 | 71.95 Neigh | 0.31194 | 0.31194 | 0.31194 | 0.0 | 15.63 Comm | 0.059592 | 0.059592 | 0.059592 | 0.0 | 2.99 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.04 Other | | 0.1871 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 238 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 : 1214332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214332 -1582.2879 -1582.2879 2470.9937 -689.18151 104.03288 7998.1296 -1582.2879 0 1214400 -1582.3205 -1582.3205 44.362123 59.569674 -2.5278933 76.044589 -1582.3205 0 1214500 -1582.3214 -1582.3214 -41.482565 -29.576593 -1.4872537 -93.383848 -1582.3214 0 1214600 -1582.3214 -1582.3214 -2.7950794 -26.548814 -2.5516241 20.7152 -1582.3214 0 1214700 -1582.3214 -1582.3214 0.67740544 1.6701025 0.34898083 0.013133023 -1582.3214 0 1214800 -1582.3214 -1582.3214 0.50682639 0.25443536 0.59578562 0.6702582 -1582.3214 0 1214868 -1582.3214 -1582.3214 0.017759247 -0.19907456 0.14565713 0.10669517 -1582.3214 0 Loop time of 1.35738 on 1 procs for 536 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 = -1582.2879338 -1582.32144765 -1582.32144765 Force two-norm initial, final = 9.5893 0.000526061 Force max component initial, final = 9.23054 0.000229826 Final line search alpha, max atom move = 1 0.000229826 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96351 | 0.96351 | 0.96351 | 0.0 | 70.98 Neigh | 0.19701 | 0.19701 | 0.19701 | 0.0 | 14.51 Comm | 0.095059 | 0.095059 | 0.095059 | 0.0 | 7.00 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.04 Other | | 0.1011 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 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 : 1214868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214868 -1581.9232 -1581.9232 1823.7752 -607.46819 71.209021 6007.5847 -1581.9232 0 1214900 -1581.9411 -1581.9411 129.17973 -152.33824 236.53139 303.34605 -1581.9411 0 1215000 -1581.9425 -1581.9425 44.492771 -17.483732 331.17097 -180.20893 -1581.9425 0 1215100 -1581.9425 -1581.9425 -4.0036661 -9.0467857 -2.0295959 -0.93461665 -1581.9425 0 1215200 -1581.9425 -1581.9425 -2.3034296 0.41924866 1.6355171 -8.9650545 -1581.9425 0 1215300 -1581.9425 -1581.9425 0.50721441 3.9983259 -1.1129952 -1.3636875 -1581.9425 0 1215400 -1581.9425 -1581.9425 0.02318632 -0.40935275 0.31816932 0.16074239 -1581.9425 0 1215500 -1581.9425 -1581.9425 0.95028388 0.49557725 1.6850986 0.6701758 -1581.9425 0 1215600 -1581.9425 -1581.9425 -0.10975263 -0.092356058 -0.097464863 -0.13943696 -1581.9425 0 1215700 -1581.9425 -1581.9425 0.0075365605 0.098576658 0.064077232 -0.14004421 -1581.9425 0 1215800 -1581.9425 -1581.9425 -0.0039482648 -0.0061913696 -0.00090129541 -0.0047521294 -1581.9425 0 1215900 -1581.9425 -1581.9425 -1.2677814e-05 -0.00010089445 2.3596694e-05 3.9264315e-05 -1581.9425 0 1216000 -1581.9425 -1581.9425 1.1887736e-07 -1.9865998e-07 3.6277864e-07 1.9251341e-07 -1581.9425 0 1216075 -1581.9425 -1581.9425 -6.7385964e-08 -9.0373716e-08 -5.4105233e-08 -5.7678942e-08 -1581.9425 0 Loop time of 2.99022 on 1 procs for 1207 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 = -1581.9232402 -1581.9425147 -1581.9425147 Force two-norm initial, final = 7.21343 1.45457e-10 Force max component initial, final = 6.93539 1.04357e-10 Final line search alpha, max atom move = 1 1.04357e-10 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3293 | 2.3293 | 2.3293 | 0.0 | 77.90 Neigh | 0.2839 | 0.2839 | 0.2839 | 0.0 | 9.49 Comm | 0.10409 | 0.10409 | 0.10409 | 0.0 | 3.48 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.01 Modify | 0.0012879 | 0.0012879 | 0.0012879 | 0.0 | 0.04 Other | | 0.2713 | | | 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 218 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216075 -1581.6713 -1581.6713 1285.9736 -409.26595 76.852923 4190.334 -1581.6713 0 1216100 -1581.6797 -1581.6797 -265.97806 -340.846 8.5437383 -465.6319 -1581.6797 0 1216200 -1581.6806 -1581.6806 51.68674 76.725403 57.517711 20.817105 -1581.6806 0 1216300 -1581.6807 -1581.6807 3.1358859 5.4556798 -3.0502326 7.0022106 -1581.6807 0 1216400 -1581.6807 -1581.6807 -1.8933626 -2.4762226 -1.4458373 -1.758028 -1581.6807 0 1216500 -1581.6807 -1581.6807 0.10687901 0.921276 0.25814397 -0.85878295 -1581.6807 0 1216600 -1581.6807 -1581.6807 0.20147999 0.22610193 0.18364505 0.19469299 -1581.6807 0 1216700 -1581.6807 -1581.6807 -0.023185698 0.03048782 -0.010324938 -0.089719977 -1581.6807 0 1216800 -1581.6807 -1581.6807 0.0035319616 0.0016851618 0.0052200757 0.0036906473 -1581.6807 0 1216900 -1581.6807 -1581.6807 4.0684234e-08 8.0912854e-09 -4.5716993e-07 5.7113134e-07 -1581.6807 0 1216982 -1581.6807 -1581.6807 1.5330966e-07 1.140909e-07 1.1643065e-07 2.2940743e-07 -1581.6807 0 Loop time of 2.68024 on 1 procs for 907 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 = -1581.67129252 -1581.68066706 -1581.68066706 Force two-norm initial, final = 5.026 3.28001e-10 Force max component initial, final = 4.83859 2.64898e-10 Final line search alpha, max atom move = 1 2.64898e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.082 | 2.082 | 2.082 | 0.0 | 77.68 Neigh | 0.2437 | 0.2437 | 0.2437 | 0.0 | 9.09 Comm | 0.088589 | 0.088589 | 0.088589 | 0.0 | 3.31 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.04 Other | | 0.2648 | | | 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 1216982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216982 -1581.5287 -1581.5287 751.90432 -182.2687 70.993588 2366.9881 -1581.5287 0 1217000 -1581.5313 -1581.5313 31.452396 -69.457835 64.087907 99.727116 -1581.5313 0 1217100 -1581.5317 -1581.5317 -2.3205881 1.2660813 -6.371982 -1.8558635 -1581.5317 0 1217200 -1581.5317 -1581.5317 3.8156476 8.36616 1.6976955 1.3830871 -1581.5317 0 1217300 -1581.5317 -1581.5317 0.79883527 1.0068652 2.0245254 -0.6348848 -1581.5317 0 1217400 -1581.5317 -1581.5317 0.1932472 0.094403708 0.33568236 0.14965554 -1581.5317 0 1217500 -1581.5317 -1581.5317 0.050466724 0.083205332 0.037807044 0.030387794 -1581.5317 0 1217558 -1581.5317 -1581.5317 0.088745591 0.17761345 0.00080512882 0.087818193 -1581.5317 0 Loop time of 1.29345 on 1 procs for 576 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 = -1581.52867155 -1581.53171523 -1581.53171523 Force two-norm initial, final = 2.8347 0.000250878 Force max component initial, final = 2.73362 0.000205145 Final line search alpha, max atom move = 1 0.000205145 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92613 | 0.92613 | 0.92613 | 0.0 | 71.60 Neigh | 0.17244 | 0.17244 | 0.17244 | 0.0 | 13.33 Comm | 0.038511 | 0.038511 | 0.038511 | 0.0 | 2.98 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.04 Other | | 0.1557 | | | 12.03 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: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 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 : 1217558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217558 -1581.4945 -1581.4945 192.33329 -33.568817 8.9168096 601.65187 -1581.4945 0 1217600 -1581.4946 -1581.4946 14.409509 -36.279034 49.984095 29.523465 -1581.4946 0 1217700 -1581.4946 -1581.4946 -0.31424964 -0.08763932 -0.47354321 -0.38156638 -1581.4946 0 1217800 -1581.4946 -1581.4946 -0.24694182 -0.12324391 -0.46046988 -0.15711166 -1581.4946 0 1217900 -1581.4946 -1581.4946 0.43159094 0.80068846 0.34975227 0.14433208 -1581.4946 0 1218000 -1581.4946 -1581.4946 0.0053925039 0.016695432 -0.0077540121 0.0072360917 -1581.4946 0 1218100 -1581.4946 -1581.4946 0.00033138738 0.00042827363 0.00026491622 0.00030097227 -1581.4946 0 1218200 -1581.4946 -1581.4946 1.3719843e-05 2.2689986e-05 3.929597e-05 -2.0826427e-05 -1581.4946 0 1218300 -1581.4946 -1581.4946 5.6080914e-07 2.3028738e-05 -7.1419392e-06 -1.4204372e-05 -1581.4946 0 1218339 -1581.4946 -1581.4946 -1.6463864e-06 -4.8494076e-07 -4.4751944e-06 2.097592e-08 -1581.4946 0 Loop time of 1.78588 on 1 procs for 781 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 = -1581.49445141 -1581.49464682 -1581.49464682 Force two-norm initial, final = 0.718544 5.27505e-09 Force max component initial, final = 0.694912 5.169e-09 Final line search alpha, max atom move = 1 5.169e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3311 | 1.3311 | 1.3311 | 0.0 | 74.54 Neigh | 0.17864 | 0.17864 | 0.17864 | 0.0 | 10.00 Comm | 0.088174 | 0.088174 | 0.088174 | 0.0 | 4.94 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.04 Other | | 0.187 | | | 10.47 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 1218339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218339 -1581.5679 -1581.5679 -350.94457 89.880229 -7.9774066 -1134.7365 -1581.5679 0 1218400 -1581.5686 -1581.5686 -1.187487 -3.9043822 5.6463786 -5.3044575 -1581.5686 0 1218500 -1581.5686 -1581.5686 -6.4458762 -13.653071 -4.4774815 -1.2070762 -1581.5686 0 1218600 -1581.5686 -1581.5686 -3.2714461 -5.0596208 -0.22162039 -4.5330972 -1581.5686 0 1218700 -1581.5686 -1581.5686 -0.16708833 -0.60192806 -0.6934046 0.79406768 -1581.5686 0 1218737 -1581.5686 -1581.5686 0.035070037 0.3384656 -0.0099257374 -0.22332975 -1581.5686 0 Loop time of 0.951981 on 1 procs for 398 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 = -1581.56789679 -1581.56861876 -1581.56861876 Force two-norm initial, final = 1.3584 0.00061545 Force max component initial, final = 1.31066 0.000390921 Final line search alpha, max atom move = 1 0.000390921 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74492 | 0.74492 | 0.74492 | 0.0 | 78.25 Neigh | 0.1008 | 0.1008 | 0.1008 | 0.0 | 10.59 Comm | 0.027585 | 0.027585 | 0.027585 | 0.0 | 2.90 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.04 Other | | 0.07816 | | | 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 1218737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218737 -1581.7492 -1581.7492 -870.54055 276.74898 -74.800599 -2813.57 -1581.7492 0 1218800 -1581.7536 -1581.7536 -68.645848 -78.124194 7.0491571 -134.86251 -1581.7536 0 1218900 -1581.7537 -1581.7537 -4.5212578 -19.546267 -2.1913546 8.1738476 -1581.7537 0 1219000 -1581.7537 -1581.7537 -3.0856545 -6.8674245 -0.97262227 -1.4169168 -1581.7537 0 1219100 -1581.7537 -1581.7537 2.2195042 5.75842 1.1299391 -0.22984659 -1581.7537 0 1219200 -1581.7537 -1581.7537 -1.9558784 0.27602069 -2.892194 -3.2514619 -1581.7537 0 1219300 -1581.7537 -1581.7537 0.15110515 0.17094517 0.21006648 0.072303793 -1581.7537 0 1219400 -1581.7537 -1581.7537 -0.034659472 0.055437056 -0.0059081355 -0.15350734 -1581.7537 0 1219500 -1581.7537 -1581.7537 -0.0016433988 -0.0021413172 -0.0012139396 -0.0015749396 -1581.7537 0 1219600 -1581.7537 -1581.7537 -1.6238974e-06 7.1832515e-06 -7.9971079e-06 -4.0578359e-06 -1581.7537 0 1219700 -1581.7537 -1581.7537 -2.449723e-08 -8.0041703e-08 9.1169391e-10 5.6383207e-09 -1581.7537 0 1219788 -1581.7537 -1581.7537 -1.106146e-08 -9.8144277e-09 2.7675066e-08 -5.1045019e-08 -1581.7537 0 Loop time of 2.17175 on 1 procs for 1051 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 = -1581.74916088 -1581.75369533 -1581.75369533 Force two-norm initial, final = 3.37495 1.04767e-10 Force max component initial, final = 3.24962 5.89559e-11 Final line search alpha, max atom move = 1 5.89559e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7369 | 1.7369 | 1.7369 | 0.0 | 79.98 Neigh | 0.14665 | 0.14665 | 0.14665 | 0.0 | 6.75 Comm | 0.062142 | 0.062142 | 0.062142 | 0.0 | 2.86 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.05 Other | | 0.2247 | | | 10.35 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: 59421 ave 59421 max 59421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59421 Ave neighs/atom = 512.25 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 : 1219788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219788 -1582.0411 -1582.0411 -1373.3729 385.95802 -60.322601 -4445.754 -1582.0411 0 1219800 -1582.0503 -1582.0503 183.00064 29.555544 288.27388 231.17249 -1582.0503 0 1219900 -1582.0526 -1582.0526 -146.36806 -243.05136 -26.115829 -169.93699 -1582.0526 0 1220000 -1582.0527 -1582.0527 1.1793888 0.86556091 -2.227001 4.8996064 -1582.0527 0 1220100 -1582.0527 -1582.0527 2.5606009 4.7829504 4.5640832 -1.6652308 -1582.0527 0 1220200 -1582.0527 -1582.0527 -0.41543785 -0.79495001 0.26607787 -0.71744142 -1582.0527 0 1220300 -1582.0527 -1582.0527 -0.26738361 0.014368516 -0.25397235 -0.56254699 -1582.0527 0 1220400 -1582.0527 -1582.0527 0.13232617 0.11671539 0.1781807 0.10208242 -1582.0527 0 1220500 -1582.0527 -1582.0527 0.0014995675 -0.0091275327 -0.007912429 0.021538664 -1582.0527 0 1220600 -1582.0527 -1582.0527 0.00018115637 -0.0019224133 0.001202148 0.0012637344 -1582.0527 0 1220626 -1582.0527 -1582.0527 0.00085740303 0.00056659897 0.00081827004 0.0011873401 -1582.0527 0 Loop time of 2.60844 on 1 procs for 838 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 = -1582.04109033 -1582.05268171 -1582.05268171 Force two-norm initial, final = 5.32757 2.48709e-06 Force max component initial, final = 5.13416 1.37119e-06 Final line search alpha, max atom move = 1 1.37119e-06 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8894 | 1.8894 | 1.8894 | 0.0 | 72.43 Neigh | 0.40117 | 0.40117 | 0.40117 | 0.0 | 15.38 Comm | 0.087222 | 0.087222 | 0.087222 | 0.0 | 3.34 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.04 Other | | 0.2294 | | | 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: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 Neighbor list builds = 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 : 1220626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220626 -1582.448 -1582.448 -1896.5169 493.3974 -106.42933 -6076.5187 -1582.448 0 1220700 -1582.4696 -1582.4696 -115.56821 -27.024126 -254.90555 -64.774942 -1582.4696 0 1220800 -1582.47 -1582.47 3.4760559 8.9422632 4.4874795 -3.001575 -1582.47 0 1220900 -1582.47 -1582.47 0.2708806 9.049058 -3.0580879 -5.1783283 -1582.47 0 1221000 -1582.47 -1582.47 0.46312624 -2.6105316 6.560885 -2.5609747 -1582.47 0 1221100 -1582.47 -1582.47 -0.16698711 -0.53904035 0.10053032 -0.062451285 -1582.47 0 1221200 -1582.47 -1582.47 0.022015494 -0.049721149 0.07779232 0.037975311 -1582.47 0 1221300 -1582.47 -1582.47 0.0078223938 -0.13337474 0.13710012 0.019741801 -1582.47 0 1221400 -1582.47 -1582.47 0.0096820307 -0.20262464 0.048931737 0.18273899 -1582.47 0 1221500 -1582.47 -1582.47 0.00065324326 0.00093227257 0.00070065729 0.00032679993 -1582.47 0 1221600 -1582.47 -1582.47 2.5474608e-06 3.7787912e-05 -2.2866425e-05 -7.2791045e-06 -1582.47 0 1221700 -1582.47 -1582.47 5.0297774e-09 2.0334713e-07 -1.3997485e-07 -4.8282948e-08 -1582.47 0 1221800 -1582.47 -1582.47 -1.6465757e-07 -4.2986435e-07 3.6928148e-08 -1.010365e-07 -1582.47 0 1221839 -1582.47 -1582.47 6.5125008e-08 3.0133768e-08 2.1579095e-08 1.4366216e-07 -1582.47 0 Loop time of 2.4955 on 1 procs for 1213 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 = -1582.44798254 -1582.47002076 -1582.47002076 Force two-norm initial, final = 7.27862 1.82302e-10 Force max component initial, final = 7.01613 1.65876e-10 Final line search alpha, max atom move = 1 1.65876e-10 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.843 | 1.843 | 1.843 | 0.0 | 73.85 Neigh | 0.32568 | 0.32568 | 0.32568 | 0.0 | 13.05 Comm | 0.083871 | 0.083871 | 0.083871 | 0.0 | 3.36 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.01 Modify | 0.0013204 | 0.0013204 | 0.0013204 | 0.0 | 0.05 Other | | 0.2413 | | | 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: 59413 ave 59413 max 59413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59413 Ave neighs/atom = 512.181 Neighbor list builds = 218 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221839 -1582.9751 -1582.9751 -2386.014 591.35843 -121.08395 -7628.3164 -1582.9751 0 1221900 -1583.0095 -1583.0095 -58.377852 -69.726802 -10.203005 -95.20375 -1583.0095 0 1222000 -1583.0109 -1583.0109 -17.464042 -45.897453 -13.316266 6.821593 -1583.0109 0 1222100 -1583.0109 -1583.0109 3.5148884 3.6112948 5.7991957 1.1341748 -1583.0109 0 1222200 -1583.0109 -1583.0109 -1.4454543 -0.95323282 -1.2996546 -2.0834755 -1583.0109 0 1222300 -1583.0109 -1583.0109 -0.025247849 0.50722085 -0.57641357 -0.0065508301 -1583.0109 0 1222400 -1583.0109 -1583.0109 0.063408021 -0.24371768 0.64839624 -0.2144545 -1583.0109 0 1222500 -1583.0109 -1583.0109 0.060143067 0.048360774 0.035725762 0.096342664 -1583.0109 0 1222600 -1583.0109 -1583.0109 0.0002461817 0.00010207987 -7.7620973e-05 0.00071408621 -1583.0109 0 1222700 -1583.0109 -1583.0109 5.740457e-06 -4.5078764e-05 -2.5310113e-05 8.7610249e-05 -1583.0109 0 1222800 -1583.0109 -1583.0109 -2.1237161e-06 -7.1503351e-06 3.5932848e-06 -2.8140981e-06 -1583.0109 0 1222900 -1583.0109 -1583.0109 7.7611851e-08 1.2519912e-08 9.6108307e-08 1.2420733e-07 -1583.0109 0 1222979 -1583.0109 -1583.0109 2.2424455e-08 4.0162132e-08 -4.6368949e-09 3.1748129e-08 -1583.0109 0 Loop time of 2.72253 on 1 procs for 1140 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 = -1582.97514611 -1583.01092943 -1583.01092943 Force two-norm initial, final = 9.13859 6.36401e-11 Force max component initial, final = 8.80561 4.63438e-11 Final line search alpha, max atom move = 1 4.63438e-11 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0595 | 2.0595 | 2.0595 | 0.0 | 75.65 Neigh | 0.2911 | 0.2911 | 0.2911 | 0.0 | 10.69 Comm | 0.086253 | 0.086253 | 0.086253 | 0.0 | 3.17 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.0012686 | 0.0012686 | 0.0012686 | 0.0 | 0.05 Other | | 0.2841 | | | 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: 59413 ave 59413 max 59413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59413 Ave neighs/atom = 512.181 Neighbor list builds = 226 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222979 -1583.6286 -1583.6286 -2897.1964 624.43699 -149.33002 -9166.6963 -1583.6286 0 1223000 -1583.6735 -1583.6735 -1390.7299 -1107.5872 -31.665465 -3032.9371 -1583.6735 0 1223100 -1583.6812 -1583.6812 -30.186823 -10.614597 -69.100991 -10.844882 -1583.6812 0 1223200 -1583.6813 -1583.6813 -15.949053 -20.104763 -3.3532449 -24.38915 -1583.6813 0 1223300 -1583.6813 -1583.6813 -1.1976813 -4.425908 0.93874081 -0.10587659 -1583.6813 0 1223400 -1583.6813 -1583.6813 -0.68377387 -2.6511008 0.32968149 0.27009768 -1583.6813 0 1223500 -1583.6813 -1583.6813 0.97373622 0.95304973 1.531809 0.43634998 -1583.6813 0 1223551 -1583.6813 -1583.6813 0.49130989 0.093177288 1.1280318 0.25272061 -1583.6813 0 Loop time of 1.84353 on 1 procs for 572 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 = -1583.62855394 -1583.68128442 -1583.68128442 Force two-norm initial, final = 10.9772 0.00144263 Force max component initial, final = 10.5779 0.00130124 Final line search alpha, max atom move = 1 0.00130124 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2111 | 1.2111 | 1.2111 | 0.0 | 65.70 Neigh | 0.34013 | 0.34013 | 0.34013 | 0.0 | 18.45 Comm | 0.078176 | 0.078176 | 0.078176 | 0.0 | 4.24 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.04 Other | | 0.2132 | | | 11.57 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: 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 = 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 : 1223551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223551 -1584.4121 -1584.4121 -3420.3495 577.251 -149.50654 -10688.793 -1584.4121 0 1223600 -1584.4803 -1584.4803 26.100146 -46.286282 89.052043 35.534678 -1584.4803 0 1223700 -1584.4849 -1584.4849 -19.824041 -36.994684 42.39021 -64.867649 -1584.4849 0 1223800 -1584.485 -1584.485 -2.8239276 -2.8148601 -2.4911803 -3.1657424 -1584.485 0 1223900 -1584.485 -1584.485 8.4024569 5.0274106 12.140209 8.0397507 -1584.485 0 1224000 -1584.485 -1584.485 -1.825568 -0.33650591 -0.15113231 -4.9890657 -1584.485 0 1224100 -1584.485 -1584.485 -0.26686812 -0.30412401 0.4476096 -0.94408995 -1584.485 0 1224179 -1584.485 -1584.485 0.083912926 0.26109215 -0.18481777 0.17546439 -1584.485 0 Loop time of 2.45722 on 1 procs for 628 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 = -1584.41212589 -1584.4849963 -1584.4849963 Force two-norm initial, final = 12.7885 0.000486202 Force max component initial, final = 12.3295 0.000301015 Final line search alpha, max atom move = 1 0.000301015 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6502 | 1.6502 | 1.6502 | 0.0 | 67.16 Neigh | 0.47971 | 0.47971 | 0.47971 | 0.0 | 19.52 Comm | 0.10541 | 0.10541 | 0.10541 | 0.0 | 4.29 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.03 Other | | 0.2211 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 246 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224179 -1585.3276 -1585.3276 -3898.7435 447.64713 -103.75845 -12040.119 -1585.3276 0 1224200 -1585.4101 -1585.4101 -1699.52 -90.98936 -1002.3712 -4005.1995 -1585.4101 0 1224300 -1585.4223 -1585.4223 40.313678 368.70045 12.30661 -260.06602 -1585.4223 0 1224400 -1585.4226 -1585.4226 -55.799813 -63.000105 -81.179213 -23.220122 -1585.4226 0 1224500 -1585.4226 -1585.4226 14.076091 10.419349 18.690606 13.118317 -1585.4226 0 1224600 -1585.4226 -1585.4226 -3.0046233 -2.6628497 -3.2224352 -3.1285849 -1585.4226 0 1224700 -1585.4226 -1585.4226 0.15624705 0.54847326 0.051068141 -0.13080026 -1585.4226 0 1224800 -1585.4226 -1585.4226 0.064340213 -0.098104025 0.15656943 0.13455523 -1585.4226 0 1224900 -1585.4226 -1585.4226 5.759458e-05 -4.9970643e-05 7.9142335e-05 0.00014361205 -1585.4226 0 1225000 -1585.4226 -1585.4226 -3.3512623e-06 -5.0101964e-06 -1.7166202e-06 -3.3269704e-06 -1585.4226 0 1225023 -1585.4226 -1585.4226 -3.6392932e-07 -3.7264848e-07 -3.6080328e-07 -3.5833621e-07 -1585.4226 0 Loop time of 2.67709 on 1 procs for 844 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 = -1585.3275825 -1585.42262337 -1585.42262337 Force two-norm initial, final = 14.3991 9.35428e-10 Force max component initial, final = 13.8819 4.29398e-10 Final line search alpha, max atom move = 1 4.29398e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.883 | 1.883 | 1.883 | 0.0 | 70.34 Neigh | 0.50524 | 0.50524 | 0.50524 | 0.0 | 18.87 Comm | 0.060998 | 0.060998 | 0.060998 | 0.0 | 2.28 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.03 Other | | 0.2267 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 294 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 : 1225023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225023 -1586.3699 -1586.3699 -4314.3935 314.32538 -60.496844 -13197.009 -1586.3699 0 1225100 -1586.484 -1586.484 12.269133 -109.03629 109.75076 36.092928 -1586.484 0 1225200 -1586.486 -1586.486 -18.141681 -21.772234 17.251003 -49.903814 -1586.486 0 1225300 -1586.486 -1586.486 -9.992193 -28.192405 5.4517286 -7.2359021 -1586.486 0 1225400 -1586.4861 -1586.4861 1.3475369 1.6590781 4.7797953 -2.3962628 -1586.4861 0 1225500 -1586.4861 -1586.4861 0.65250095 0.30059388 1.8190026 -0.1620936 -1586.4861 0 1225600 -1586.4861 -1586.4861 0.21171027 0.39457842 0.41073367 -0.17018128 -1586.4861 0 1225700 -1586.4861 -1586.4861 0.0081470939 0.026283182 -0.007024835 0.005182935 -1586.4861 0 1225721 -1586.4861 -1586.4861 -0.0047607823 -0.0082333503 -0.0015716454 -0.0044773513 -1586.4861 0 Loop time of 1.86846 on 1 procs for 698 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 = -1586.36987918 -1586.48605428 -1586.48605428 Force two-norm initial, final = 15.7808 1.61238e-05 Force max component initial, final = 15.2079 9.48162e-06 Final line search alpha, max atom move = 1 9.48162e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3361 | 1.3361 | 1.3361 | 0.0 | 71.51 Neigh | 0.3269 | 0.3269 | 0.3269 | 0.0 | 17.50 Comm | 0.079335 | 0.079335 | 0.079335 | 0.0 | 4.25 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.04 Other | | 0.1252 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 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 : 1225721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225721 -1587.516 -1587.516 -4584.142 27.275726 109.94008 -13889.642 -1587.516 0 1225800 -1587.6461 -1587.6461 45.895262 595.04412 -377.74084 -79.617493 -1587.6461 0 1225900 -1587.648 -1587.648 21.412643 15.25849 36.668223 12.311217 -1587.648 0 1226000 -1587.648 -1587.648 -7.200845 2.8217004 1.1031887 -25.527424 -1587.648 0 1226100 -1587.6481 -1587.6481 -2.4031209 -3.3854546 -5.9316635 2.1077555 -1587.6481 0 1226200 -1587.6481 -1587.6481 1.1077429 0.89035311 1.2132481 1.2196277 -1587.6481 0 1226300 -1587.6481 -1587.6481 -0.012021951 -0.007672071 -0.0024310596 -0.025962723 -1587.6481 0 1226400 -1587.6481 -1587.6481 -1.6732248e-05 -2.9271027e-05 6.8676215e-05 -8.9601933e-05 -1587.6481 0 1226500 -1587.6481 -1587.6481 1.5157827e-07 -6.8033221e-07 -4.4225642e-08 1.1792927e-06 -1587.6481 0 1226513 -1587.6481 -1587.6481 -1.5902926e-08 -3.7916672e-08 -1.7711224e-09 -8.0209836e-09 -1587.6481 0 Loop time of 2.15722 on 1 procs for 792 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 = -1587.51599987 -1587.64805322 -1587.64805322 Force two-norm initial, final = 16.6171 1.68345e-10 Force max component initial, final = 15.997 4.36395e-11 Final line search alpha, max atom move = 1 4.36395e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4761 | 1.4761 | 1.4761 | 0.0 | 68.42 Neigh | 0.47378 | 0.47378 | 0.47378 | 0.0 | 21.96 Comm | 0.055392 | 0.055392 | 0.055392 | 0.0 | 2.57 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.04 Other | | 0.151 | | | 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: 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 = 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 : 1226513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226513 -1588.7144 -1588.7144 -4743.645 -459.5736 221.11008 -13992.471 -1588.7144 0 1226600 -1588.848 -1588.848 -396.53786 85.779054 -262.96504 -1012.4276 -1588.848 0 1226700 -1588.8507 -1588.8507 -24.683802 -80.519597 52.556324 -46.088134 -1588.8507 0 1226800 -1588.8508 -1588.8508 -33.898035 8.1633374 -60.900191 -48.957251 -1588.8508 0 1226900 -1588.8508 -1588.8508 -4.6789417 -12.733649 20.889142 -22.192318 -1588.8508 0 1227000 -1588.8508 -1588.8508 0.69984522 0.9299623 0.9918211 0.17775227 -1588.8508 0 1227100 -1588.8508 -1588.8508 0.45645815 0.48158438 0.040191492 0.84759858 -1588.8508 0 1227200 -1588.8508 -1588.8508 -0.066552033 0.013908257 -0.13244017 -0.081124186 -1588.8508 0 1227300 -1588.8508 -1588.8508 0.095637463 0.18551161 0.15353163 -0.05213085 -1588.8508 0 1227400 -1588.8508 -1588.8508 -4.076287e-05 0.010619568 0.0034841279 -0.014225984 -1588.8508 0 1227500 -1588.8508 -1588.8508 6.0049395e-05 9.279794e-05 7.2577255e-05 1.4772989e-05 -1588.8508 0 1227600 -1588.8508 -1588.8508 1.5437773e-05 4.5142484e-05 6.7239611e-05 -6.6068777e-05 -1588.8508 0 1227700 -1588.8508 -1588.8508 -1.8955665e-08 2.9467399e-08 -8.0249696e-09 -7.8309426e-08 -1588.8508 0 1227708 -1588.8508 -1588.8508 -5.0980899e-09 4.1121524e-08 -5.1405374e-08 -5.0104197e-09 -1588.8508 0 Loop time of 2.98626 on 1 procs for 1195 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 = -1588.71435374 -1588.85078264 -1588.85078264 Force two-norm initial, final = 16.7584 1.09517e-10 Force max component initial, final = 16.1062 5.91397e-11 Final line search alpha, max atom move = 1 5.91397e-11 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1999 | 2.1999 | 2.1999 | 0.0 | 73.67 Neigh | 0.42368 | 0.42368 | 0.42368 | 0.0 | 14.19 Comm | 0.089587 | 0.089587 | 0.089587 | 0.0 | 3.00 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.01 Modify | 0.0012355 | 0.0012355 | 0.0012355 | 0.0 | 0.04 Other | | 0.2715 | | | 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: 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 = 278 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227708 -1589.8768 -1589.8768 -4567.6151 -1078.0418 498.18748 -13122.991 -1589.8768 0 1227800 -1589.9969 -1589.9969 50.640616 -41.85361 114.32722 79.448239 -1589.9969 0 1227900 -1589.9977 -1589.9977 23.885893 12.54359 -9.3173556 68.431444 -1589.9977 0 1228000 -1589.9977 -1589.9977 -38.662185 -50.119319 -26.150133 -39.717105 -1589.9977 0 1228100 -1589.9977 -1589.9977 -2.2030173 1.7510004 -2.1926555 -6.167397 -1589.9977 0 1228200 -1589.9977 -1589.9977 -0.20796689 -0.34958363 -0.82903407 0.55471704 -1589.9977 0 1228300 -1589.9977 -1589.9977 -0.04881577 -0.010583357 -0.12893901 -0.0069249406 -1589.9977 0 1228386 -1589.9977 -1589.9977 -0.033560316 0.018892673 -0.054866675 -0.064706946 -1589.9977 0 Loop time of 1.89161 on 1 procs for 678 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 = -1589.87678049 -1589.99773798 -1589.99773798 Force two-norm initial, final = 15.7727 0.00010416 Force max component initial, final = 15.0968 7.44464e-05 Final line search alpha, max atom move = 1 7.44464e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2092 | 1.2092 | 1.2092 | 0.0 | 63.93 Neigh | 0.44114 | 0.44114 | 0.44114 | 0.0 | 23.32 Comm | 0.080372 | 0.080372 | 0.080372 | 0.0 | 4.25 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.04 Other | | 0.16 | | | 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: 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 = 270 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228386 -1590.8694 -1590.8694 -3809.7835 -1677.1716 1023.7147 -10775.894 -1590.8694 0 1228400 -1590.9379 -1590.9379 -2379.2533 -1930.1946 -3655.1236 -1552.4418 -1590.9379 0 1228500 -1590.951 -1590.951 -19.103786 -247.70265 219.93045 -29.53916 -1590.951 0 1228600 -1590.9511 -1590.9511 -56.314807 -86.975876 -45.421916 -36.546629 -1590.9511 0 1228700 -1590.9512 -1590.9512 -2.8294267 -11.604342 -5.7045673 8.8206294 -1590.9512 0 1228800 -1590.9512 -1590.9512 -1.9226485 -1.944519 2.6628424 -6.486269 -1590.9512 0 1228900 -1590.9512 -1590.9512 -0.26690465 -0.10097491 -0.19284948 -0.50688956 -1590.9512 0 1229000 -1590.9512 -1590.9512 -0.26031386 -0.22230607 0.025967962 -0.58460348 -1590.9512 0 1229100 -1590.9512 -1590.9512 -0.095645582 -0.20625615 0.08913023 -0.16981083 -1590.9512 0 1229200 -1590.9512 -1590.9512 -5.3372102e-05 -0.00032706518 -0.00052421232 0.00069116119 -1590.9512 0 1229300 -1590.9512 -1590.9512 -1.7184291e-05 0.00022389358 -0.00021626441 -5.918204e-05 -1590.9512 0 1229400 -1590.9512 -1590.9512 8.5042903e-08 1.4831333e-06 -7.756672e-06 6.5286674e-06 -1590.9512 0 1229424 -1590.9512 -1590.9512 3.9738256e-08 -3.4742741e-09 1.7538205e-07 -5.2693005e-08 -1590.9512 0 Loop time of 3.28651 on 1 procs for 1038 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 = -1590.8694047 -1590.95116393 -1590.95116393 Force two-norm initial, final = 13.1122 8.79508e-10 Force max component initial, final = 12.3902 2.01562e-10 Final line search alpha, max atom move = 1 2.01562e-10 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4542 | 2.4542 | 2.4542 | 0.0 | 74.68 Neigh | 0.3544 | 0.3544 | 0.3544 | 0.0 | 10.78 Comm | 0.12481 | 0.12481 | 0.12481 | 0.0 | 3.80 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.016844 | 0.016844 | 0.016844 | 0.0 | 0.51 Other | | 0.3359 | | | 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: 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 = 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 : 1229424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229424 -1591.5312 -1591.5312 -2523.8616 -2248.7988 1659.0078 -6981.7939 -1591.5312 0 1229500 -1591.5642 -1591.5642 23.598075 -103.7218 83.970528 90.545502 -1591.5642 0 1229600 -1591.5651 -1591.5651 -30.743102 -27.052799 11.414726 -76.591234 -1591.5651 0 1229700 -1591.5651 -1591.5651 -0.72935492 -15.132106 -4.5269004 17.470942 -1591.5651 0 1229800 -1591.5651 -1591.5651 -0.89929521 -0.53280386 0.61086217 -2.775944 -1591.5651 0 1229900 -1591.5651 -1591.5651 0.3043218 2.9213994 -0.88358039 -1.1248536 -1591.5651 0 1230000 -1591.5651 -1591.5651 0.66025797 -1.210685 2.6249219 0.56653699 -1591.5651 0 1230100 -1591.5651 -1591.5651 0.36613112 -0.13380534 1.1129444 0.11925431 -1591.5651 0 1230200 -1591.5651 -1591.5651 0.0027305438 0.046781524 -0.016934291 -0.021655601 -1591.5651 0 1230300 -1591.5651 -1591.5651 -2.0367406e-06 -1.6946517e-05 3.0347926e-06 7.8015028e-06 -1591.5651 0 1230400 -1591.5651 -1591.5651 -1.4424599e-07 -3.2207833e-07 6.7506116e-07 -7.8572081e-07 -1591.5651 0 1230500 -1591.5651 -1591.5651 5.197799e-07 1.2839062e-06 2.4656192e-07 2.8871546e-08 -1591.5651 0 1230561 -1591.5651 -1591.5651 -2.4030322e-08 -1.4944233e-08 -5.5417053e-08 -1.7296804e-09 -1591.5651 0 Loop time of 4.02914 on 1 procs for 1137 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 = -1591.53116716 -1591.56513475 -1591.56513475 Force two-norm initial, final = 8.96897 7.51338e-11 Force max component initial, final = 8.02444 6.36686e-11 Final line search alpha, max atom move = 1 6.36686e-11 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8673 | 2.8673 | 2.8673 | 0.0 | 71.16 Neigh | 0.60636 | 0.60636 | 0.60636 | 0.0 | 15.05 Comm | 0.17602 | 0.17602 | 0.17602 | 0.0 | 4.37 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.01 Modify | 0.001379 | 0.001379 | 0.001379 | 0.0 | 0.03 Other | | 0.3777 | | | 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: 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 = 230 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 : 1230561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230561 -1591.7536 -1591.7536 -842.95508 -2701.1553 2346.1866 -2173.8966 -1591.7536 0 1230600 -1591.757 -1591.757 -226.71328 -137.56863 -548.36695 5.7957399 -1591.757 0 1230700 -1591.7572 -1591.7572 1.7442202 10.360778 -5.2639545 0.13583688 -1591.7572 0 1230800 -1591.7572 -1591.7572 0.67838999 1.9224253 -6.8603536 6.9730982 -1591.7572 0 1230900 -1591.7572 -1591.7572 0.35005661 0.5148415 -0.82212036 1.3574487 -1591.7572 0 1231000 -1591.7572 -1591.7572 -0.085227064 -0.20785293 0.026485001 -0.074313262 -1591.7572 0 1231100 -1591.7572 -1591.7572 -0.012976104 -0.0068998444 -0.025829622 -0.0061988455 -1591.7572 0 1231200 -1591.7572 -1591.7572 0.0040238158 -0.0017999 0.0025169165 0.011354431 -1591.7572 0 1231300 -1591.7572 -1591.7572 -1.553365e-06 0.00011935511 -0.00011081977 -1.3195435e-05 -1591.7572 0 1231312 -1591.7572 -1591.7572 -1.5269215e-07 -3.2435345e-06 2.5721204e-06 2.1333765e-07 -1591.7572 0 Loop time of 2.18107 on 1 procs for 751 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 = -1591.75356578 -1591.7572034 -1591.7572034 Force two-norm initial, final = 4.86904 2.23676e-08 Force max component initial, final = 3.10374 5.04893e-09 Final line search alpha, max atom move = 1 5.04893e-09 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5881 | 1.5881 | 1.5881 | 0.0 | 72.82 Neigh | 0.26767 | 0.26767 | 0.26767 | 0.0 | 12.27 Comm | 0.086605 | 0.086605 | 0.086605 | 0.0 | 3.97 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.04 Other | | 0.2374 | | | 10.89 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: 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 = 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 : 1231312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231312 -1591.5507 -1591.5507 814.21441 -2863.158 2827.2431 2478.5581 -1591.5507 0 1231400 -1591.5554 -1591.5554 -167.50914 -124.78962 -49.753892 -327.98392 -1591.5554 0 1231500 -1591.5555 -1591.5555 2.3185466 19.04319 -13.12111 1.0335604 -1591.5555 0 1231600 -1591.5555 -1591.5555 -1.5468303 2.0876477 2.5519158 -9.2800545 -1591.5555 0 1231700 -1591.5555 -1591.5555 -0.014103107 -0.0079381487 0.025679684 -0.060050856 -1591.5555 0 1231800 -1591.5555 -1591.5555 -0.00062656323 -0.007514127 -0.043421655 0.049056092 -1591.5555 0 1231900 -1591.5555 -1591.5555 -0.0055989454 -0.0072533197 -0.0056002699 -0.0039432467 -1591.5555 0 1232000 -1591.5555 -1591.5555 -1.0146835e-05 1.3301032e-05 5.735697e-05 -0.00010109851 -1591.5555 0 1232097 -1591.5555 -1591.5555 2.4929302e-08 9.8862765e-09 7.2649679e-08 -7.7480494e-09 -1591.5555 0 Loop time of 1.88831 on 1 procs for 785 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 = -1591.550739 -1591.55549243 -1591.55549243 Force two-norm initial, final = 5.501 1.24557e-10 Force max component initial, final = 3.28962 8.34616e-11 Final line search alpha, max atom move = 1 8.34616e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3529 | 1.3529 | 1.3529 | 0.0 | 71.64 Neigh | 0.21201 | 0.21201 | 0.21201 | 0.0 | 11.23 Comm | 0.085837 | 0.085837 | 0.085837 | 0.0 | 4.55 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.05 Other | | 0.2365 | | | 12.53 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: 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 = 138 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 : 1232097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232097 -1591.051 -1591.051 2132.7236 -2714.2535 3006.772 6105.6524 -1591.051 0 1232100 -1591.0539 -1591.0539 1593.708 439.89217 60.222809 4281.0091 -1591.0539 0 1232200 -1591.074 -1591.074 -143.70344 73.844734 -305.87914 -199.07593 -1591.074 0 1232300 -1591.0743 -1591.0743 -36.908867 -41.29906 -3.4304617 -65.997078 -1591.0743 0 1232400 -1591.0743 -1591.0743 -2.0125746 -2.5453865 0.51124346 -4.0035809 -1591.0743 0 1232500 -1591.0743 -1591.0743 0.3400084 0.75901185 -1.0794768 1.3404901 -1591.0743 0 1232600 -1591.0743 -1591.0743 -0.27826485 -0.41777854 -0.89160015 0.47458413 -1591.0743 0 1232700 -1591.0743 -1591.0743 0.010494618 0.0068233134 0.011876646 0.012783896 -1591.0743 0 1232729 -1591.0743 -1591.0743 -0.0019144594 -0.0015977061 -0.0036520168 -0.00049365537 -1591.0743 0 Loop time of 1.72832 on 1 procs for 632 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 = -1591.05099791 -1591.07432976 -1591.07432976 Force two-norm initial, final = 8.6789 2.05126e-05 Force max component initial, final = 7.0156 4.22693e-06 Final line search alpha, max atom move = 1 4.22693e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.292 | 1.292 | 1.292 | 0.0 | 74.75 Neigh | 0.21979 | 0.21979 | 0.21979 | 0.0 | 12.72 Comm | 0.06857 | 0.06857 | 0.06857 | 0.0 | 3.97 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.012449 | 0.012449 | 0.012449 | 0.0 | 0.72 Other | | 0.1354 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1232729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232729 -1590.4158 -1590.4158 2866.066 -2401.7718 2887.9772 8111.9924 -1590.4158 0 1232800 -1590.4533 -1590.4533 165.66095 518.45491 -56.045604 34.573536 -1590.4533 0 1232900 -1590.4543 -1590.4543 15.9067 -7.7260543 7.0991608 48.346995 -1590.4543 0 1233000 -1590.4543 -1590.4543 1.3934393 4.4221216 0.76186708 -1.0036709 -1590.4543 0 1233100 -1590.4543 -1590.4543 5.6400206 0.12753435 10.190313 6.6022148 -1590.4543 0 1233200 -1590.4543 -1590.4543 0.28617635 -0.084560763 0.33969417 0.60339563 -1590.4543 0 1233282 -1590.4543 -1590.4543 0.11431103 0.041037943 0.13020184 0.1716933 -1590.4543 0 Loop time of 1.42534 on 1 procs for 553 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 = -1590.41577206 -1590.45434854 -1590.45434854 Force two-norm initial, final = 10.6351 0.000264469 Force max component initial, final = 9.32278 0.000197307 Final line search alpha, max atom move = 1 0.000197307 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0182 | 1.0182 | 1.0182 | 0.0 | 71.43 Neigh | 0.22816 | 0.22816 | 0.22816 | 0.0 | 16.01 Comm | 0.038494 | 0.038494 | 0.038494 | 0.0 | 2.70 Output | 0.012355 | 0.012355 | 0.012355 | 0.0 | 0.87 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.04 Other | | 0.1275 | | | 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: 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 = 149 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 : 1233282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233282 -1589.7678 -1589.7678 3009.6742 -2053.7863 2607.547 8475.262 -1589.7678 0 1233300 -1589.8024 -1589.8024 -461.44075 -524.83765 251.20077 -1110.6854 -1589.8024 0 1233400 -1589.8096 -1589.8096 100.84591 -92.358854 291.02012 103.87645 -1589.8096 0 1233500 -1589.8097 -1589.8097 -4.4282829 2.5500648 -21.737213 5.9022997 -1589.8097 0 1233600 -1589.8097 -1589.8097 0.34099606 -7.5380835 2.0137784 6.5472933 -1589.8097 0 1233700 -1589.8097 -1589.8097 2.6640555 9.9093955 2.0010637 -3.9182926 -1589.8097 0 1233800 -1589.8097 -1589.8097 0.64143304 2.5421557 0.084027138 -0.70188372 -1589.8097 0 1233900 -1589.8097 -1589.8097 -0.022183995 0.032620457 -0.018719323 -0.080453119 -1589.8097 0 1234000 -1589.8097 -1589.8097 -0.047631881 -0.030913009 -0.020387393 -0.091595241 -1589.8097 0 1234100 -1589.8097 -1589.8097 -2.5991859e-07 3.9950717e-05 -8.1831339e-06 -3.2547339e-05 -1589.8097 0 1234200 -1589.8097 -1589.8097 4.2783433e-08 -4.0944075e-08 1.4311139e-07 2.6182982e-08 -1589.8097 0 1234203 -1589.8097 -1589.8097 -1.5628337e-08 -1.6881854e-08 -6.7937512e-10 -2.9323782e-08 -1589.8097 0 Loop time of 2.77032 on 1 procs for 921 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 = -1589.7678435 -1589.80970179 -1589.80970179 Force two-norm initial, final = 10.8504 1.02891e-10 Force max component initial, final = 9.74285 3.37077e-11 Final line search alpha, max atom move = 1 3.37077e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9378 | 1.9378 | 1.9378 | 0.0 | 69.95 Neigh | 0.49361 | 0.49361 | 0.49361 | 0.0 | 17.82 Comm | 0.10164 | 0.10164 | 0.10164 | 0.0 | 3.67 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.04 Other | | 0.236 | | | 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: 59692 ave 59692 max 59692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59692 Ave neighs/atom = 514.586 Neighbor list builds = 269 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 : 1234203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234203 -1589.1805 -1589.1805 2769.303 -1702.4791 2189.3195 7821.0684 -1589.1805 0 1234300 -1589.2158 -1589.2158 -139.21782 288.18899 -178.03835 -527.80411 -1589.2158 0 1234400 -1589.216 -1589.216 -8.1323437 -13.704673 -8.4673865 -2.2249714 -1589.216 0 1234500 -1589.216 -1589.216 -4.4201968 -2.8962062 -18.547512 8.1831281 -1589.216 0 1234600 -1589.216 -1589.216 0.69030916 0.73930328 -0.24070666 1.5723309 -1589.216 0 1234700 -1589.216 -1589.216 0.36852177 -0.12410181 0.72258368 0.50708343 -1589.216 0 1234800 -1589.216 -1589.216 -0.07216865 0.18236268 -0.41537596 0.016507325 -1589.216 0 1234900 -1589.216 -1589.216 -0.009438198 0.097652239 -0.073542926 -0.052423907 -1589.216 0 1235000 -1589.216 -1589.216 -0.10980208 -0.18502913 -0.08410057 -0.060276528 -1589.216 0 1235100 -1589.216 -1589.216 -0.0011354593 -0.00013441479 0.0055418691 -0.0088138323 -1589.216 0 1235185 -1589.216 -1589.216 0.0014078651 0.001678261 0.0012822996 0.0012630346 -1589.216 0 Loop time of 2.71404 on 1 procs for 982 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 = -1589.18052596 -1589.21596545 -1589.21596545 Force two-norm initial, final = 9.90115 2.84949e-06 Force max component initial, final = 8.99341 1.93053e-06 Final line search alpha, max atom move = 1 1.93053e-06 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9758 | 1.9758 | 1.9758 | 0.0 | 72.80 Neigh | 0.32994 | 0.32994 | 0.32994 | 0.0 | 12.16 Comm | 0.14326 | 0.14326 | 0.14326 | 0.0 | 5.28 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.04 Other | | 0.2637 | | | 9.72 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: 59612 ave 59612 max 59612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59612 Ave neighs/atom = 513.897 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 : 1235185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235185 -1588.6915 -1588.6915 2320.6277 -1348.9267 1721.3219 6589.4879 -1588.6915 0 1235200 -1588.7121 -1588.7121 -131.64062 679.80501 -2063.2404 988.51353 -1588.7121 0 1235300 -1588.7166 -1588.7166 24.219488 14.736806 -2.9862114 60.90787 -1588.7166 0 1235400 -1588.7167 -1588.7167 -6.1413075 -3.0999422 -7.245842 -8.0781382 -1588.7167 0 1235500 -1588.7167 -1588.7167 2.4278981 3.0787631 2.108715 2.0962164 -1588.7167 0 1235600 -1588.7167 -1588.7167 -0.29763694 -0.31391284 -0.30872859 -0.27026939 -1588.7167 0 1235700 -1588.7167 -1588.7167 -0.23025524 -0.10619193 -0.58721003 0.0026362338 -1588.7167 0 1235800 -1588.7167 -1588.7167 0.00043157947 -0.0029772263 0.0010608 0.0032111647 -1588.7167 0 1235900 -1588.7167 -1588.7167 -8.2426758e-07 8.9640581e-07 5.4942663e-08 -3.4241512e-06 -1588.7167 0 1235970 -1588.7167 -1588.7167 -4.1664172e-08 -5.8874552e-08 -1.2274916e-09 -6.4890472e-08 -1588.7167 0 Loop time of 2.45767 on 1 procs for 785 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 = -1588.69152135 -1588.7167021 -1588.7167021 Force two-norm initial, final = 8.28571 1.45391e-10 Force max component initial, final = 7.57926 7.46352e-11 Final line search alpha, max atom move = 1 7.46352e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7199 | 1.7199 | 1.7199 | 0.0 | 69.98 Neigh | 0.43298 | 0.43298 | 0.43298 | 0.0 | 17.62 Comm | 0.12869 | 0.12869 | 0.12869 | 0.0 | 5.24 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.04 Other | | 0.1749 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1235970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235970 -1588.3224 -1588.3224 1806.7293 -906.91669 1285.7179 5041.3865 -1588.3224 0 1236000 -1588.3359 -1588.3359 95.647334 -8.6650078 128.54315 167.06386 -1588.3359 0 1236100 -1588.337 -1588.337 -84.929577 47.074535 -174.58677 -127.27649 -1588.337 0 1236200 -1588.3371 -1588.3371 2.4580685 10.701688 -9.8085049 6.4810227 -1588.3371 0 1236300 -1588.3371 -1588.3371 0.046289388 -0.094737234 -0.086844179 0.32044958 -1588.3371 0 1236400 -1588.3371 -1588.3371 0.026234629 -0.13667103 -0.14845677 0.36383169 -1588.3371 0 1236500 -1588.3371 -1588.3371 0.0071229397 0.0043276891 0.0071155292 0.0099256008 -1588.3371 0 1236600 -1588.3371 -1588.3371 -5.2171512e-07 -3.2462535e-05 2.2500455e-05 8.3969355e-06 -1588.3371 0 1236681 -1588.3371 -1588.3371 -5.9599225e-07 -1.5885883e-07 -3.7383209e-07 -1.2552858e-06 -1588.3371 0 Loop time of 2.0984 on 1 procs for 711 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 = -1588.32236882 -1588.3370916 -1588.3370916 Force two-norm initial, final = 6.30211 1.52297e-09 Force max component initial, final = 5.79998 1.44415e-09 Final line search alpha, max atom move = 1 1.44415e-09 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4373 | 1.4373 | 1.4373 | 0.0 | 68.49 Neigh | 0.41189 | 0.41189 | 0.41189 | 0.0 | 19.63 Comm | 0.050794 | 0.050794 | 0.050794 | 0.0 | 2.42 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.04 Other | | 0.1975 | | | 9.41 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: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 155 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 : 1236681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236681 -1588.0818 -1588.0818 1116.4295 -694.86588 784.01406 3260.1404 -1588.0818 0 1236700 -1588.0871 -1588.0871 112.02787 -262.03975 305.14067 292.98269 -1588.0871 0 1236800 -1588.088 -1588.088 -8.2154872 10.450966 -22.855223 -12.242204 -1588.088 0 1236900 -1588.088 -1588.088 4.2322075 3.6410267 6.0190994 3.0364965 -1588.088 0 1237000 -1588.088 -1588.088 0.24572355 -0.70308789 -1.2960211 2.7362796 -1588.088 0 1237100 -1588.088 -1588.088 0.017902776 0.023748341 0.015505287 0.014454699 -1588.088 0 1237200 -1588.088 -1588.088 6.1630209e-05 -0.0010022786 0.0024078972 -0.001220728 -1588.088 0 1237300 -1588.088 -1588.088 1.7119971e-05 -4.5606716e-05 0.00016456462 -6.7597988e-05 -1588.088 0 1237400 -1588.088 -1588.088 1.8590344e-06 4.3979108e-06 -3.6160967e-06 4.7952892e-06 -1588.088 0 1237500 -1588.088 -1588.088 -1.9344473e-07 -3.8577426e-07 -5.1465451e-07 3.2009456e-07 -1588.088 0 1237559 -1588.088 -1588.088 1.0527839e-08 1.0026539e-08 1.4134814e-08 7.422163e-09 -1588.088 0 Loop time of 2.37492 on 1 procs for 878 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 = -1588.08175964 -1588.08804627 -1588.08804627 Force two-norm initial, final = 4.08715 4.43518e-11 Force max component initial, final = 3.7514 1.62664e-11 Final line search alpha, max atom move = 1 1.62664e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7735 | 1.7735 | 1.7735 | 0.0 | 74.68 Neigh | 0.24391 | 0.24391 | 0.24391 | 0.0 | 10.27 Comm | 0.12169 | 0.12169 | 0.12169 | 0.0 | 5.12 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.04 Other | | 0.2345 | | | 9.88 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: 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 = 121 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 : 1237559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237559 -1587.9742 -1587.9742 530.66922 -260.54276 357.35267 1495.1978 -1587.9742 0 1237600 -1587.9755 -1587.9755 -52.013574 23.605756 -20.631694 -159.01478 -1587.9755 0 1237700 -1587.9756 -1587.9756 -1.0986705 -0.34941083 -0.70580123 -2.2407995 -1587.9756 0 1237800 -1587.9756 -1587.9756 0.45084785 -3.3102934 3.4091035 1.2537335 -1587.9756 0 1237900 -1587.9756 -1587.9756 0.15057718 0.32371741 -1.3656322 1.4936464 -1587.9756 0 1237972 -1587.9756 -1587.9756 0.016460616 0.10520742 0.11269062 -0.1685162 -1587.9756 0 Loop time of 0.936223 on 1 procs for 413 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 = -1587.97423299 -1587.97555946 -1587.97555946 Force two-norm initial, final = 1.8608 0.00038882 Force max component initial, final = 1.7207 0.000193931 Final line search alpha, max atom move = 1 0.000193931 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69747 | 0.69747 | 0.69747 | 0.0 | 74.50 Neigh | 0.13091 | 0.13091 | 0.13091 | 0.0 | 13.98 Comm | 0.031509 | 0.031509 | 0.031509 | 0.0 | 3.37 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.05 Other | | 0.07576 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1237972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237972 -1588 -1588 -105.39729 56.190633 -69.291187 -303.0913 -1588 0 1238000 -1588 -1588 2.9495967 8.1172646 5.9449722 -5.2134466 -1588 0 1238100 -1588 -1588 2.4691393 -3.815269 4.9811463 6.2415407 -1588 0 1238200 -1588 -1588 0.0321791 0.096039248 -0.14957363 0.15007169 -1588 0 1238300 -1588 -1588 -0.17087742 -0.11924928 -0.14407833 -0.24930466 -1588 0 1238400 -1588 -1588 0.00024037491 9.4604949e-08 0.00026657767 0.00045445246 -1588 0 1238500 -1588 -1588 -1.2559404e-06 1.4604268e-05 -6.5473957e-06 -1.1824693e-05 -1588 0 1238600 -1588 -1588 -7.183609e-06 5.3410418e-08 -1.3362657e-05 -8.2415802e-06 -1588 0 1238700 -1588 -1588 -2.0088594e-07 -1.0285647e-07 -3.4453119e-07 -1.5527017e-07 -1588 0 1238745 -1588 -1588 7.8901848e-08 -2.6974466e-08 4.1124942e-08 2.2255507e-07 -1588 0 Loop time of 1.44003 on 1 procs for 773 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 = -1587.99998157 -1588.00003521 -1588.00003521 Force two-norm initial, final = 0.376437 2.68713e-10 Force max component initial, final = 0.348823 2.56135e-10 Final line search alpha, max atom move = 1 2.56135e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1548 | 1.1548 | 1.1548 | 0.0 | 80.19 Neigh | 0.077659 | 0.077659 | 0.077659 | 0.0 | 5.39 Comm | 0.049441 | 0.049441 | 0.049441 | 0.0 | 3.43 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.06 Other | | 0.157 | | | 10.90 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: 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 = 68 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238745 -1588.1598 -1588.1598 -714.72699 392.04643 -464.08027 -2072.1471 -1588.1598 0 1238800 -1588.1623 -1588.1623 -38.265632 -8.1949824 -148.81836 42.216451 -1588.1623 0 1238900 -1588.1623 -1588.1623 -58.197135 -7.0160798 -46.603476 -120.97185 -1588.1623 0 1239000 -1588.1623 -1588.1623 0.12049914 0.47205539 2.1622741 -2.2728321 -1588.1623 0 1239100 -1588.1623 -1588.1623 -1.0710857 -0.31615977 -0.6360947 -2.2610027 -1588.1623 0 1239200 -1588.1623 -1588.1623 -0.15833825 -0.29574429 0.069718687 -0.24898913 -1588.1623 0 1239300 -1588.1623 -1588.1623 -0.0046784116 -0.0060904945 -0.0029136527 -0.0050310876 -1588.1623 0 1239353 -1588.1623 -1588.1623 -0.0016571493 -0.0040677711 0.00049331863 -0.0013969955 -1588.1623 0 Loop time of 2.08735 on 1 procs for 608 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 = -1588.15976766 -1588.16233281 -1588.16233281 Force two-norm initial, final = 2.5739 9.39076e-06 Force max component initial, final = 2.38477 4.68105e-06 Final line search alpha, max atom move = 1 4.68105e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6253 | 1.6253 | 1.6253 | 0.0 | 77.86 Neigh | 0.23404 | 0.23404 | 0.23404 | 0.0 | 11.21 Comm | 0.070972 | 0.070972 | 0.070972 | 0.0 | 3.40 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.03 Other | | 0.1562 | | | 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: 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 = 138 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 : 1239353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239353 -1588.4518 -1588.4518 -1282.5987 740.13847 -903.83301 -3684.1015 -1588.4518 0 1239400 -1588.4598 -1588.4598 -0.072439393 -110.03677 84.644519 25.174936 -1588.4598 0 1239500 -1588.4602 -1588.4602 156.70103 187.22086 206.29817 76.584064 -1588.4602 0 1239600 -1588.4603 -1588.4603 0.57995878 -0.22679583 2.6125516 -0.64587939 -1588.4603 0 1239700 -1588.4603 -1588.4603 -0.34205402 -0.55162148 -0.56462185 0.090081272 -1588.4603 0 1239800 -1588.4603 -1588.4603 0.074303905 0.031530246 0.14817212 0.04320935 -1588.4603 0 1239900 -1588.4603 -1588.4603 0.033806297 0.068482449 0.06017494 -0.027238497 -1588.4603 0 1239972 -1588.4603 -1588.4603 0.015538213 -0.030935364 -0.028851363 0.10640137 -1588.4603 0 Loop time of 1.86153 on 1 procs for 619 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 = -1588.45177556 -1588.46025188 -1588.46025188 Force two-norm initial, final = 4.61037 0.000133128 Force max component initial, final = 4.2396 0.000122447 Final line search alpha, max atom move = 1 0.000122447 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2602 | 1.2602 | 1.2602 | 0.0 | 67.70 Neigh | 0.35387 | 0.35387 | 0.35387 | 0.0 | 19.01 Comm | 0.070866 | 0.070866 | 0.070866 | 0.0 | 3.81 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.016337 | 0.016337 | 0.016337 | 0.0 | 0.88 Other | | 0.1601 | | | 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 = 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 : 1239972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239972 -1588.8686 -1588.8686 -1820.0131 1009.8148 -1291.4327 -5178.4215 -1588.8686 0 1240000 -1588.8838 -1588.8838 -692.28537 -1513.1086 -217.09552 -346.652 -1588.8838 0 1240100 -1588.8855 -1588.8855 -125.8793 -120.06056 -283.22451 25.647167 -1588.8855 0 1240200 -1588.8857 -1588.8857 7.9652096 26.573384 -14.998126 12.320371 -1588.8857 0 1240300 -1588.8857 -1588.8857 -2.7671359 -3.8255583 -3.6256508 -0.85019872 -1588.8857 0 1240400 -1588.8857 -1588.8857 0.16937051 0.259265 0.082032422 0.16681409 -1588.8857 0 1240500 -1588.8857 -1588.8857 -0.096159338 -0.096812979 -0.10838884 -0.083276198 -1588.8857 0 1240589 -1588.8857 -1588.8857 -0.07798697 -0.11168493 -0.081667858 -0.040608122 -1588.8857 0 Loop time of 1.96937 on 1 procs for 617 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 = -1588.86855686 -1588.88566786 -1588.88566786 Force two-norm initial, final = 6.48082 0.000185843 Force max component initial, final = 5.9584 0.000128475 Final line search alpha, max atom move = 1 0.000128475 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1892 | 1.1892 | 1.1892 | 0.0 | 60.39 Neigh | 0.53202 | 0.53202 | 0.53202 | 0.0 | 27.01 Comm | 0.048345 | 0.048345 | 0.048345 | 0.0 | 2.45 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.04 Other | | 0.199 | | | 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: 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 = 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 : 1240589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240589 -1589.3961 -1589.3961 -2262.7765 1326.373 -1684.7686 -6429.9341 -1589.3961 0 1240600 -1589.4178 -1589.4178 -282.80318 1064.5653 -2130.6114 217.63654 -1589.4178 0 1240700 -1589.423 -1589.423 -151.99681 -129.35772 -27.487037 -299.14566 -1589.423 0 1240800 -1589.4231 -1589.4231 1.8616131 1.8187025 1.7640607 2.002076 -1589.4231 0 1240900 -1589.4231 -1589.4231 8.6853981 5.7902211 11.614534 8.6514392 -1589.4231 0 1241000 -1589.4231 -1589.4231 -0.18195548 0.00056648131 -0.72661937 0.18018646 -1589.4231 0 1241100 -1589.4231 -1589.4231 -0.033883595 -0.051864808 -0.18681049 0.13702451 -1589.4231 0 1241200 -1589.4231 -1589.4231 -0.0097243875 -0.066680887 0.021477669 0.016030056 -1589.4231 0 1241300 -1589.4231 -1589.4231 0.0018135866 0.0018375225 0.0017744684 0.0018287689 -1589.4231 0 1241319 -1589.4231 -1589.4231 -5.4392364e-05 0.00096475151 -0.0014460525 0.00031812385 -1589.4231 0 Loop time of 1.79956 on 1 procs for 730 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 = -1589.39606757 -1589.42310222 -1589.42310222 Force two-norm initial, final = 8.08628 2.97819e-06 Force max component initial, final = 7.39694 1.66318e-06 Final line search alpha, max atom move = 1 1.66318e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3379 | 1.3379 | 1.3379 | 0.0 | 74.35 Neigh | 0.20893 | 0.20893 | 0.20893 | 0.0 | 11.61 Comm | 0.049437 | 0.049437 | 0.049437 | 0.0 | 2.75 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.04 Other | | 0.2024 | | | 11.24 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: 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 = 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 : 1241319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241319 -1590.0083 -1590.0083 -2582.2985 1618.9808 -2067.861 -7298.0151 -1590.0083 0 1241400 -1590.0435 -1590.0435 -19.650793 -60.763833 -48.026176 49.837631 -1590.0435 0 1241500 -1590.0439 -1590.0439 -3.2978131 -2.0717315 -5.4125813 -2.4091266 -1590.0439 0 1241600 -1590.0439 -1590.0439 2.1552422 -2.5974085 0.0020330212 9.061102 -1590.0439 0 1241700 -1590.0439 -1590.0439 -4.7311697 -3.8407277 -4.8017957 -5.5509858 -1590.0439 0 1241800 -1590.0439 -1590.0439 -0.015732975 0.01303666 -0.054297646 -0.0059379385 -1590.0439 0 1241864 -1590.0439 -1590.0439 0.039504049 0.044970421 0.058338503 0.015203223 -1590.0439 0 Loop time of 1.37157 on 1 procs for 545 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 = -1590.00831362 -1590.043922 -1590.043922 Force two-norm initial, final = 9.2504 8.67503e-05 Force max component initial, final = 8.39349 6.70809e-05 Final line search alpha, max atom move = 1 6.70809e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0085 | 1.0085 | 1.0085 | 0.0 | 73.53 Neigh | 0.22526 | 0.22526 | 0.22526 | 0.0 | 16.42 Comm | 0.038697 | 0.038697 | 0.038697 | 0.0 | 2.82 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.04 Other | | 0.09849 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1241864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241864 -1590.6555 -1590.6555 -2657.742 1970.4412 -2401.2924 -7542.3749 -1590.6555 0 1241900 -1590.6916 -1590.6916 -125.85484 -339.20544 173.71138 -212.07046 -1590.6916 0 1242000 -1590.6939 -1590.6939 16.44067 -79.54984 18.834249 110.0376 -1590.6939 0 1242100 -1590.6941 -1590.6941 14.145828 2.3891788 31.220029 8.8282774 -1590.6941 0 1242200 -1590.6941 -1590.6941 1.7237625 7.1769563 -0.7204154 -1.2852534 -1590.6941 0 1242300 -1590.6941 -1590.6941 -0.36594969 0.20184293 -2.0577175 0.7580255 -1590.6941 0 1242400 -1590.6941 -1590.6941 -0.027932378 0.13240896 -0.10898949 -0.1072166 -1590.6941 0 1242500 -1590.6941 -1590.6941 -0.012784843 -0.048995712 -0.025125608 0.035766792 -1590.6941 0 1242501 -1590.6941 -1590.6941 0.071120304 0.029330481 0.13618431 0.047846121 -1590.6941 0 Loop time of 1.94953 on 1 procs for 637 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 = -1590.65547746 -1590.69407602 -1590.69407602 Force two-norm initial, final = 9.71948 0.000181009 Force max component initial, final = 8.67209 0.000156553 Final line search alpha, max atom move = 1 0.000156553 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2594 | 1.2594 | 1.2594 | 0.0 | 64.60 Neigh | 0.47103 | 0.47103 | 0.47103 | 0.0 | 24.16 Comm | 0.063347 | 0.063347 | 0.063347 | 0.0 | 3.25 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.04 Other | | 0.1549 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1242501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242501 -1591.2522 -1591.2522 -2440.5573 2267.5587 -2657.8977 -6931.3328 -1591.2522 0 1242600 -1591.2843 -1591.2843 20.632136 146.10077 -152.96808 68.763712 -1591.2843 0 1242700 -1591.2845 -1591.2845 -7.7137374 -4.6011495 -22.209243 3.6691799 -1591.2845 0 1242800 -1591.2845 -1591.2845 5.6638608 8.5567464 6.885491 1.549345 -1591.2845 0 1242890 -1591.2845 -1591.2845 -0.029493613 -0.12803573 0.0032528142 0.036302076 -1591.2845 0 Loop time of 1.541 on 1 procs for 389 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 = -1591.25217117 -1591.2845313 -1591.2845313 Force two-norm initial, final = 9.22133 0.000170168 Force max component initial, final = 7.9673 0.000147106 Final line search alpha, max atom move = 1 0.000147106 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95214 | 0.95214 | 0.95214 | 0.0 | 61.79 Neigh | 0.44734 | 0.44734 | 0.44734 | 0.0 | 29.03 Comm | 0.048747 | 0.048747 | 0.048747 | 0.0 | 3.16 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.03 Other | | 0.09227 | | | 5.99 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: 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 = 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 : 1242890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242890 -1591.6737 -1591.6737 -1642.3667 2568.821 -2752.2493 -4743.6717 -1591.6737 0 1242900 -1591.6858 -1591.6858 -1928.5216 -1665.7339 -3051.2732 -1068.5578 -1591.6858 0 1243000 -1591.6894 -1591.6894 9.7406146 -13.729569 30.279558 12.671855 -1591.6894 0 1243100 -1591.6895 -1591.6895 1.3884397 -7.8378896 15.100615 -3.0974066 -1591.6895 0 1243200 -1591.6895 -1591.6895 -0.26901824 -2.1192425 -0.047607471 1.3597952 -1591.6895 0 1243300 -1591.6895 -1591.6895 0.16362212 0.22923841 0.24365258 0.01797537 -1591.6895 0 1243400 -1591.6895 -1591.6895 0.035663581 0.013418348 0.013094229 0.080478166 -1591.6895 0 1243472 -1591.6895 -1591.6895 0.052886539 0.061084598 0.081414215 0.016160804 -1591.6895 0 Loop time of 1.49507 on 1 procs for 582 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 = -1591.6736579 -1591.68950602 -1591.68950602 Force two-norm initial, final = 7.14809 0.000119286 Force max component initial, final = 5.45131 9.35596e-05 Final line search alpha, max atom move = 1 9.35596e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0509 | 1.0509 | 1.0509 | 0.0 | 70.29 Neigh | 0.2316 | 0.2316 | 0.2316 | 0.0 | 15.49 Comm | 0.052775 | 0.052775 | 0.052775 | 0.0 | 3.53 Output | 0.012376 | 0.012376 | 0.012376 | 0.0 | 0.83 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.04 Other | | 0.1468 | | | 9.82 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: 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 = 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 : 1243472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243472 -1591.7682 -1591.7682 -257.25485 2769.2423 -2616.5449 -924.46202 -1591.7682 0 1243500 -1591.7694 -1591.7694 3.6957426 -24.280016 174.68799 -139.32074 -1591.7694 0 1243600 -1591.7694 -1591.7694 1.6223424 2.4804558 1.4609911 0.92558042 -1591.7694 0 1243700 -1591.7694 -1591.7694 0.39814286 -0.8391311 2.9194864 -0.88592672 -1591.7694 0 1243800 -1591.7694 -1591.7694 0.73626401 1.4462071 0.58351941 0.17906553 -1591.7694 0 1243900 -1591.7694 -1591.7694 -0.12363237 -0.13137418 -0.095039482 -0.14448344 -1591.7694 0 1244000 -1591.7694 -1591.7694 -0.1692622 -0.25318817 -0.21228857 -0.042309851 -1591.7694 0 1244100 -1591.7694 -1591.7694 -0.047478339 -0.019323534 -0.0561976 -0.066913883 -1591.7694 0 1244200 -1591.7694 -1591.7694 -0.001226968 0.010124578 0.0068328004 -0.020638282 -1591.7694 0 1244300 -1591.7694 -1591.7694 -0.00025282409 -0.00020416191 -0.00025438372 -0.00029992662 -1591.7694 0 1244400 -1591.7694 -1591.7694 -1.6058222e-06 -1.6757368e-06 -3.192858e-06 5.1128332e-08 -1591.7694 0 1244458 -1591.7694 -1591.7694 -2.6065254e-07 -2.0837711e-07 -4.79456e-07 -9.412452e-08 -1591.7694 0 Loop time of 2.33058 on 1 procs for 986 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 = -1591.76816316 -1591.76944413 -1591.76944413 Force two-norm initial, final = 4.51848 6.16912e-10 Force max component initial, final = 3.18183 5.50976e-10 Final line search alpha, max atom move = 1 5.50976e-10 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8334 | 1.8334 | 1.8334 | 0.0 | 78.67 Neigh | 0.15222 | 0.15222 | 0.15222 | 0.0 | 6.53 Comm | 0.081794 | 0.081794 | 0.081794 | 0.0 | 3.51 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.05 Other | | 0.2618 | | | 11.23 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: 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 = 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 : 1244458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244458 -1591.4203 -1591.4203 1517.7774 2725.33 -2237.9822 4065.9845 -1591.4203 0 1244500 -1591.4305 -1591.4305 386.17205 635.02787 591.22483 -67.736554 -1591.4305 0 1244600 -1591.431 -1591.431 -18.820607 -24.051419 -30.553544 -1.8568581 -1591.431 0 1244700 -1591.431 -1591.431 19.29301 13.018597 27.390539 17.469895 -1591.431 0 1244800 -1591.431 -1591.431 -0.24169641 -2.2126376 -1.7209359 3.2084843 -1591.431 0 1244900 -1591.431 -1591.431 0.00068778758 -0.0092629985 -0.021475115 0.032801477 -1591.431 0 1245000 -1591.431 -1591.431 0.00011875008 0.00030684489 -0.00024275522 0.00029216057 -1591.431 0 1245100 -1591.431 -1591.431 4.6395319e-07 1.3121577e-05 -1.5638366e-06 -1.0165881e-05 -1591.431 0 1245159 -1591.431 -1591.431 -2.1705202e-08 -5.6920531e-08 3.6753072e-07 -3.757258e-07 -1591.431 0 Loop time of 1.95367 on 1 procs for 701 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 = -1591.42029069 -1591.43102143 -1591.43102143 Force two-norm initial, final = 6.3418 7.37712e-10 Force max component initial, final = 4.67165 4.31679e-10 Final line search alpha, max atom move = 1 4.31679e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3482 | 1.3482 | 1.3482 | 0.0 | 69.01 Neigh | 0.34498 | 0.34498 | 0.34498 | 0.0 | 17.66 Comm | 0.091907 | 0.091907 | 0.091907 | 0.0 | 4.70 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.04 Other | | 0.1677 | | | 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: 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 = 167 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245159 -1590.6316 -1590.6316 3429.076 2397.161 -1657.4555 9547.5226 -1590.6316 0 1245200 -1590.682 -1590.682 -160.74206 -233.85216 -348.82688 100.45285 -1590.682 0 1245300 -1590.6855 -1590.6855 -27.634721 -1.7845707 -26.702124 -54.417469 -1590.6855 0 1245400 -1590.6856 -1590.6856 2.2007245 -7.7804044 6.6307248 7.7518531 -1590.6856 0 1245500 -1590.6856 -1590.6856 -0.60470649 0.75438462 -2.8723103 0.30380625 -1590.6856 0 1245600 -1590.6856 -1590.6856 -2.2537164 -4.145162 0.82932498 -3.4453122 -1590.6856 0 1245700 -1590.6856 -1590.6856 0.0079523291 -0.0091141917 -0.00810196 0.041073139 -1590.6856 0 1245763 -1590.6856 -1590.6856 -0.17631764 -0.43060001 0.10497738 -0.20333029 -1590.6856 0 Loop time of 1.53062 on 1 procs for 604 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 = -1590.63156231 -1590.68558227 -1590.68558227 Force two-norm initial, final = 11.933 0.000571942 Force max component initial, final = 10.9712 0.000494953 Final line search alpha, max atom move = 1 0.000494953 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.077 | 1.077 | 1.077 | 0.0 | 70.36 Neigh | 0.28721 | 0.28721 | 0.28721 | 0.0 | 18.76 Comm | 0.04466 | 0.04466 | 0.04466 | 0.0 | 2.92 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.05 Other | | 0.121 | | | 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: 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 = 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 : 1245763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245763 -1589.5356 -1589.5356 4981.5287 1863.6611 -1026.9145 14107.839 -1589.5356 0 1245800 -1589.6399 -1589.6399 442.15122 209.55122 -114.22997 1231.1324 -1589.6399 0 1245900 -1589.6459 -1589.6459 378.71536 277.82061 -144.91751 1003.243 -1589.6459 0 1246000 -1589.6463 -1589.6463 21.257919 18.456083 15.76724 29.550435 -1589.6463 0 1246100 -1589.6463 -1589.6463 -38.557123 -18.364487 -63.363841 -33.943039 -1589.6463 0 1246200 -1589.6463 -1589.6463 2.4770961 9.5408205 1.8911006 -4.0006327 -1589.6463 0 1246300 -1589.6463 -1589.6463 -1.7711848 -1.2995167 -1.2240041 -2.7900337 -1589.6463 0 1246400 -1589.6463 -1589.6463 0.068177686 -0.0058704216 0.39614239 -0.18573891 -1589.6463 0 1246500 -1589.6463 -1589.6463 -0.034330064 0.075849651 -0.2263815 0.047541655 -1589.6463 0 1246600 -1589.6463 -1589.6463 -0.40768786 -0.65182841 -0.0018030997 -0.56943206 -1589.6463 0 1246700 -1589.6463 -1589.6463 0.085322669 0.10927104 0.086527596 0.06016937 -1589.6463 0 1246800 -1589.6463 -1589.6463 -0.040255102 -0.017430406 -0.057882213 -0.045452688 -1589.6463 0 1246900 -1589.6463 -1589.6463 0.0011136063 0.0033011437 0.002266151 -0.0022264756 -1589.6463 0 1247000 -1589.6463 -1589.6463 0.001088194 0.00094721808 0.0015727084 0.00074465555 -1589.6463 0 1247100 -1589.6463 -1589.6463 3.5725746e-05 3.2956286e-05 4.0009788e-05 3.4211164e-05 -1589.6463 0 1247179 -1589.6463 -1589.6463 -3.9927862e-07 -6.9840393e-07 -6.7230457e-07 1.7287265e-07 -1589.6463 0 Loop time of 3.14138 on 1 procs for 1416 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.53562578 -1589.64633033 -1589.64633033 Force two-norm initial, final = 17.0876 2.20228e-09 Force max component initial, final = 16.2166 8.03215e-10 Final line search alpha, max atom move = 1 8.03215e-10 Iterations, force evaluations = 1416 2832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2641 | 2.2641 | 2.2641 | 0.0 | 72.07 Neigh | 0.47108 | 0.47108 | 0.47108 | 0.0 | 15.00 Comm | 0.11324 | 0.11324 | 0.11324 | 0.0 | 3.60 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.01 Modify | 0.0014186 | 0.0014186 | 0.0014186 | 0.0 | 0.05 Other | | 0.2912 | | | 9.27 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: 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 = 268 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 : 1247179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247179 -1588.3136 -1588.3136 5761.8728 1074.0264 -539.84844 16751.44 -1588.3136 0 1247200 -1588.4464 -1588.4464 -1414.0421 -6302.4498 38.981034 2021.3423 -1588.4464 0 1247300 -1588.4628 -1588.4628 57.297953 33.503304 47.537869 90.852685 -1588.4628 0 1247400 -1588.463 -1588.463 11.813368 48.403523 4.379413 -17.342833 -1588.463 0 1247500 -1588.463 -1588.463 5.5534891 76.873531 49.545859 -109.75892 -1588.463 0 1247600 -1588.463 -1588.463 0.69391972 0.32432755 1.17787 0.57956155 -1588.463 0 1247700 -1588.463 -1588.463 0.10180385 0.67125701 0.15548864 -0.52133411 -1588.463 0 1247800 -1588.463 -1588.463 -0.0020641468 -0.0023977789 -0.010078999 0.0062843374 -1588.463 0 1247900 -1588.463 -1588.463 -0.000380951 0.00018816689 -0.00034810313 -0.00098291675 -1588.463 0 1248000 -1588.463 -1588.463 -8.4471122e-07 -8.5990219e-07 -7.9590636e-07 -8.7832512e-07 -1588.463 0 1248033 -1588.463 -1588.463 -9.5371206e-08 -1.1457615e-07 -4.6005788e-08 -1.2553168e-07 -1588.463 0 Loop time of 1.92303 on 1 procs for 854 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 = -1588.31355998 -1588.46301842 -1588.46301842 Force two-norm initial, final = 20.1199 2.39884e-10 Force max component initial, final = 19.2642 1.44348e-10 Final line search alpha, max atom move = 1 1.44348e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4329 | 1.4329 | 1.4329 | 0.0 | 74.51 Neigh | 0.23726 | 0.23726 | 0.23726 | 0.0 | 12.34 Comm | 0.069002 | 0.069002 | 0.069002 | 0.0 | 3.59 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0016448 | 0.0016448 | 0.0016448 | 0.0 | 0.09 Other | | 0.182 | | | 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 204 Dangerous builds = 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 : 1248033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248033 -1587.101 -1587.101 5938.1303 372.72949 -194.2327 17635.894 -1587.101 0 1248100 -1587.2572 -1587.2572 -88.433219 -11.458992 -182.95041 -70.890254 -1587.2572 0 1248200 -1587.2614 -1587.2614 19.113621 19.212513 2.3327688 35.795581 -1587.2614 0 1248300 -1587.2615 -1587.2615 -5.9128476 -5.4733518 -6.4927029 -5.7724882 -1587.2615 0 1248400 -1587.2615 -1587.2615 8.8090832 17.591333 -1.266499 10.102416 -1587.2615 0 1248500 -1587.2615 -1587.2615 1.7809282 1.1529459 0.69163222 3.4982066 -1587.2615 0 1248600 -1587.2615 -1587.2615 -0.62415531 -0.57833075 -0.61522802 -0.67890716 -1587.2615 0 1248700 -1587.2615 -1587.2615 -0.15168198 0.26617428 0.077685569 -0.79890578 -1587.2615 0 1248800 -1587.2615 -1587.2615 -0.080000994 -0.10516908 -0.079956936 -0.054876969 -1587.2615 0 1248900 -1587.2615 -1587.2615 -0.037824135 -0.018544663 -0.017152382 -0.077775361 -1587.2615 0 1248939 -1587.2615 -1587.2615 -0.0084874441 -0.029488468 -0.027991097 0.032017233 -1587.2615 0 Loop time of 3.40017 on 1 procs for 906 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 = -1587.10095059 -1587.26146122 -1587.26146122 Force two-norm initial, final = 21.1228 6.35072e-05 Force max component initial, final = 20.2922 3.68371e-05 Final line search alpha, max atom move = 1 3.68371e-05 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4696 | 2.4696 | 2.4696 | 0.0 | 72.63 Neigh | 0.40299 | 0.40299 | 0.40299 | 0.0 | 11.85 Comm | 0.12577 | 0.12577 | 0.12577 | 0.0 | 3.70 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.03 Other | | 0.4005 | | | 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 189 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 : 1248939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248939 -1585.9764 -1585.9764 5651.2281 -143.84169 -48.363041 17145.889 -1585.9764 0 1249000 -1586.1217 -1586.1217 -210.6208 -261.94325 -241.07656 -128.8426 -1586.1217 0 1249100 -1586.1257 -1586.1257 96.608394 113.7359 -11.630631 187.71991 -1586.1257 0 1249200 -1586.1257 -1586.1257 -1.4605833 -0.11773311 -8.0141927 3.7501759 -1586.1257 0 1249300 -1586.1257 -1586.1257 -1.5191937 -0.49245218 -1.5255644 -2.5395646 -1586.1257 0 1249400 -1586.1257 -1586.1257 -0.25322567 2.6582731 0.52020967 -3.9381598 -1586.1257 0 1249500 -1586.1257 -1586.1257 -0.018157967 -1.0471507 -0.053746538 1.0464234 -1586.1257 0 1249600 -1586.1257 -1586.1257 0.72049838 1.7389217 0.80144218 -0.37886874 -1586.1257 0 1249700 -1586.1257 -1586.1257 0.014503931 0.037508079 0.15716207 -0.15115835 -1586.1257 0 1249715 -1586.1257 -1586.1257 -0.068111789 0.0024567377 0.12312985 -0.32992195 -1586.1257 0 Loop time of 2.42522 on 1 procs for 776 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 = -1585.97639999 -1586.12573865 -1586.12573865 Force two-norm initial, final = 20.5189 0.000413913 Force max component initial, final = 19.7398 0.000379814 Final line search alpha, max atom move = 1 0.000379814 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6094 | 1.6094 | 1.6094 | 0.0 | 66.36 Neigh | 0.4767 | 0.4767 | 0.4767 | 0.0 | 19.66 Comm | 0.11553 | 0.11553 | 0.11553 | 0.0 | 4.76 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.04 Other | | 0.2225 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 230 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249715 -1584.9734 -1584.9734 5163.9523 -468.99928 122.24686 15838.609 -1584.9734 0 1249800 -1585.0983 -1585.0983 -284.61782 -402.7689 -338.11233 -112.97223 -1585.0983 0 1249900 -1585.0998 -1585.0998 10.121447 0.5595409 15.26298 14.541819 -1585.0998 0 1250000 -1585.0998 -1585.0998 2.8493721 -1.1183229 6.8015593 2.86488 -1585.0998 0 1250100 -1585.0998 -1585.0998 -23.421162 -51.246461 -42.317161 23.300137 -1585.0998 0 1250200 -1585.0998 -1585.0998 1.5126278 5.2727939 -0.90940047 0.17449006 -1585.0998 0 1250300 -1585.0998 -1585.0998 0.57745529 0.16324413 1.1732507 0.39587105 -1585.0998 0 1250400 -1585.0998 -1585.0998 0.13615872 0.18256232 0.23382665 -0.0079128249 -1585.0998 0 1250500 -1585.0998 -1585.0998 0.00010729251 7.5288163e-05 0.00013177721 0.00011481216 -1585.0998 0 1250600 -1585.0998 -1585.0998 7.7645427e-07 2.9125652e-06 -2.0996029e-06 1.5164005e-06 -1585.0998 0 1250662 -1585.0998 -1585.0998 -1.0637615e-08 7.6677682e-08 -3.2319186e-07 2.1460133e-07 -1585.0998 0 Loop time of 3.50833 on 1 procs for 947 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 = -1584.97336364 -1585.09981167 -1585.09981167 Force two-norm initial, final = 18.9503 5.16551e-10 Force max component initial, final = 18.2452 3.72481e-10 Final line search alpha, max atom move = 1 3.72481e-10 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.49 | 2.49 | 2.49 | 0.0 | 70.97 Neigh | 0.58273 | 0.58273 | 0.58273 | 0.0 | 16.61 Comm | 0.17716 | 0.17716 | 0.17716 | 0.0 | 5.05 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.03 Other | | 0.2571 | | | 7.33 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: 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 = 283 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 : 1250662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250662 -1585.3347 -1585.3347 -1071.8061 -245.63747 346.11246 -3315.8934 -1585.3347 0 1250700 -1585.3407 -1585.3407 -70.473499 -249.37159 273.19148 -235.24039 -1585.3407 0 1250800 -1585.3412 -1585.3412 -15.552639 -21.33309 -31.476143 6.1513173 -1585.3412 0 1250900 -1585.3412 -1585.3412 -1.8550188 -6.9660623 7.0926184 -5.6916125 -1585.3412 0 1251000 -1585.3412 -1585.3412 0.51227863 0.65005574 0.61885807 0.26792209 -1585.3412 0 1251100 -1585.3412 -1585.3412 0.0099725359 0.018974741 -0.020444046 0.031386913 -1585.3412 0 1251200 -1585.3412 -1585.3412 0.028639418 0.0061126368 -0.0024197755 0.082225392 -1585.3412 0 1251258 -1585.3412 -1585.3412 -0.0046783313 -0.018322647 -0.0041757733 0.0084634261 -1585.3412 0 Loop time of 1.87727 on 1 procs for 596 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 = -1585.33468241 -1585.34123933 -1585.34123933 Force two-norm initial, final = 3.99415 2.48021e-05 Force max component initial, final = 3.82182 2.11156e-05 Final line search alpha, max atom move = 1 2.11156e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4248 | 1.4248 | 1.4248 | 0.0 | 75.90 Neigh | 0.21499 | 0.21499 | 0.21499 | 0.0 | 11.45 Comm | 0.072218 | 0.072218 | 0.072218 | 0.0 | 3.85 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.04 Other | | 0.1645 | | | 8.76 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: 59519 ave 59519 max 59519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59519 Ave neighs/atom = 513.095 Neighbor list builds = 142 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251258 -1584.3466 -1584.3466 4567.9493 -599.23918 229.75614 14073.331 -1584.3466 0 1251300 -1584.4405 -1584.4405 -131.18335 -92.263137 -102.43321 -198.85371 -1584.4405 0 1251400 -1584.4449 -1584.4449 -0.63625395 -140.74163 20.672927 118.15995 -1584.4449 0 1251500 -1584.4458 -1584.4458 -18.97083 -18.059538 -48.929556 10.076606 -1584.4458 0 1251600 -1584.4459 -1584.4459 -3.0643804 -3.8733874 -2.0848105 -3.2349435 -1584.4459 0 1251700 -1584.4459 -1584.4459 0.29624576 -0.01381829 -0.059295982 0.96185155 -1584.4459 0 1251800 -1584.4459 -1584.4459 1.1391206 0.49578985 1.2793235 1.6422483 -1584.4459 0 1251900 -1584.4459 -1584.4459 0.20963405 0.39881407 0.09795281 0.13213527 -1584.4459 0 1252000 -1584.4459 -1584.4459 -0.0013084819 -0.079813377 0.10580529 -0.029917354 -1584.4459 0 1252100 -1584.4459 -1584.4459 -1.328779e-06 -6.9153458e-07 8.7718317e-07 -4.1719855e-06 -1584.4459 0 1252200 -1584.4459 -1584.4459 5.5240149e-08 2.5060238e-08 1.4241148e-07 -1.7512734e-09 -1584.4459 0 1252280 -1584.4459 -1584.4459 1.8574746e-08 -3.6767822e-08 6.2852506e-08 2.9639555e-08 -1584.4459 0 Loop time of 2.6013 on 1 procs for 1022 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 = -1584.34656676 -1584.44587246 -1584.44587246 Force two-norm initial, final = 16.8325 9.5407e-11 Force max component initial, final = 16.2185 7.2465e-11 Final line search alpha, max atom move = 1 7.2465e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8796 | 1.8796 | 1.8796 | 0.0 | 72.26 Neigh | 0.39863 | 0.39863 | 0.39863 | 0.0 | 15.32 Comm | 0.077576 | 0.077576 | 0.077576 | 0.0 | 2.98 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.0011861 | 0.0011861 | 0.0011861 | 0.0 | 0.05 Other | | 0.244 | | | 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: 59490 ave 59490 max 59490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59490 Ave neighs/atom = 512.845 Neighbor list builds = 260 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 : 1252280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252280 -1583.6091 -1583.6091 3825.4312 -801.97968 256.26267 12022.011 -1583.6091 0 1252300 -1583.6736 -1583.6736 -409.59047 259.10311 -718.86404 -769.01049 -1583.6736 0 1252400 -1583.6824 -1583.6824 28.433915 161.02167 266.00797 -341.7279 -1583.6824 0 1252500 -1583.6828 -1583.6828 -5.2166104 -7.4441494 -7.3146557 -0.89102604 -1583.6828 0 1252600 -1583.6828 -1583.6828 22.0048 31.06316 5.414265 29.536975 -1583.6828 0 1252700 -1583.6828 -1583.6828 -0.04255778 -0.30773757 -0.14254072 0.32260494 -1583.6828 0 1252800 -1583.6828 -1583.6828 0.28790559 1.4009633 -0.67027857 0.133032 -1583.6828 0 1252900 -1583.6828 -1583.6828 0.28722062 -0.030763664 0.48804953 0.40437599 -1583.6828 0 1252919 -1583.6828 -1583.6828 -0.07607817 -0.19705567 -0.00057715411 -0.030601686 -1583.6828 0 Loop time of 1.57002 on 1 procs for 639 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 = -1583.60913434 -1583.68282399 -1583.68282399 Force two-norm initial, final = 14.4008 0.000285921 Force max component initial, final = 13.8614 0.000227317 Final line search alpha, max atom move = 1 0.000227317 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.01 | 1.01 | 1.01 | 0.0 | 64.33 Neigh | 0.31667 | 0.31667 | 0.31667 | 0.0 | 20.17 Comm | 0.072142 | 0.072142 | 0.072142 | 0.0 | 4.59 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.05 Other | | 0.1702 | | | 10.84 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: 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 = 237 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 : 1252919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252919 -1582.9995 -1582.9995 3169.9259 -745.4769 217.10626 10038.148 -1582.9995 0 1253000 -1583.0505 -1583.0505 -49.373861 -25.977981 -68.750504 -53.393099 -1583.0505 0 1253100 -1583.0512 -1583.0512 -25.054411 -55.326069 -0.94414519 -18.89302 -1583.0512 0 1253200 -1583.0512 -1583.0512 -6.6445486 -8.947794 -6.040656 -4.9451959 -1583.0512 0 1253300 -1583.0512 -1583.0512 0.42883632 0.036218686 0.037584858 1.2127054 -1583.0512 0 1253400 -1583.0512 -1583.0512 -0.36512634 -0.12467175 -0.44590741 -0.52479986 -1583.0512 0 1253500 -1583.0512 -1583.0512 -0.034389763 -0.030523256 -0.05418596 -0.018460074 -1583.0512 0 1253545 -1583.0512 -1583.0512 0.068057177 0.035093182 0.034669779 0.13440857 -1583.0512 0 Loop time of 1.62808 on 1 procs for 626 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1582.99946098 -1583.05122994 -1583.05122994 Force two-norm initial, final = 12.0258 0.000183089 Force max component initial, final = 11.579 0.00015504 Final line search alpha, max atom move = 1 0.00015504 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0413 | 1.0413 | 1.0413 | 0.0 | 63.96 Neigh | 0.37695 | 0.37695 | 0.37695 | 0.0 | 23.15 Comm | 0.063187 | 0.063187 | 0.063187 | 0.0 | 3.88 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.04 Other | | 0.1457 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 1253545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253545 -1582.5137 -1582.5137 2463.8776 -728.97759 147.40452 7973.2057 -1582.5137 0 1253600 -1582.5457 -1582.5457 -241.7099 454.24867 -666.94283 -512.43555 -1582.5457 0 1253700 -1582.547 -1582.547 0.27065955 4.6555637 7.0774172 -10.921002 -1582.547 0 1253800 -1582.547 -1582.547 -1.7614165 -21.115325 10.1754 5.6556759 -1582.547 0 1253900 -1582.547 -1582.547 -0.28916709 -0.65920019 -0.60448916 0.3961881 -1582.547 0 1254000 -1582.547 -1582.547 0.31736697 1.189286 0.58701659 -0.82420168 -1582.547 0 1254100 -1582.547 -1582.547 0.31363784 0.5964442 0.4027138 -0.058244491 -1582.547 0 1254200 -1582.547 -1582.547 0.66314179 0.73854466 -0.2758044 1.5266851 -1582.547 0 1254300 -1582.547 -1582.547 0.0084711918 0.073101677 -0.060911095 0.013222993 -1582.547 0 1254400 -1582.547 -1582.547 0.018727211 -0.0044056269 -0.016541938 0.077129199 -1582.547 0 1254500 -1582.547 -1582.547 0.011759651 -0.0099331964 0.045809847 -0.00059769783 -1582.547 0 1254600 -1582.547 -1582.547 -8.3099857e-05 0.020862422 0.0099714138 -0.031083136 -1582.547 0 1254700 -1582.547 -1582.547 -1.7220567e-06 -0.00010786229 4.0466006e-05 6.2230117e-05 -1582.547 0 1254757 -1582.547 -1582.547 7.9008222e-08 2.6581868e-07 -2.0367262e-07 1.748786e-07 -1582.547 0 Loop time of 2.49285 on 1 procs for 1212 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 = -1582.51367929 -1582.54704235 -1582.54704235 Force two-norm initial, final = 9.56611 5.19274e-10 Force max component initial, final = 9.20051 3.06837e-10 Final line search alpha, max atom move = 1 3.06837e-10 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8928 | 1.8928 | 1.8928 | 0.0 | 75.93 Neigh | 0.28908 | 0.28908 | 0.28908 | 0.0 | 11.60 Comm | 0.083052 | 0.083052 | 0.083052 | 0.0 | 3.33 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.01 Modify | 0.0013795 | 0.0013795 | 0.0013795 | 0.0 | 0.06 Other | | 0.2263 | | | 9.08 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 1254757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254757 -1582.1464 -1582.1464 1884.4169 -552.68773 136.98532 6068.953 -1582.1464 0 1254800 -1582.165 -1582.165 759.32561 522.90426 669.43448 1085.6381 -1582.165 0 1254900 -1582.1658 -1582.1658 -16.395897 17.133703 -128.24089 61.919493 -1582.1658 0 1255000 -1582.1659 -1582.1659 -10.15382 -1.7297697 -16.601148 -12.130543 -1582.1659 0 1255100 -1582.1659 -1582.1659 -0.67817862 -0.42768073 -1.1583388 -0.44851634 -1582.1659 0 1255200 -1582.1659 -1582.1659 -0.69269682 -1.2053551 -1.023337 0.15060162 -1582.1659 0 1255300 -1582.1659 -1582.1659 0.0054743271 0.0090357484 0.0024064485 0.0049807844 -1582.1659 0 1255400 -1582.1659 -1582.1659 0.00098020381 -0.0014602333 0.0035835907 0.00081725408 -1582.1659 0 1255500 -1582.1659 -1582.1659 0.00079068651 0.00073908099 0.0008238776 0.00080910095 -1582.1659 0 1255600 -1582.1659 -1582.1659 -9.8887758e-07 -4.7441247e-06 -1.230323e-06 3.007815e-06 -1582.1659 0 1255647 -1582.1659 -1582.1659 1.8209261e-07 5.1000474e-07 2.1479993e-07 -1.7852684e-07 -1582.1659 0 Loop time of 1.93393 on 1 procs for 890 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1582.14641102 -1582.16586739 -1582.16586739 Force two-norm initial, final = 7.27808 6.82387e-10 Force max component initial, final = 7.00523 5.88834e-10 Final line search alpha, max atom move = 1 5.88834e-10 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4791 | 1.4791 | 1.4791 | 0.0 | 76.48 Neigh | 0.1988 | 0.1988 | 0.1988 | 0.0 | 10.28 Comm | 0.060094 | 0.060094 | 0.060094 | 0.0 | 3.11 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.05 Other | | 0.1947 | | | 10.07 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 134 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255647 -1581.8933 -1581.8933 1299.1517 -410.20283 122.48455 4185.1734 -1581.8933 0 1255700 -1581.9023 -1581.9023 284.18532 153.67428 430.09661 268.78507 -1581.9023 0 1255800 -1581.9026 -1581.9026 -4.7688169 -12.534894 0.12759219 -1.8991493 -1581.9026 0 1255900 -1581.9026 -1581.9026 -0.91796376 0.37056573 0.010885742 -3.1353427 -1581.9026 0 1256000 -1581.9026 -1581.9026 0.91800369 4.2829166 -5.8241531 4.2952476 -1581.9026 0 1256100 -1581.9026 -1581.9026 -0.14809011 -0.37429498 -0.071088136 0.0011127912 -1581.9026 0 1256200 -1581.9026 -1581.9026 0.0098501063 0.0093444055 0.016993293 0.0032126206 -1581.9026 0 1256300 -1581.9026 -1581.9026 -8.4726345e-05 -0.00033259044 -5.1461074e-05 0.00012987247 -1581.9026 0 1256400 -1581.9026 -1581.9026 3.1288374e-06 2.9415118e-06 2.9216364e-06 3.5233639e-06 -1581.9026 0 1256500 -1581.9026 -1581.9026 -2.7568995e-08 2.2146606e-08 2.7579897e-09 -1.0761158e-07 -1581.9026 0 1256517 -1581.9026 -1581.9026 -1.1651065e-10 3.4494461e-08 -7.673614e-11 -3.4767257e-08 -1581.9026 0 Loop time of 1.68742 on 1 procs for 870 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 = -1581.89326336 -1581.9026351 -1581.9026351 Force two-norm initial, final = 5.02156 6.23431e-11 Force max component initial, final = 4.83196 4.01404e-11 Final line search alpha, max atom move = 1 4.01404e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2706 | 1.2706 | 1.2706 | 0.0 | 75.30 Neigh | 0.19935 | 0.19935 | 0.19935 | 0.0 | 11.81 Comm | 0.062377 | 0.062377 | 0.062377 | 0.0 | 3.70 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.02 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.06 Other | | 0.1538 | | | 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 1256517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256517 -1581.7504 -1581.7504 750.76639 -160.43888 46.295071 2366.443 -1581.7504 0 1256600 -1581.7533 -1581.7533 35.941857 18.967302 11.729127 77.129142 -1581.7533 0 1256700 -1581.7534 -1581.7534 0.78034511 1.8838146 1.9179655 -1.4607448 -1581.7534 0 1256800 -1581.7534 -1581.7534 -3.6045317 -3.501235 -2.5816089 -4.7307511 -1581.7534 0 1256900 -1581.7534 -1581.7534 0.069987677 0.48688617 -0.65546362 0.37854049 -1581.7534 0 1257000 -1581.7534 -1581.7534 -0.012869366 -0.012177566 0.0059986015 -0.032429134 -1581.7534 0 1257100 -1581.7534 -1581.7534 -9.8915031e-05 -0.00015692363 -0.00035661614 0.00021679468 -1581.7534 0 1257200 -1581.7534 -1581.7534 -4.5421506e-07 -2.3307696e-06 1.9761376e-06 -1.0080132e-06 -1581.7534 0 1257293 -1581.7534 -1581.7534 2.3924546e-08 4.5256066e-08 9.4610639e-09 1.7056507e-08 -1581.7534 0 Loop time of 2.11946 on 1 procs for 776 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 = -1581.75035343 -1581.75337887 -1581.75337887 Force two-norm initial, final = 2.83096 7.48645e-11 Force max component initial, final = 2.73261 5.22638e-11 Final line search alpha, max atom move = 1 5.22638e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.663 | 1.663 | 1.663 | 0.0 | 78.46 Neigh | 0.19788 | 0.19788 | 0.19788 | 0.0 | 9.34 Comm | 0.073529 | 0.073529 | 0.073529 | 0.0 | 3.47 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.04 Other | | 0.184 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 Neighbor list builds = 152 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257293 -1581.7172 -1581.7172 176.11433 -66.927881 24.574223 570.69665 -1581.7172 0 1257300 -1581.7173 -1581.7173 33.389718 26.940275 48.683982 24.544896 -1581.7173 0 1257400 -1581.7173 -1581.7173 13.216825 14.651921 3.9570021 21.041553 -1581.7173 0 1257500 -1581.7173 -1581.7173 0.16284909 0.87851237 -0.23335658 -0.15660852 -1581.7173 0 1257600 -1581.7173 -1581.7173 0.33582599 1.1504717 0.012926922 -0.15592066 -1581.7173 0 1257700 -1581.7173 -1581.7173 0.2938386 -0.2207175 1.1885653 -0.086331977 -1581.7173 0 1257800 -1581.7173 -1581.7173 0.026474443 -0.094443725 -0.034657243 0.2085243 -1581.7173 0 1257852 -1581.7173 -1581.7173 -0.0025795391 0.009232528 -0.014485213 -0.0024859327 -1581.7173 0 Loop time of 1.48743 on 1 procs for 559 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 = -1581.71716074 -1581.71734166 -1581.71734166 Force two-norm initial, final = 0.686396 2.97906e-05 Force max component initial, final = 0.659065 1.67285e-05 Final line search alpha, max atom move = 1 1.67285e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1464 | 1.1464 | 1.1464 | 0.0 | 77.07 Neigh | 0.094335 | 0.094335 | 0.094335 | 0.0 | 6.34 Comm | 0.070481 | 0.070481 | 0.070481 | 0.0 | 4.74 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.016329 | 0.016329 | 0.016329 | 0.0 | 1.10 Other | | 0.1597 | | | 10.74 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257852 -1581.7925 -1581.7925 -336.67872 145.10565 -13.303011 -1141.8388 -1581.7925 0 1257900 -1581.7932 -1581.7932 7.252509 58.340275 -32.911479 -3.6712686 -1581.7932 0 1258000 -1581.7932 -1581.7932 0.00071043238 -7.7223482 -5.2013451 12.925825 -1581.7932 0 1258100 -1581.7932 -1581.7932 -1.3785986 -0.14089836 -1.6456004 -2.349297 -1581.7932 0 1258200 -1581.7932 -1581.7932 -0.059553862 -0.23871709 1.2140743 -1.1540188 -1581.7932 0 1258300 -1581.7932 -1581.7932 -0.01287784 0.029813867 -0.10124345 0.032796065 -1581.7932 0 1258365 -1581.7932 -1581.7932 -0.044343935 -0.041091713 -0.049459513 -0.042480579 -1581.7932 0 Loop time of 1.28599 on 1 procs for 513 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 = -1581.7924654 -1581.79320718 -1581.79320718 Force two-norm initial, final = 1.37419 9.58074e-05 Force max component initial, final = 1.31868 5.71169e-05 Final line search alpha, max atom move = 1 5.71169e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0184 | 1.0184 | 1.0184 | 0.0 | 79.19 Neigh | 0.098809 | 0.098809 | 0.098809 | 0.0 | 7.68 Comm | 0.058718 | 0.058718 | 0.058718 | 0.0 | 4.57 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.04 Other | | 0.1094 | | | 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: 59401 ave 59401 max 59401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59401 Ave neighs/atom = 512.078 Neighbor list builds = 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 : 1258365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258365 -1581.9768 -1581.9768 -870.92651 291.29741 -64.972206 -2839.1047 -1581.9768 0 1258400 -1581.9811 -1581.9811 -73.696887 -378.65109 140.03827 17.522155 -1581.9811 0 1258500 -1581.9814 -1581.9814 5.5010466 -7.659734 -18.518596 42.68147 -1581.9814 0 1258600 -1581.9814 -1581.9814 0.69571898 -8.0354095 6.3433002 3.7792662 -1581.9814 0 1258700 -1581.9814 -1581.9814 -2.2509177 -4.5576247 -2.3807701 0.18564178 -1581.9814 0 1258800 -1581.9814 -1581.9814 0.025374284 0.21593159 0.11791656 -0.2577253 -1581.9814 0 1258900 -1581.9814 -1581.9814 -0.0069697044 -0.036272824 -0.029221535 0.044585246 -1581.9814 0 1259000 -1581.9814 -1581.9814 0.0023538854 0.042345591 0.0074349665 -0.042718901 -1581.9814 0 1259100 -1581.9814 -1581.9814 -0.0028077657 -0.0017412863 -0.0047344767 -0.0019475341 -1581.9814 0 1259200 -1581.9814 -1581.9814 0.00081821341 0.0016403714 1.6219008e-05 0.00079804982 -1581.9814 0 1259300 -1581.9814 -1581.9814 -1.6072211e-08 5.8315031e-07 -6.042097e-07 -2.7157242e-08 -1581.9814 0 1259400 -1581.9814 -1581.9814 -3.5530189e-09 4.0448995e-08 8.0668e-09 -5.9174852e-08 -1581.9814 0 1259407 -1581.9814 -1581.9814 -3.3327039e-08 -3.3891055e-08 -3.6220393e-08 -2.9869669e-08 -1581.9814 0 Loop time of 2.51163 on 1 procs for 1042 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 = -1581.97678884 -1581.98141551 -1581.98141551 Force two-norm initial, final = 3.40688 8.70673e-11 Force max component initial, final = 3.27865 4.18235e-11 Final line search alpha, max atom move = 1 4.18235e-11 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8582 | 1.8582 | 1.8582 | 0.0 | 73.98 Neigh | 0.23063 | 0.23063 | 0.23063 | 0.0 | 9.18 Comm | 0.1033 | 0.1033 | 0.1033 | 0.0 | 4.11 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.05 Other | | 0.318 | | | 12.66 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: 59405 ave 59405 max 59405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59405 Ave neighs/atom = 512.112 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 : 1259407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259407 -1582.2731 -1582.2731 -1399.1943 390.43097 -108.19282 -4479.821 -1582.2731 0 1259500 -1582.2848 -1582.2848 -7.6511197 -22.360636 -38.001487 37.408764 -1582.2848 0 1259600 -1582.2849 -1582.2849 0.95102944 3.2116794 -2.5445523 2.1859612 -1582.2849 0 1259700 -1582.2849 -1582.2849 -8.4304216 -35.803669 6.7365693 3.7758353 -1582.2849 0 1259800 -1582.2849 -1582.2849 0.094515065 0.17887213 -0.091434065 0.19610713 -1582.2849 0 1259900 -1582.2849 -1582.2849 -0.39720032 -0.62081585 -0.41148677 -0.15929834 -1582.2849 0 1260000 -1582.2849 -1582.2849 -0.00059105597 0.00040407963 -0.005658125 0.0034808774 -1582.2849 0 1260056 -1582.2849 -1582.2849 0.0078543464 0.017262601 -0.0090898811 0.015390319 -1582.2849 0 Loop time of 2.05058 on 1 procs for 649 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 = -1582.27312877 -1582.28492054 -1582.28492054 Force two-norm initial, final = 5.36991 2.91388e-05 Force max component initial, final = 5.17277 1.99288e-05 Final line search alpha, max atom move = 1 1.99288e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4494 | 1.4494 | 1.4494 | 0.0 | 70.68 Neigh | 0.31617 | 0.31617 | 0.31617 | 0.0 | 15.42 Comm | 0.075606 | 0.075606 | 0.075606 | 0.0 | 3.69 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.03 Other | | 0.2085 | | | 10.17 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: 59445 ave 59445 max 59445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59445 Ave neighs/atom = 512.457 Neighbor list builds = 152 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260056 -1582.6854 -1582.6854 -1890.6043 511.41629 -90.113615 -6093.1155 -1582.6854 0 1260100 -1582.7064 -1582.7064 -281.95364 -467.07489 -143.9323 -234.85373 -1582.7064 0 1260200 -1582.7076 -1582.7076 -19.63605 -18.890906 -9.8161616 -30.201081 -1582.7076 0 1260300 -1582.7076 -1582.7076 -6.0445987 -4.9521534 0.57003049 -13.751673 -1582.7076 0 1260400 -1582.7076 -1582.7076 -7.3134989 -12.139081 -5.7638392 -4.0375763 -1582.7076 0 1260500 -1582.7076 -1582.7076 -0.37488059 -0.3199595 0.44780869 -1.252491 -1582.7076 0 1260505 -1582.7076 -1582.7076 -0.76681632 -0.90574104 -0.94576053 -0.44894739 -1582.7076 0 Loop time of 1.24425 on 1 procs for 449 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 = -1582.68536912 -1582.70762238 -1582.70762238 Force two-norm initial, final = 7.30118 0.0018452 Force max component initial, final = 7.03428 0.00109159 Final line search alpha, max atom move = 1 0.00109159 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87594 | 0.87594 | 0.87594 | 0.0 | 70.40 Neigh | 0.2303 | 0.2303 | 0.2303 | 0.0 | 18.51 Comm | 0.03595 | 0.03595 | 0.03595 | 0.0 | 2.89 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.04 Other | | 0.1014 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 Neighbor list builds = 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 : 1260505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260505 -1583.2179 -1583.2179 -2446.7501 571.71694 -205.76912 -7706.198 -1583.2179 0 1260600 -1583.2539 -1583.2539 54.155357 35.709503 14.981353 111.77522 -1583.2539 0 1260700 -1583.2542 -1583.2542 6.3311392 8.3955702 4.4700926 6.1277548 -1583.2542 0 1260800 -1583.2542 -1583.2542 0.17617279 -24.134813 19.070545 5.5927859 -1583.2542 0 1260900 -1583.2542 -1583.2542 -2.8820491 -0.10884758 -5.2592297 -3.2780699 -1583.2542 0 1261000 -1583.2542 -1583.2542 -0.10569886 -0.19738802 -0.045301324 -0.074407235 -1583.2542 0 1261100 -1583.2542 -1583.2542 -0.00022265762 0.00031212268 0.00019734211 -0.0011774377 -1583.2542 0 1261200 -1583.2542 -1583.2542 4.6914621e-05 2.3828568e-05 6.6773969e-05 5.0141327e-05 -1583.2542 0 1261300 -1583.2542 -1583.2542 -1.2479496e-07 -4.5325609e-07 3.7636148e-07 -2.9749025e-07 -1583.2542 0 1261393 -1583.2542 -1583.2542 1.4629988e-08 9.9913567e-08 2.6676503e-08 -8.2700107e-08 -1583.2542 0 Loop time of 2.3518 on 1 procs for 888 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 = -1583.21794836 -1583.25417645 -1583.25417645 Force two-norm initial, final = 9.22907 1.70633e-10 Force max component initial, final = 8.89425 1.15275e-10 Final line search alpha, max atom move = 1 1.15275e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8069 | 1.8069 | 1.8069 | 0.0 | 76.83 Neigh | 0.27426 | 0.27426 | 0.27426 | 0.0 | 11.66 Comm | 0.095898 | 0.095898 | 0.095898 | 0.0 | 4.08 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.04 Other | | 0.1735 | | | 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: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 Neighbor list builds = 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 : 1261393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261393 -1583.8768 -1583.8768 -2897.9741 663.49342 -181.88587 -9175.5297 -1583.8768 0 1261400 -1583.9124 -1583.9124 290.94952 466.64029 -180.10743 586.3157 -1583.9124 0 1261500 -1583.9292 -1583.9292 -311.83875 -287.56287 -683.89064 35.937265 -1583.9292 0 1261600 -1583.9297 -1583.9297 -15.427918 -22.905788 -25.110772 1.7328056 -1583.9297 0 1261700 -1583.9297 -1583.9297 -0.67580995 5.7665193 -0.3899586 -7.4039905 -1583.9297 0 1261800 -1583.9297 -1583.9297 3.2028083 5.5297008 -11.527923 15.606647 -1583.9297 0 1261900 -1583.9297 -1583.9297 -0.018645942 -0.0060749368 0.067079438 -0.11694233 -1583.9297 0 1261986 -1583.9297 -1583.9297 -0.0022511693 0.0068386526 -0.00079873891 -0.012793422 -1583.9297 0 Loop time of 1.42816 on 1 procs for 593 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 = -1583.87677778 -1583.92972988 -1583.92972988 Force two-norm initial, final = 10.9925 1.69443e-05 Force max component initial, final = 10.5866 1.4761e-05 Final line search alpha, max atom move = 1 1.4761e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93726 | 0.93726 | 0.93726 | 0.0 | 65.63 Neigh | 0.33601 | 0.33601 | 0.33601 | 0.0 | 23.53 Comm | 0.047834 | 0.047834 | 0.047834 | 0.0 | 3.35 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.04 Other | | 0.1063 | | | 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: 59445 ave 59445 max 59445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59445 Ave neighs/atom = 512.457 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 : 1261986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261986 -1584.6646 -1584.6646 -3424.5442 595.04238 -198.16403 -10670.511 -1584.6646 0 1262000 -1584.7227 -1584.7227 -72.016304 1141.4616 1071.8563 -2429.3669 -1584.7227 0 1262100 -1584.737 -1584.737 -173.03886 -89.067497 -179.52808 -250.521 -1584.737 0 1262200 -1584.7373 -1584.7373 227.54792 151.80188 292.17808 238.6638 -1584.7373 0 1262300 -1584.7374 -1584.7374 -4.354889 -4.2705566 -2.0484816 -6.7456288 -1584.7374 0 1262400 -1584.7374 -1584.7374 0.40920025 0.58206876 -0.18320815 0.82874014 -1584.7374 0 1262500 -1584.7374 -1584.7374 1.4256547 1.8257978 2.1524455 0.29872072 -1584.7374 0 1262600 -1584.7374 -1584.7374 0.17069914 -0.018386664 0.20108792 0.32939617 -1584.7374 0 1262700 -1584.7374 -1584.7374 0.0014967536 0.099285613 -0.067472971 -0.027322381 -1584.7374 0 1262800 -1584.7374 -1584.7374 0.011967947 0.012058901 0.012806982 0.011037957 -1584.7374 0 1262900 -1584.7374 -1584.7374 0.00031638214 0.00048246923 0.00024354711 0.00022313008 -1584.7374 0 1263000 -1584.7374 -1584.7374 1.4560373e-05 -4.7546476e-05 7.1354262e-05 1.9873334e-05 -1584.7374 0 1263100 -1584.7374 -1584.7374 2.9913393e-08 -1.0964255e-07 -4.7169782e-08 2.4655251e-07 -1584.7374 0 1263144 -1584.7374 -1584.7374 1.9456603e-07 4.4835585e-07 2.1872023e-07 -8.3378005e-08 -1584.7374 0 Loop time of 3.78084 on 1 procs for 1158 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 = -1584.66456596 -1584.73737366 -1584.73737366 Force two-norm initial, final = 12.77 6.08387e-10 Force max component initial, final = 12.3067 5.1684e-10 Final line search alpha, max atom move = 1 5.1684e-10 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5833 | 2.5833 | 2.5833 | 0.0 | 68.33 Neigh | 0.64307 | 0.64307 | 0.64307 | 0.0 | 17.01 Comm | 0.17259 | 0.17259 | 0.17259 | 0.0 | 4.56 Output | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.01 Modify | 0.0014553 | 0.0014553 | 0.0014553 | 0.0 | 0.04 Other | | 0.3801 | | | 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: 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 = 240 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263144 -1585.581 -1585.581 -3874.6527 515.50986 -173.43033 -11966.038 -1585.581 0 1263200 -1585.6706 -1585.6706 -231.89258 80.159379 -20.055833 -755.78128 -1585.6706 0 1263300 -1585.6752 -1585.6752 -17.677573 41.180226 -31.07383 -63.139115 -1585.6752 0 1263400 -1585.6752 -1585.6752 10.841025 -4.5573197 21.577972 15.502423 -1585.6752 0 1263500 -1585.6752 -1585.6752 1.389075 3.0058125 -6.61647 7.7778825 -1585.6752 0 1263600 -1585.6752 -1585.6752 0.14258114 2.867394 0.69937413 -3.1390247 -1585.6752 0 1263700 -1585.6752 -1585.6752 0.19287972 -0.13221304 0.11226345 0.59858875 -1585.6752 0 1263800 -1585.6752 -1585.6752 0.11758472 0.0074093966 0.10470012 0.24064464 -1585.6752 0 1263900 -1585.6752 -1585.6752 0.0050520088 -0.0024849232 -0.018213486 0.035854436 -1585.6752 0 1263986 -1585.6752 -1585.6752 1.0100063e-05 1.6984234e-06 0.00013122042 -0.00010261865 -1585.6752 0 Loop time of 2.44413 on 1 procs for 842 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 = -1585.58101706 -1585.67524401 -1585.67524401 Force two-norm initial, final = 14.3161 2.12857e-07 Force max component initial, final = 13.7946 1.51203e-07 Final line search alpha, max atom move = 1 1.51203e-07 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.601 | 1.601 | 1.601 | 0.0 | 65.50 Neigh | 0.48917 | 0.48917 | 0.48917 | 0.0 | 20.01 Comm | 0.11484 | 0.11484 | 0.11484 | 0.0 | 4.70 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.04 Other | | 0.2379 | | | 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: 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 = 238 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 : 1263986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263986 -1586.6164 -1586.6164 -4301.6318 326.83055 -167.14449 -13064.581 -1586.6164 0 1264000 -1586.7114 -1586.7114 -2155.336 -3034.4075 -1458.429 -1973.1716 -1586.7114 0 1264100 -1586.7293 -1586.7293 78.301526 255.43395 -147.8167 127.28732 -1586.7293 0 1264200 -1586.7301 -1586.7301 0.57431731 -4.8385729 -2.7577346 9.3192595 -1586.7301 0 1264300 -1586.7301 -1586.7301 1.800342 1.5846964 1.7545183 2.0618113 -1586.7301 0 1264400 -1586.7301 -1586.7301 -5.7584556 -0.030646757 -6.6588923 -10.585828 -1586.7301 0 1264500 -1586.7301 -1586.7301 2.9263423 3.2540944 3.733793 1.7911395 -1586.7301 0 1264600 -1586.7301 -1586.7301 0.18094871 0.14975481 -0.095837213 0.48892853 -1586.7301 0 1264700 -1586.7301 -1586.7301 0.24846917 0.58314721 0.20091192 -0.038651608 -1586.7301 0 1264800 -1586.7301 -1586.7301 -0.00063406094 -0.00069218763 -0.0023501227 0.0011401275 -1586.7301 0 1264900 -1586.7301 -1586.7301 -5.6405247e-06 -2.0566214e-06 -5.8805978e-06 -8.9843548e-06 -1586.7301 0 1264978 -1586.7301 -1586.7301 4.2492718e-08 3.5577447e-08 5.3643048e-08 3.8257659e-08 -1586.7301 0 Loop time of 2.77633 on 1 procs for 992 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 = -1586.61638076 -1586.73013995 -1586.73013995 Force two-norm initial, final = 15.6233 1.06318e-10 Force max component initial, final = 15.0533 6.17784e-11 Final line search alpha, max atom move = 1 6.17784e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1025 | 2.1025 | 2.1025 | 0.0 | 75.73 Neigh | 0.35189 | 0.35189 | 0.35189 | 0.0 | 12.67 Comm | 0.12311 | 0.12311 | 0.12311 | 0.0 | 4.43 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0011654 | 0.0011654 | 0.0011654 | 0.0 | 0.04 Other | | 0.1974 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1264978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264978 -1587.7407 -1587.7407 -4513.3957 66.822881 -37.305595 -13569.704 -1587.7407 0 1265000 -1587.8523 -1587.8523 -1294.4012 347.09502 3136.4392 -7366.7377 -1587.8523 0 1265100 -1587.8661 -1587.8661 -168.34727 -127.10174 -429.59832 51.658243 -1587.8661 0 1265200 -1587.8667 -1587.8667 24.923461 -66.128786 17.987306 122.91186 -1587.8667 0 1265300 -1587.8667 -1587.8667 -7.2344712 -13.476669 -0.052895087 -8.1738492 -1587.8667 0 1265400 -1587.8667 -1587.8667 -36.00547 -74.580512 0.65054821 -34.086446 -1587.8667 0 1265500 -1587.8667 -1587.8667 -1.5724865 0.22729777 -1.3307321 -3.6140253 -1587.8667 0 1265600 -1587.8667 -1587.8667 0.29220154 1.1266874 -0.80936539 0.55928256 -1587.8667 0 1265700 -1587.8667 -1587.8667 0.26616707 0.18882667 0.28532346 0.32435107 -1587.8667 0 1265800 -1587.8667 -1587.8667 0.0022590703 0.063157081 -0.043736637 -0.012643233 -1587.8667 0 1265900 -1587.8667 -1587.8667 0.00014015736 0.00098696929 0.00091867888 -0.0014851761 -1587.8667 0 1265906 -1587.8667 -1587.8667 0.00017594058 0.00059207078 -0.00022400623 0.00015975718 -1587.8667 0 Loop time of 2.6647 on 1 procs for 928 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 = -1587.74074118 -1587.8667049 -1587.8667049 Force two-norm initial, final = 16.2352 8.29505e-07 Force max component initial, final = 15.6267 6.8136e-07 Final line search alpha, max atom move = 1 6.8136e-07 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8966 | 1.8966 | 1.8966 | 0.0 | 71.17 Neigh | 0.46266 | 0.46266 | 0.46266 | 0.0 | 17.36 Comm | 0.073034 | 0.073034 | 0.073034 | 0.0 | 2.74 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.04 Other | | 0.231 | | | 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: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 288 Dangerous builds = 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 : 1265906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265906 -1588.8927 -1588.8927 -4537.5836 -377.17941 162.51703 -13398.089 -1588.8927 0 1266000 -1589.0164 -1589.0164 -402.97949 1.3637923 -1150.3309 -59.971379 -1589.0164 0 1266100 -1589.0177 -1589.0177 -26.489747 62.994784 -76.455005 -66.009021 -1589.0177 0 1266200 -1589.0177 -1589.0177 -57.591466 -138.80343 2.5891522 -36.560114 -1589.0177 0 1266300 -1589.0177 -1589.0177 -6.7106549 -11.113862 5.7099527 -14.728055 -1589.0177 0 1266400 -1589.0177 -1589.0177 -0.3440133 -0.49505428 -0.64723901 0.11025339 -1589.0177 0 1266494 -1589.0177 -1589.0177 -0.15381016 0.031167657 -0.31787011 -0.17472803 -1589.0177 0 Loop time of 2.19537 on 1 procs for 588 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 = -1588.89269175 -1589.01768867 -1589.01768867 Force two-norm initial, final = 16.0456 0.000463507 Force max component initial, final = 15.4204 0.000365667 Final line search alpha, max atom move = 1 0.000365667 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4196 | 1.4196 | 1.4196 | 0.0 | 64.67 Neigh | 0.5239 | 0.5239 | 0.5239 | 0.0 | 23.86 Comm | 0.10738 | 0.10738 | 0.10738 | 0.0 | 4.89 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.03 Other | | 0.1437 | | | 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: 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 = 272 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 : 1266494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266494 -1589.9714 -1589.9714 -4205.8061 -948.7299 446.47703 -12115.165 -1589.9714 0 1266500 -1590.0409 -1590.0409 172.69123 -103.09936 564.26592 56.907138 -1590.0409 0 1266600 -1590.0737 -1590.0737 -190.56242 -212.9047 -985.12433 626.34178 -1590.0737 0 1266700 -1590.0746 -1590.0746 32.373645 49.996544 43.498686 3.6257043 -1590.0746 0 1266800 -1590.0746 -1590.0746 -1.2565357 16.094577 -23.444609 3.5804254 -1590.0746 0 1266900 -1590.0746 -1590.0746 -7.8150826 -12.797594 -11.356209 0.70855588 -1590.0746 0 1267000 -1590.0746 -1590.0746 -1.0032015 0.18743975 -1.9981676 -1.1988766 -1590.0746 0 1267100 -1590.0746 -1590.0746 -0.084180315 -0.38035269 0.17618854 -0.048376794 -1590.0746 0 1267200 -1590.0746 -1590.0746 -0.065207316 -0.14335155 -0.027776057 -0.02449434 -1590.0746 0 1267300 -1590.0746 -1590.0746 -1.1926873e-05 -0.00011657609 -5.8376193e-05 0.00013917167 -1590.0746 0 1267345 -1590.0746 -1590.0746 1.0681497e-06 6.6056444e-07 1.6032226e-06 9.4066199e-07 -1590.0746 0 Loop time of 1.87733 on 1 procs for 851 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.97140966 -1590.07461031 -1590.07461031 Force two-norm initial, final = 14.5617 2.44924e-09 Force max component initial, final = 13.9363 1.84334e-09 Final line search alpha, max atom move = 1 1.84334e-09 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3021 | 1.3021 | 1.3021 | 0.0 | 69.36 Neigh | 0.34246 | 0.34246 | 0.34246 | 0.0 | 18.24 Comm | 0.063455 | 0.063455 | 0.063455 | 0.0 | 3.38 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.05 Other | | 0.1682 | | | 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: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 271 Dangerous builds = 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 : 1267345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267345 -1590.8328 -1590.8328 -3301.9955 -1503.3088 952.22289 -9354.9005 -1590.8328 0 1267400 -1590.892 -1590.892 153.50943 280.29285 1349.3606 -1169.1252 -1590.892 0 1267500 -1590.8937 -1590.8937 -34.538963 36.683063 -54.051039 -86.248914 -1590.8937 0 1267600 -1590.8937 -1590.8937 -7.2789816 1.4802781 -6.1182977 -17.198925 -1590.8937 0 1267700 -1590.8937 -1590.8937 -19.524457 -8.1824832 -21.369477 -29.021411 -1590.8937 0 1267800 -1590.8937 -1590.8937 -1.3400568 -2.0605776 -0.90927749 -1.0503152 -1590.8937 0 1267900 -1590.8937 -1590.8937 -0.13040752 -0.04793152 -0.16908051 -0.17421054 -1590.8937 0 1267913 -1590.8937 -1590.8937 0.033266287 0.013713536 -0.11830864 0.20439396 -1590.8937 0 Loop time of 1.47299 on 1 procs for 568 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 = -1590.83284315 -1590.89370741 -1590.89370741 Force two-norm initial, final = 11.3987 0.00028459 Force max component initial, final = 10.756 0.000235026 Final line search alpha, max atom move = 1 0.000235026 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99612 | 0.99612 | 0.99612 | 0.0 | 67.63 Neigh | 0.28381 | 0.28381 | 0.28381 | 0.0 | 19.27 Comm | 0.045382 | 0.045382 | 0.045382 | 0.0 | 3.08 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.04 Other | | 0.1469 | | | 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: 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 = 238 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267913 -1591.3229 -1591.3229 -1888.8269 -2065.3044 1589.6354 -5190.8117 -1591.3229 0 1268000 -1591.341 -1591.341 105.89641 -265.12157 -357.42664 940.23743 -1591.341 0 1268100 -1591.3412 -1591.3412 -0.044191217 -4.4383327 6.4587538 -2.1529947 -1591.3412 0 1268200 -1591.3412 -1591.3412 6.7802073 2.877929 0.67065454 16.792038 -1591.3412 0 1268300 -1591.3412 -1591.3412 2.6252659 2.8039911 5.6422347 -0.57042819 -1591.3412 0 1268400 -1591.3412 -1591.3412 0.18344865 -0.18108059 0.11716809 0.61425846 -1591.3412 0 1268500 -1591.3412 -1591.3412 0.37902049 0.33389193 0.036053563 0.76711599 -1591.3412 0 1268600 -1591.3412 -1591.3412 -0.20831174 -0.49994774 -0.25007447 0.12508698 -1591.3412 0 1268700 -1591.3412 -1591.3412 -0.080489147 -0.085607653 -0.15900283 0.0031430479 -1591.3412 0 1268800 -1591.3412 -1591.3412 0.14512374 0.20991319 0.19200107 0.03345695 -1591.3412 0 1268841 -1591.3412 -1591.3412 -0.0040045347 0.010261929 0.02393098 -0.046206514 -1591.3412 0 Loop time of 2.11917 on 1 procs for 928 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 = -1591.32294706 -1591.34121302 -1591.34121302 Force two-norm initial, final = 6.90648 9.07669e-05 Force max component initial, final = 5.96616 5.31108e-05 Final line search alpha, max atom move = 1 5.31108e-05 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6155 | 1.6155 | 1.6155 | 0.0 | 76.23 Neigh | 0.22492 | 0.22492 | 0.22492 | 0.0 | 10.61 Comm | 0.064531 | 0.064531 | 0.064531 | 0.0 | 3.05 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.05 Other | | 0.213 | | | 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 = 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 : 1268841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268841 -1591.3662 -1591.3662 -135.47745 -2415.8102 2184.2061 -174.8282 -1591.3662 0 1268900 -1591.3666 -1591.3666 0.32703705 3.8290769 -1.7321342 -1.1158315 -1591.3666 0 1269000 -1591.3666 -1591.3666 0.023121067 0.45306974 0.48915904 -0.87286558 -1591.3666 0 1269100 -1591.3666 -1591.3666 0.32109524 0.42898011 0.18174408 0.35256154 -1591.3666 0 1269200 -1591.3666 -1591.3666 -0.08486417 -1.1000783 -0.36889151 1.2143773 -1591.3666 0 1269300 -1591.3666 -1591.3666 -0.00011785874 7.7844741e-05 -0.00027657357 -0.00015484738 -1591.3666 0 1269400 -1591.3666 -1591.3666 -4.4741178e-06 -2.9430857e-06 4.3864817e-07 -1.0917916e-05 -1591.3666 0 1269500 -1591.3666 -1591.3666 -2.0223086e-07 -2.7041862e-07 -2.2976373e-08 -3.1329757e-07 -1591.3666 0 1269559 -1591.3666 -1591.3666 -2.6302393e-08 -3.6631307e-08 -3.1496724e-08 -1.0779147e-08 -1591.3666 0 Loop time of 1.40329 on 1 procs for 718 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 = -1591.36615245 -1591.36659905 -1591.36659905 Force two-norm initial, final = 3.74868 5.90549e-11 Force max component initial, final = 2.77614 4.21013e-11 Final line search alpha, max atom move = 1 4.21013e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1982 | 1.1982 | 1.1982 | 0.0 | 85.38 Neigh | 0.02817 | 0.02817 | 0.02817 | 0.0 | 2.01 Comm | 0.053614 | 0.053614 | 0.053614 | 0.0 | 3.82 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.06 Other | | 0.1223 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1269559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269559 -1591.0165 -1591.0165 1402.1375 -2604.1216 2560.0276 4250.5064 -1591.0165 0 1269600 -1591.0276 -1591.0276 232.75376 -155.68942 341.23076 512.71996 -1591.0276 0 1269700 -1591.0284 -1591.0284 22.323851 -53.124343 45.448804 74.647091 -1591.0284 0 1269800 -1591.0285 -1591.0285 1.677481 1.7693769 1.1073211 2.1557449 -1591.0285 0 1269900 -1591.0285 -1591.0285 2.2637315 5.5308403 -0.28377338 1.5441275 -1591.0285 0 1270000 -1591.0285 -1591.0285 -0.022025235 -0.06594646 -0.10968226 0.10955302 -1591.0285 0 1270057 -1591.0285 -1591.0285 -0.033457995 0.14151398 -0.095533428 -0.14635454 -1591.0285 0 Loop time of 0.935141 on 1 procs for 498 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 = -1591.01653339 -1591.0284745 -1591.0284745 Force two-norm initial, final = 6.60741 0.000278705 Force max component initial, final = 4.88442 0.000168173 Final line search alpha, max atom move = 1 0.000168173 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63924 | 0.63924 | 0.63924 | 0.0 | 68.36 Neigh | 0.17951 | 0.17951 | 0.17951 | 0.0 | 19.20 Comm | 0.037777 | 0.037777 | 0.037777 | 0.0 | 4.04 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.05 Other | | 0.078 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1270057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270057 -1590.4231 -1590.4231 2534.3826 -2403.263 2682.9539 7323.457 -1590.4231 0 1270100 -1590.4545 -1590.4545 -199.00084 481.83525 -281.81849 -797.01929 -1590.4545 0 1270200 -1590.4562 -1590.4562 -0.03529619 32.107844 30.507924 -62.721657 -1590.4562 0 1270300 -1590.4562 -1590.4562 11.194387 8.1987055 17.211441 8.1730153 -1590.4562 0 1270400 -1590.4562 -1590.4562 1.5310637 -0.78420279 0.42812462 4.9492693 -1590.4562 0 1270500 -1590.4562 -1590.4562 2.353542 -6.4727411 10.194021 3.3393464 -1590.4562 0 1270600 -1590.4562 -1590.4562 0.12691277 0.13521121 0.33425427 -0.088727157 -1590.4562 0 1270700 -1590.4562 -1590.4562 -0.004280056 -0.01023733 -0.013146103 0.010543265 -1590.4562 0 1270800 -1590.4562 -1590.4562 -1.7467787e-07 -1.9346269e-05 -4.6571112e-05 6.5393348e-05 -1590.4562 0 1270900 -1590.4562 -1590.4562 8.0580845e-07 9.9496297e-07 5.7115738e-07 8.51305e-07 -1590.4562 0 1270922 -1590.4562 -1590.4562 -4.3266133e-08 1.0369328e-07 -1.7832247e-07 -5.5169206e-08 -1590.4562 0 Loop time of 2.32296 on 1 procs for 865 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 = -1590.42307984 -1590.45623541 -1590.45623541 Force two-norm initial, final = 9.71749 3.21817e-10 Force max component initial, final = 8.41677 2.04967e-10 Final line search alpha, max atom move = 1 2.04967e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7247 | 1.7247 | 1.7247 | 0.0 | 74.24 Neigh | 0.31994 | 0.31994 | 0.31994 | 0.0 | 13.77 Comm | 0.082681 | 0.082681 | 0.082681 | 0.0 | 3.56 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.04 Other | | 0.1944 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1270922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270922 -1589.7397 -1589.7397 3079.1229 -2188.8542 2574.1577 8852.0653 -1589.7397 0 1271000 -1589.7846 -1589.7846 280.78606 413.69324 11.34559 417.31936 -1589.7846 0 1271100 -1589.7854 -1589.7854 -14.671403 -7.4449391 -53.891604 17.322335 -1589.7854 0 1271200 -1589.7854 -1589.7854 -3.6638951 9.1313388 -17.928501 -2.1945235 -1589.7854 0 1271300 -1589.7854 -1589.7854 -1.1980909 -4.8550008 6.5855217 -5.3247937 -1589.7854 0 1271400 -1589.7854 -1589.7854 -0.0061965648 1.4702398 -0.59112909 -0.89770036 -1589.7854 0 1271500 -1589.7854 -1589.7854 -0.58017701 -2.331388 -0.48359712 1.0744541 -1589.7854 0 1271600 -1589.7854 -1589.7854 -0.20073918 -0.15235042 -0.18783295 -0.26203416 -1589.7854 0 1271700 -1589.7854 -1589.7854 -0.0018824474 0.013276483 -0.018679416 -0.00024440917 -1589.7854 0 1271763 -1589.7854 -1589.7854 0.0042549182 0.0049640111 0.0045617037 0.0032390398 -1589.7854 0 Loop time of 2.53504 on 1 procs for 841 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 = -1589.7397428 -1589.78542795 -1589.78542795 Force two-norm initial, final = 11.3014 9.10465e-06 Force max component initial, final = 10.176 5.70907e-06 Final line search alpha, max atom move = 1 5.70907e-06 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7991 | 1.7991 | 1.7991 | 0.0 | 70.97 Neigh | 0.41921 | 0.41921 | 0.41921 | 0.0 | 16.54 Comm | 0.091976 | 0.091976 | 0.091976 | 0.0 | 3.63 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.04 Other | | 0.2237 | | | 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: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 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 : 1271763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271763 -1589.0713 -1589.0713 3149.6649 -1837.8445 2248.2435 9038.5958 -1589.0713 0 1271800 -1589.1142 -1589.1142 97.014646 194.19008 -281.99991 378.85377 -1589.1142 0 1271900 -1589.1171 -1589.1171 -232.35645 -482.97425 -70.259089 -143.83602 -1589.1171 0 1272000 -1589.1173 -1589.1173 -18.196602 26.389131 -61.032801 -19.946135 -1589.1173 0 1272100 -1589.1173 -1589.1173 -0.83396566 -0.43110252 -1.7880709 -0.28272353 -1589.1173 0 1272200 -1589.1173 -1589.1173 -0.08902812 -0.50592584 0.63651083 -0.39766935 -1589.1173 0 1272300 -1589.1173 -1589.1173 -0.023652622 0.11552709 -0.30554689 0.11906194 -1589.1173 0 1272400 -1589.1173 -1589.1173 -0.0011281904 -0.0048281661 -0.0074893422 0.0089329372 -1589.1173 0 1272500 -1589.1173 -1589.1173 -0.0070643656 -0.0057096077 -0.0057948552 -0.0096886339 -1589.1173 0 1272600 -1589.1173 -1589.1173 5.9989867e-07 3.9488164e-07 6.8233323e-07 7.2248114e-07 -1589.1173 0 1272665 -1589.1173 -1589.1173 2.542703e-08 3.2885232e-08 2.8835086e-08 1.4560772e-08 -1589.1173 0 Loop time of 1.8629 on 1 procs for 902 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 = -1589.07127793 -1589.11728329 -1589.11728329 Force two-norm initial, final = 11.3257 5.87062e-11 Force max component initial, final = 10.3935 3.7831e-11 Final line search alpha, max atom move = 1 3.7831e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3731 | 1.3731 | 1.3731 | 0.0 | 73.71 Neigh | 0.25556 | 0.25556 | 0.25556 | 0.0 | 13.72 Comm | 0.081382 | 0.081382 | 0.081382 | 0.0 | 4.37 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.05 Other | | 0.1517 | | | 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: 59692 ave 59692 max 59692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59692 Ave neighs/atom = 514.586 Neighbor list builds = 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 : 1272665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272665 -1588.4791 -1588.4791 2783.8679 -1559.3339 1868.8516 8042.086 -1588.4791 0 1272700 -1588.5141 -1588.5141 -202.58153 -421.30453 179.71287 -366.15294 -1588.5141 0 1272800 -1588.5162 -1588.5162 -54.312239 67.654235 -70.059156 -160.5318 -1588.5162 0 1272900 -1588.5162 -1588.5162 4.915 0.060565662 9.335172 5.3492624 -1588.5162 0 1273000 -1588.5162 -1588.5162 1.872247 0.16156805 4.2480982 1.2070747 -1588.5162 0 1273100 -1588.5162 -1588.5162 -0.020423369 -0.30716863 0.17253837 0.07336015 -1588.5162 0 1273200 -1588.5162 -1588.5162 -0.13505736 0.1881292 -0.32254502 -0.27075627 -1588.5162 0 1273300 -1588.5162 -1588.5162 -0.23099656 -0.53428075 0.06463971 -0.22334864 -1588.5162 0 1273395 -1588.5162 -1588.5162 -0.19148853 -0.28490483 -0.10601702 -0.18354373 -1588.5162 0 Loop time of 1.38678 on 1 procs for 730 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 = -1588.4791097 -1588.51618116 -1588.51618116 Force two-norm initial, final = 10.0365 0.000418399 Force max component initial, final = 9.25046 0.000327832 Final line search alpha, max atom move = 1 0.000327832 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0078 | 1.0078 | 1.0078 | 0.0 | 72.67 Neigh | 0.20493 | 0.20493 | 0.20493 | 0.0 | 14.78 Comm | 0.050049 | 0.050049 | 0.050049 | 0.0 | 3.61 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.05 Other | | 0.1231 | | | 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: 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 = 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 : 1273395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273395 -1587.9922 -1587.9922 2348.6805 -1184.3419 1496.2296 6734.1537 -1587.9922 0 1273400 -1588.0076 -1588.0076 -5573.5651 -6665.4747 -3523.7346 -6531.4861 -1588.0076 0 1273500 -1588.0175 -1588.0175 254.78467 389.07068 279.87443 95.408917 -1588.0175 0 1273600 -1588.018 -1588.018 4.5923454 24.89339 -16.120036 5.0036831 -1588.018 0 1273700 -1588.018 -1588.018 -7.7527559 -12.036421 0.9426007 -12.164447 -1588.018 0 1273800 -1588.018 -1588.018 -1.0625968 -1.1936689 -0.77192487 -1.2221966 -1588.018 0 1273900 -1588.018 -1588.018 -0.074232606 0.0019555807 0.011590984 -0.23624438 -1588.018 0 1274000 -1588.018 -1588.018 -0.00096592487 -0.00017236112 -0.00049219714 -0.0022332163 -1588.018 0 1274100 -1588.018 -1588.018 1.1033939e-06 -1.3623701e-05 -1.7835765e-05 3.4769647e-05 -1588.018 0 1274200 -1588.018 -1588.018 5.4290855e-07 6.7320141e-07 4.4630073e-07 5.0922351e-07 -1588.018 0 1274211 -1588.018 -1588.018 -1.8229755e-08 1.2548322e-09 -2.6133285e-08 -2.9810812e-08 -1588.018 0 Loop time of 1.84457 on 1 procs for 816 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 = -1587.99221955 -1588.01799376 -1588.01799376 Force two-norm initial, final = 8.35717 8.46891e-11 Force max component initial, final = 7.74814 3.42987e-11 Final line search alpha, max atom move = 1 3.42987e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3475 | 1.3475 | 1.3475 | 0.0 | 73.05 Neigh | 0.25706 | 0.25706 | 0.25706 | 0.0 | 13.94 Comm | 0.095411 | 0.095411 | 0.095411 | 0.0 | 5.17 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.05 Other | | 0.1435 | | | 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: 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 = 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 : 1274211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274211 -1587.6274 -1587.6274 1784.1578 -868.83827 1106.4549 5114.8569 -1587.6274 0 1274300 -1587.642 -1587.642 -121.42203 -269.08109 -34.223687 -60.961303 -1587.642 0 1274400 -1587.6422 -1587.6422 3.526679 4.7938594 1.8958905 3.8902872 -1587.6422 0 1274500 -1587.6422 -1587.6422 0.16196322 1.1934489 -0.58916837 -0.11839083 -1587.6422 0 1274600 -1587.6422 -1587.6422 0.12643821 -0.00060225153 0.14840547 0.23151142 -1587.6422 0 1274618 -1587.6422 -1587.6422 0.066697674 0.031183942 0.1767421 -0.0078330209 -1587.6422 0 Loop time of 0.874024 on 1 procs for 407 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 = -1587.62735404 -1587.64222515 -1587.64222515 Force two-norm initial, final = 6.33066 0.000330304 Force max component initial, final = 5.88643 0.000203437 Final line search alpha, max atom move = 1 0.000203437 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57187 | 0.57187 | 0.57187 | 0.0 | 65.43 Neigh | 0.20772 | 0.20772 | 0.20772 | 0.0 | 23.77 Comm | 0.031304 | 0.031304 | 0.031304 | 0.0 | 3.58 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.05 Other | | 0.06261 | | | 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: 59636 ave 59636 max 59636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59636 Ave neighs/atom = 514.103 Neighbor list builds = 151 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 : 1274618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274618 -1587.3913 -1587.3913 1100.5674 -644.06856 673.23902 3272.5318 -1587.3913 0 1274700 -1587.3975 -1587.3975 -74.576818 -136.72544 -43.91454 -43.090479 -1587.3975 0 1274800 -1587.3976 -1587.3976 -0.63698352 -1.1816175 0.028527035 -0.75786009 -1587.3976 0 1274900 -1587.3976 -1587.3976 0.49593876 -0.81570406 0.7972768 1.5062435 -1587.3976 0 1275000 -1587.3976 -1587.3976 -0.58902551 -0.276431 -0.90988028 -0.58076525 -1587.3976 0 1275100 -1587.3976 -1587.3976 -0.03441269 0.045851156 -0.52211635 0.37302712 -1587.3976 0 1275200 -1587.3976 -1587.3976 0.18276365 0.10393579 0.13620262 0.30815253 -1587.3976 0 1275300 -1587.3976 -1587.3976 -0.030184225 -0.18914175 0.14998039 -0.051391312 -1587.3976 0 1275400 -1587.3976 -1587.3976 0.073923532 0.057976706 0.095205781 0.068588109 -1587.3976 0 1275500 -1587.3976 -1587.3976 -0.015651453 0.019276824 -0.016674933 -0.049556249 -1587.3976 0 1275600 -1587.3976 -1587.3976 -0.0021254331 -0.0020213312 -0.0034895634 -0.00086540467 -1587.3976 0 1275700 -1587.3976 -1587.3976 8.0034847e-06 0.00010153813 -0.00010423128 2.6703603e-05 -1587.3976 0 1275779 -1587.3976 -1587.3976 -7.3943752e-07 3.1641939e-06 -4.782407e-08 -5.3346824e-06 -1587.3976 0 Loop time of 2.17041 on 1 procs for 1161 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 = -1587.39131487 -1587.39756347 -1587.39756347 Force two-norm initial, final = 4.0627 7.19828e-09 Force max component initial, final = 3.7669 6.1405e-09 Final line search alpha, max atom move = 1 6.1405e-09 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7179 | 1.7179 | 1.7179 | 0.0 | 79.15 Neigh | 0.15479 | 0.15479 | 0.15479 | 0.0 | 7.13 Comm | 0.072136 | 0.072136 | 0.072136 | 0.0 | 3.32 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0012894 | 0.0012894 | 0.0012894 | 0.0 | 0.06 Other | | 0.224 | | | 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: 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 = 141 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 : 1275779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275779 -1587.2867 -1587.2867 518.71482 -236.0988 304.99361 1487.2496 -1587.2867 0 1275800 -1587.2878 -1587.2878 42.594343 283.56423 -233.25986 77.478663 -1587.2878 0 1275900 -1587.288 -1587.288 -0.8955709 -6.5585668 1.9774464 1.8944077 -1587.288 0 1276000 -1587.288 -1587.288 -0.44334902 6.0705619 -7.8419414 0.44133243 -1587.288 0 1276100 -1587.288 -1587.288 -0.15688056 -0.12736661 -0.20181728 -0.14145778 -1587.288 0 1276200 -1587.288 -1587.288 0.042802713 0.074980812 0.080132858 -0.026705531 -1587.288 0 1276300 -1587.288 -1587.288 -0.038650509 -0.1903701 0.015247506 0.059171065 -1587.288 0 1276400 -1587.288 -1587.288 0.033149966 0.041308597 0.017073517 0.041067785 -1587.288 0 1276500 -1587.288 -1587.288 0.010630684 0.010457145 0.011422516 0.01001239 -1587.288 0 1276600 -1587.288 -1587.288 5.1756799e-05 -9.6587096e-06 0.00013046376 3.4465345e-05 -1587.288 0 1276659 -1587.288 -1587.288 -1.1008451e-06 -2.7243133e-07 -7.3147635e-07 -2.2986275e-06 -1587.288 0 Loop time of 1.89463 on 1 procs for 880 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 = -1587.28669396 -1587.28798849 -1587.28798849 Force two-norm initial, final = 1.83415 2.99194e-09 Force max component initial, final = 1.71213 2.64618e-09 Final line search alpha, max atom move = 1 2.64618e-09 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5435 | 1.5435 | 1.5435 | 0.0 | 81.47 Neigh | 0.10933 | 0.10933 | 0.10933 | 0.0 | 5.77 Comm | 0.056918 | 0.056918 | 0.056918 | 0.0 | 3.00 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.06 Other | | 0.1836 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1276659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276659 -1587.3134 -1587.3134 -110.75601 55.016463 -64.135182 -323.1493 -1587.3134 0 1276700 -1587.3135 -1587.3135 1.5675442 -23.288413 11.832241 16.158804 -1587.3135 0 1276800 -1587.3135 -1587.3135 0.3213684 0.17949138 0.50629986 0.27831397 -1587.3135 0 1276900 -1587.3135 -1587.3135 0.23702169 0.5944292 0.33595684 -0.21932097 -1587.3135 0 1277000 -1587.3135 -1587.3135 -0.0013253371 0.00083465589 -0.0051241998 0.00031353273 -1587.3135 0 1277100 -1587.3135 -1587.3135 -9.2231735e-08 3.7130725e-06 -1.9309909e-05 1.5320141e-05 -1587.3135 0 1277200 -1587.3135 -1587.3135 -4.9187593e-07 -3.6159446e-07 -4.232978e-07 -6.9073554e-07 -1587.3135 0 1277229 -1587.3135 -1587.3135 6.0713641e-08 -1.3394452e-08 3.027603e-08 1.6525934e-07 -1587.3135 0 Loop time of 0.930319 on 1 procs for 570 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 = -1587.31344833 -1587.31350903 -1587.31350903 Force two-norm initial, final = 0.398213 3.24316e-10 Force max component initial, final = 0.372031 1.90258e-10 Final line search alpha, max atom move = 1 1.90258e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71997 | 0.71997 | 0.71997 | 0.0 | 77.39 Neigh | 0.084939 | 0.084939 | 0.084939 | 0.0 | 9.13 Comm | 0.035326 | 0.035326 | 0.035326 | 0.0 | 3.80 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.06 Other | | 0.08934 | | | 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: 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 = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277229 -1587.4721 -1587.4721 -735.56614 345.56733 -434.22901 -2118.0367 -1587.4721 0 1277300 -1587.4746 -1587.4746 -59.29452 33.827647 -34.782658 -176.92855 -1587.4746 0 1277400 -1587.4747 -1587.4747 -6.6562727 -1.303112 5.8667566 -24.532463 -1587.4747 0 1277500 -1587.4747 -1587.4747 -3.6303257 -6.2884126 -2.0519247 -2.5506398 -1587.4747 0 1277600 -1587.4747 -1587.4747 -0.02494448 -0.007945513 -0.22352577 0.15663785 -1587.4747 0 1277700 -1587.4747 -1587.4747 -0.003232744 -0.0032146391 0.0069710311 -0.013454624 -1587.4747 0 1277800 -1587.4747 -1587.4747 0.0013936939 0.0017129934 0.0012934274 0.001174661 -1587.4747 0 1277900 -1587.4747 -1587.4747 -0.0002837395 0.00088305661 -0.0010191977 -0.00071507738 -1587.4747 0 1278000 -1587.4747 -1587.4747 -2.2482431e-05 -2.4468272e-05 -4.0401104e-05 -2.5779168e-06 -1587.4747 0 1278055 -1587.4747 -1587.4747 1.4536517e-07 1.7748563e-07 1.6953054e-07 8.9079331e-08 -1587.4747 0 Loop time of 1.46958 on 1 procs for 826 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 = -1587.47209603 -1587.47472939 -1587.47472939 Force two-norm initial, final = 2.60975 4.11255e-10 Force max component initial, final = 2.4384 2.04312e-10 Final line search alpha, max atom move = 1 2.04312e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1252 | 1.1252 | 1.1252 | 0.0 | 76.57 Neigh | 0.15582 | 0.15582 | 0.15582 | 0.0 | 10.60 Comm | 0.050735 | 0.050735 | 0.050735 | 0.0 | 3.45 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.06 Other | | 0.1367 | | | 9.30 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: 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 = 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 : 1278055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278055 -1587.7617 -1587.7617 -1222.0128 710.67051 -703.18602 -3673.5229 -1587.7617 0 1278100 -1587.7699 -1587.7699 73.422993 167.58927 68.416438 -15.736728 -1587.7699 0 1278200 -1587.7702 -1587.7702 102.93231 102.33069 59.09869 147.36754 -1587.7702 0 1278300 -1587.7702 -1587.7702 -1.9862039 0.052009355 -0.99034404 -5.0202771 -1587.7702 0 1278400 -1587.7702 -1587.7702 0.28325362 -0.33795799 -0.14215805 1.3298769 -1587.7702 0 1278500 -1587.7702 -1587.7702 -0.83050711 -0.20746485 -1.8606937 -0.42336281 -1587.7702 0 1278600 -1587.7702 -1587.7702 -0.00067284998 -3.5289553e-05 -0.0014196687 -0.00056359167 -1587.7702 0 1278700 -1587.7702 -1587.7702 -7.2796993e-05 -3.9815946e-05 -5.7634614e-05 -0.00012094042 -1587.7702 0 1278800 -1587.7702 -1587.7702 -7.3586948e-08 1.2843481e-06 -9.060101e-07 -5.9909887e-07 -1587.7702 0 1278846 -1587.7702 -1587.7702 -1.0923325e-08 -7.1673716e-08 -2.6932569e-08 6.5836309e-08 -1587.7702 0 Loop time of 1.31841 on 1 procs for 791 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 = -1587.76172872 -1587.77022674 -1587.77022674 Force two-norm initial, final = 4.54856 1.48201e-10 Force max component initial, final = 4.22881 8.24941e-11 Final line search alpha, max atom move = 1 8.24941e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0065 | 1.0065 | 1.0065 | 0.0 | 76.34 Neigh | 0.13566 | 0.13566 | 0.13566 | 0.0 | 10.29 Comm | 0.049946 | 0.049946 | 0.049946 | 0.0 | 3.79 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.06 Other | | 0.1253 | | | 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: 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 = 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 : 1278846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278846 -1588.1769 -1588.1769 -1820.0948 926.87934 -1120.6934 -5266.4704 -1588.1769 0 1278900 -1588.1939 -1588.1939 329.63718 341.48066 295.74337 351.68752 -1588.1939 0 1279000 -1588.1944 -1588.1944 -58.040286 -87.512867 -25.704977 -60.903012 -1588.1944 0 1279100 -1588.1944 -1588.1944 -8.0921797 -5.6579407 0.89273575 -19.511334 -1588.1944 0 1279200 -1588.1944 -1588.1944 -4.2063839 -0.62949253 -8.6022413 -3.3874178 -1588.1944 0 1279300 -1588.1944 -1588.1944 0.20107961 0.44629738 0.043967161 0.11297428 -1588.1944 0 1279400 -1588.1944 -1588.1944 0.29192422 0.33313936 0.18967616 0.35295713 -1588.1944 0 1279500 -1588.1944 -1588.1944 0.30478563 -0.022192361 0.74108355 0.19546571 -1588.1944 0 1279600 -1588.1944 -1588.1944 -0.074926786 0.022375537 0.17247456 -0.41963046 -1588.1944 0 1279700 -1588.1944 -1588.1944 -0.057807984 0.32035195 -0.39428161 -0.09949429 -1588.1944 0 1279800 -1588.1944 -1588.1944 0.13969456 0.03919672 0.22604895 0.15383801 -1588.1944 0 1279900 -1588.1944 -1588.1944 0.097678054 0.21712362 -0.025479945 0.10139048 -1588.1944 0 1280000 -1588.1944 -1588.1944 -0.0031988592 -0.0053285695 -0.0072241482 0.0029561402 -1588.1944 0 1280095 -1588.1944 -1588.1944 -3.6767631e-05 1.0397487e-05 0.00017025466 -0.00029095504 -1588.1944 0 Loop time of 2.55137 on 1 procs for 1249 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 = -1588.17691397 -1588.19441247 -1588.19441247 Force two-norm initial, final = 6.52179 5.68767e-07 Force max component initial, final = 6.06171 3.34896e-07 Final line search alpha, max atom move = 1 3.34896e-07 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9662 | 1.9662 | 1.9662 | 0.0 | 77.06 Neigh | 0.18697 | 0.18697 | 0.18697 | 0.0 | 7.33 Comm | 0.13018 | 0.13018 | 0.13018 | 0.0 | 5.10 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.01 Modify | 0.0013592 | 0.0013592 | 0.0013592 | 0.0 | 0.05 Other | | 0.2664 | | | 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: 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 = 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 : 1280095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280095 -1588.7069 -1588.7069 -2292.0205 1207.5367 -1480.0244 -6603.5738 -1588.7069 0 1280100 -1588.7257 -1588.7257 469.75653 2655.2839 240.70935 -1486.7236 -1588.7257 0 1280200 -1588.7345 -1588.7345 27.746393 -8.9708275 62.699649 29.510358 -1588.7345 0 1280300 -1588.7349 -1588.7349 -2.072156 -1.9236608 -1.1401252 -3.152682 -1588.7349 0 1280400 -1588.7349 -1588.7349 5.3944055 -0.92315107 6.3702814 10.736086 -1588.7349 0 1280500 -1588.7349 -1588.7349 0.88033296 5.2303718 0.28156662 -2.8709395 -1588.7349 0 1280600 -1588.7349 -1588.7349 0.37302587 0.16948802 0.70605367 0.24353593 -1588.7349 0 1280700 -1588.7349 -1588.7349 -0.0882725 0.23036905 -0.31632721 -0.17885934 -1588.7349 0 1280800 -1588.7349 -1588.7349 -0.19385105 -0.2232063 -0.19564693 -0.16269992 -1588.7349 0 1280900 -1588.7349 -1588.7349 0.078428598 -0.070850734 0.2113338 0.094802726 -1588.7349 0 1280904 -1588.7349 -1588.7349 0.079422212 0.12913795 0.145062 -0.035933314 -1588.7349 0 Loop time of 2.1475 on 1 procs for 809 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 = -1588.70693376 -1588.73494849 -1588.73494849 Force two-norm initial, final = 8.20425 0.000228171 Force max component initial, final = 7.59915 0.000166896 Final line search alpha, max atom move = 1 0.000166896 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4838 | 1.4838 | 1.4838 | 0.0 | 69.09 Neigh | 0.34361 | 0.34361 | 0.34361 | 0.0 | 16.00 Comm | 0.068934 | 0.068934 | 0.068934 | 0.0 | 3.21 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.05 Other | | 0.2499 | | | 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: 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 = 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 : 1280904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280904 -1589.3304 -1589.3304 -2626.8884 1434.1168 -1804.0885 -7510.6936 -1589.3304 0 1281000 -1589.3679 -1589.3679 11.851281 -44.95362 -139.01714 219.52461 -1589.3679 0 1281100 -1589.3682 -1589.3682 16.910172 191.83882 50.157545 -191.26585 -1589.3682 0 1281200 -1589.3683 -1589.3683 2.5984745 5.7862515 -1.7684439 3.777616 -1589.3683 0 1281300 -1589.3683 -1589.3683 -0.89602563 2.3067719 -2.4645089 -2.5303399 -1589.3683 0 1281400 -1589.3683 -1589.3683 0.021622233 0.043795127 -0.013039538 0.034111112 -1589.3683 0 1281500 -1589.3683 -1589.3683 6.9531433e-05 3.6553832e-05 0.00011652819 5.5512272e-05 -1589.3683 0 1281600 -1589.3683 -1589.3683 -1.4035292e-06 -7.7409495e-08 -2.0749428e-06 -2.0582351e-06 -1589.3683 0 1281700 -1589.3683 -1589.3683 -4.8495403e-08 -9.3547847e-08 2.0146158e-07 -2.5339994e-07 -1589.3683 0 1281768 -1589.3683 -1589.3683 -1.1820954e-08 -1.1533027e-08 -6.9583656e-09 -1.6971471e-08 -1589.3683 0 Loop time of 2.01966 on 1 procs for 864 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 = -1589.33037623 -1589.36826237 -1589.36826237 Force two-norm initial, final = 9.38274 2.97944e-11 Force max component initial, final = 8.64082 1.95259e-11 Final line search alpha, max atom move = 1 1.95259e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4541 | 1.4541 | 1.4541 | 0.0 | 72.00 Neigh | 0.27768 | 0.27768 | 0.27768 | 0.0 | 13.75 Comm | 0.082857 | 0.082857 | 0.082857 | 0.0 | 4.10 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.05 Other | | 0.2037 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 191 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 : 1281768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281768 -1590.0065 -1590.0065 -2784.7368 1743.3022 -2080.338 -8017.1745 -1590.0065 0 1281800 -1590.0469 -1590.0469 63.902781 15.496912 -658.61414 834.82557 -1590.0469 0 1281900 -1590.0497 -1590.0497 11.173473 -11.315297 24.083085 20.752632 -1590.0497 0 1282000 -1590.0498 -1590.0498 -89.217958 -43.572853 -135.80618 -88.274836 -1590.0498 0 1282100 -1590.0498 -1590.0498 -0.078121384 1.0953569 -0.38378711 -0.94593399 -1590.0498 0 1282200 -1590.0498 -1590.0498 -2.3857661 -3.7379248 0.306641 -3.7260145 -1590.0498 0 1282300 -1590.0498 -1590.0498 -0.30991799 1.8712826 -1.5807945 -1.220242 -1590.0498 0 1282400 -1590.0498 -1590.0498 -0.10753936 -0.17505115 0.050746028 -0.19831295 -1590.0498 0 1282500 -1590.0498 -1590.0498 0.0069228938 0.0054048114 0.0088396139 0.006524256 -1590.0498 0 1282600 -1590.0498 -1590.0498 1.4281527e-05 1.0589398e-05 2.9786223e-05 2.468959e-06 -1590.0498 0 1282700 -1590.0498 -1590.0498 -9.0195975e-08 -9.9871363e-08 -5.6161449e-08 -1.1455511e-07 -1590.0498 0 1282785 -1590.0498 -1590.0498 -8.8869132e-09 -2.3765732e-08 6.8407651e-10 -3.5790843e-09 -1590.0498 0 Loop time of 2.24199 on 1 procs for 1017 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 = -1590.00654353 -1590.04978913 -1590.04978913 Force two-norm initial, final = 10.0991 4.13099e-11 Force max component initial, final = 9.22081 2.73216e-11 Final line search alpha, max atom move = 1 2.73216e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6086 | 1.6086 | 1.6086 | 0.0 | 71.75 Neigh | 0.31173 | 0.31173 | 0.31173 | 0.0 | 13.90 Comm | 0.114 | 0.114 | 0.114 | 0.0 | 5.08 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.01 Modify | 0.0012794 | 0.0012794 | 0.0012794 | 0.0 | 0.06 Other | | 0.2061 | | | 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: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 214 Dangerous builds = 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 : 1282785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282785 -1590.662 -1590.662 -2582.8355 2046.9551 -2300.376 -7495.0856 -1590.662 0 1282800 -1590.6951 -1590.6951 -1572.7345 825.17436 -2343.576 -3199.802 -1590.6951 0 1282900 -1590.7012 -1590.7012 44.409723 10.173395 86.150127 36.905648 -1590.7012 0 1283000 -1590.7013 -1590.7013 -5.5140268 -6.5684684 7.4649073 -17.438519 -1590.7013 0 1283100 -1590.7013 -1590.7013 -4.743329 -17.55939 0.81589642 2.5135062 -1590.7013 0 1283200 -1590.7013 -1590.7013 -3.4980296 -2.4301462 -1.9890874 -6.0748552 -1590.7013 0 1283300 -1590.7013 -1590.7013 -0.10834968 -0.069628446 -0.29662175 0.041201172 -1590.7013 0 1283400 -1590.7013 -1590.7013 0.0062464741 0.003708941 0.014518415 0.00051206658 -1590.7013 0 1283500 -1590.7013 -1590.7013 0.010991275 0.01635538 0.025626458 -0.0090080143 -1590.7013 0 1283567 -1590.7013 -1590.7013 1.4102756e-06 -4.4096802e-05 3.9027091e-05 9.3005377e-06 -1590.7013 0 Loop time of 2.00307 on 1 procs for 782 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 = -1590.66196768 -1590.70130893 -1590.70130893 Force two-norm initial, final = 9.66464 7.0715e-08 Force max component initial, final = 8.6177 5.06785e-08 Final line search alpha, max atom move = 1 5.06785e-08 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4936 | 1.4936 | 1.4936 | 0.0 | 74.56 Neigh | 0.26716 | 0.26716 | 0.26716 | 0.0 | 13.34 Comm | 0.082661 | 0.082661 | 0.082661 | 0.0 | 4.13 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.01 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.05 Other | | 0.1584 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 216 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283567 -1591.1836 -1591.1836 -2058.3943 2213.7959 -2438.7774 -5950.2015 -1591.1836 0 1283600 -1591.2067 -1591.2067 -242.90777 -555.45049 -224.85197 51.579151 -1591.2067 0 1283700 -1591.208 -1591.208 -29.977372 -63.345126 17.829772 -44.416762 -1591.208 0 1283800 -1591.208 -1591.208 -1.4559859 -2.0440738 -1.7868528 -0.53703104 -1591.208 0 1283900 -1591.208 -1591.208 1.8395476 1.4118965 2.5393847 1.5673615 -1591.208 0 1284000 -1591.208 -1591.208 -0.13450315 -2.1146988 -1.4238391 3.1350284 -1591.208 0 1284100 -1591.208 -1591.208 0.017530268 -0.12617686 -0.079411065 0.25817872 -1591.208 0 1284200 -1591.208 -1591.208 -0.075627776 -0.026927554 0.071738222 -0.271694 -1591.208 0 1284300 -1591.208 -1591.208 -0.10065444 -0.24520277 0.036444766 -0.093205308 -1591.208 0 1284400 -1591.208 -1591.208 -0.0010176618 -0.00081116464 -0.0013087607 -0.00093306008 -1591.208 0 1284500 -1591.208 -1591.208 -1.2876431e-05 -1.1714145e-05 -4.5311011e-05 1.8395863e-05 -1591.208 0 1284583 -1591.208 -1591.208 1.0271916e-05 6.1929869e-06 1.5776276e-05 8.8464848e-06 -1591.208 0 Loop time of 1.97077 on 1 procs for 1016 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 = -1591.18361353 -1591.20802337 -1591.20802337 Force two-norm initial, final = 8.07668 2.23811e-08 Force max component initial, final = 6.83953 1.8133e-08 Final line search alpha, max atom move = 1 1.8133e-08 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4508 | 1.4508 | 1.4508 | 0.0 | 73.62 Neigh | 0.25783 | 0.25783 | 0.25783 | 0.0 | 13.08 Comm | 0.070396 | 0.070396 | 0.070396 | 0.0 | 3.57 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.05 Other | | 0.1905 | | | 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 212 Dangerous builds = 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 : 1284583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284583 -1591.4243 -1591.4243 -889.74621 2381.8336 -2344.0586 -2707.0136 -1591.4243 0 1284600 -1591.4291 -1591.4291 -75.391475 371.91854 -131.7566 -466.33636 -1591.4291 0 1284700 -1591.4297 -1591.4297 0.63864758 17.542211 21.032913 -36.659181 -1591.4297 0 1284800 -1591.4297 -1591.4297 1.0353282 0.98913436 3.0198055 -0.90295523 -1591.4297 0 1284900 -1591.4297 -1591.4297 -1.0376574 -0.29407228 -2.9192337 0.10033376 -1591.4297 0 1285000 -1591.4297 -1591.4297 0.76701837 1.1788495 1.8943349 -0.7721293 -1591.4297 0 1285079 -1591.4297 -1591.4297 -0.39493771 -0.47157704 -0.2700753 -0.44316079 -1591.4297 0 Loop time of 0.862862 on 1 procs for 496 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 = -1591.42434618 -1591.42973087 -1591.42973087 Force two-norm initial, final = 5.02918 0.000863038 Force max component initial, final = 3.11095 0.000541792 Final line search alpha, max atom move = 1 0.000541792 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61377 | 0.61377 | 0.61377 | 0.0 | 71.13 Neigh | 0.13838 | 0.13838 | 0.13838 | 0.0 | 16.04 Comm | 0.035072 | 0.035072 | 0.035072 | 0.0 | 4.06 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.06 Other | | 0.075 | | | 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: 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 = 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 : 1285079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285079 -1591.2505 -1591.2505 798.26939 2360.679 -2017.03 2051.1591 -1591.2505 0 1285100 -1591.2531 -1591.2531 -50.050619 -17.521784 -52.6397 -79.990373 -1591.2531 0 1285200 -1591.2535 -1591.2535 -34.462955 -43.538266 -23.713454 -36.137144 -1591.2535 0 1285300 -1591.2535 -1591.2535 -0.46394573 -0.15252427 2.4405688 -3.6798817 -1591.2535 0 1285400 -1591.2535 -1591.2535 2.2271084 5.8642823 -0.57367174 1.3907145 -1591.2535 0 1285500 -1591.2535 -1591.2535 -0.13532966 -0.21803936 -0.011013702 -0.1769359 -1591.2535 0 1285563 -1591.2535 -1591.2535 0.083304922 0.13594469 0.036183684 0.077786388 -1591.2535 0 Loop time of 0.936843 on 1 procs for 484 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 = -1591.25047075 -1591.25345971 -1591.25345971 Force two-norm initial, final = 4.33413 0.000302824 Force max component initial, final = 2.7127 0.000156208 Final line search alpha, max atom move = 1 0.000156208 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63372 | 0.63372 | 0.63372 | 0.0 | 67.64 Neigh | 0.18266 | 0.18266 | 0.18266 | 0.0 | 19.50 Comm | 0.038671 | 0.038671 | 0.038671 | 0.0 | 4.13 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.05 Other | | 0.08117 | | | 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: 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 = 169 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 : 1285563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285563 -1590.6243 -1590.6243 2707.5642 2093.5433 -1494.0997 7523.2489 -1590.6243 0 1285600 -1590.6566 -1590.6566 5.7100346 314.02023 36.74314 -333.63326 -1590.6566 0 1285700 -1590.6584 -1590.6584 -89.40226 -93.519881 -129.49169 -45.195206 -1590.6584 0 1285800 -1590.6584 -1590.6584 0.079590998 9.0932477 9.16312 -18.017595 -1590.6584 0 1285900 -1590.6584 -1590.6584 -0.22353347 -0.005739301 -0.65259622 -0.012264895 -1590.6584 0 1286000 -1590.6584 -1590.6584 6.1604807 6.3676212 7.7330998 4.3807209 -1590.6584 0 1286100 -1590.6584 -1590.6584 -0.086839061 0.54986869 -0.41431938 -0.39606649 -1590.6584 0 1286200 -1590.6584 -1590.6584 -0.00063059191 -0.0035439081 0.0023070097 -0.00065487735 -1590.6584 0 1286300 -1590.6584 -1590.6584 1.2369317e-05 1.4814168e-05 1.0074033e-05 1.2219748e-05 -1590.6584 0 1286304 -1590.6584 -1590.6584 -0.0002040295 -0.00019689518 -0.00026253081 -0.00015266253 -1590.6584 0 Loop time of 1.79449 on 1 procs for 741 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 = -1590.62430259 -1590.65839973 -1590.65839973 Force two-norm initial, final = 9.49565 4.1838e-07 Force max component initial, final = 8.64575 3.01805e-07 Final line search alpha, max atom move = 1 3.01805e-07 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3894 | 1.3894 | 1.3894 | 0.0 | 77.42 Neigh | 0.18728 | 0.18728 | 0.18728 | 0.0 | 10.44 Comm | 0.051346 | 0.051346 | 0.051346 | 0.0 | 2.86 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.05 Other | | 0.1655 | | | 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 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 : 1286304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286304 -1589.6466 -1589.6466 4389.2043 1644.8633 -896.3666 12419.116 -1589.6466 0 1286400 -1589.7326 -1589.7326 706.1486 -381.56222 416.56312 2083.4449 -1589.7326 0 1286500 -1589.7336 -1589.7336 -13.989932 9.0276949 -13.890847 -37.106643 -1589.7336 0 1286600 -1589.7336 -1589.7336 -11.416585 -9.5205073 -3.4889805 -21.240268 -1589.7336 0 1286700 -1589.7336 -1589.7336 -2.003847 -1.5489015 -3.9163854 -0.5462542 -1589.7336 0 1286800 -1589.7336 -1589.7336 -0.69888044 -1.7765465 -0.66456581 0.34447102 -1589.7336 0 1286900 -1589.7336 -1589.7336 0.0079008432 0.35955239 -0.88296281 0.54711296 -1589.7336 0 1286975 -1589.7336 -1589.7336 -0.10485092 -0.18032212 0.022222244 -0.15645289 -1589.7336 0 Loop time of 1.48818 on 1 procs for 671 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 = -1589.64660016 -1589.73357393 -1589.73357393 Force two-norm initial, final = 15.0416 0.000318782 Force max component initial, final = 14.2757 0.000207373 Final line search alpha, max atom move = 1 0.000207373 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0007 | 1.0007 | 1.0007 | 0.0 | 67.24 Neigh | 0.29389 | 0.29389 | 0.29389 | 0.0 | 19.75 Comm | 0.048314 | 0.048314 | 0.048314 | 0.0 | 3.25 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.05 Other | | 0.1444 | | | 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: 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 = 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 : 1286975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286975 -1588.4932 -1588.4932 5365.6681 922.53006 -476.73147 15651.206 -1588.4932 0 1287000 -1588.6123 -1588.6123 2234.0681 2292.5301 1332.5698 3077.1045 -1588.6123 0 1287100 -1588.6234 -1588.6234 292.70283 326.62783 255.73218 295.74848 -1588.6234 0 1287200 -1588.6241 -1588.6241 -65.86364 -57.930494 -139.50472 -0.15570763 -1588.6241 0 1287300 -1588.6242 -1588.6242 -1.834662 -0.031962669 -3.6001992 -1.8718243 -1588.6242 0 1287400 -1588.6242 -1588.6242 3.7551726 -16.176652 10.294296 17.147874 -1588.6242 0 1287500 -1588.6242 -1588.6242 1.3238551 0.010644234 2.3426117 1.6183095 -1588.6242 0 1287600 -1588.6242 -1588.6242 0.37224129 0.33101591 0.57033764 0.21537033 -1588.6242 0 1287700 -1588.6242 -1588.6242 -0.10914819 0.096809767 0.3901757 -0.81443003 -1588.6242 0 1287800 -1588.6242 -1588.6242 -0.047838397 0.029798789 -0.093670066 -0.079643914 -1588.6242 0 1287842 -1588.6242 -1588.6242 -0.005565696 0.083417072 -0.096134995 -0.0039791655 -1588.6242 0 Loop time of 2.00866 on 1 procs for 867 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 = -1588.49323259 -1588.62417095 -1588.62417095 Force two-norm initial, final = 18.7844 0.000161501 Force max component initial, final = 17.9982 0.000110605 Final line search alpha, max atom move = 1 0.000110605 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3314 | 1.3314 | 1.3314 | 0.0 | 66.28 Neigh | 0.407 | 0.407 | 0.407 | 0.0 | 20.26 Comm | 0.09336 | 0.09336 | 0.09336 | 0.0 | 4.65 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.04 Other | | 0.1758 | | | 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 292 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287842 -1587.3162 -1587.3162 5689.4545 274.67884 -83.966515 16877.651 -1587.3162 0 1287900 -1587.4604 -1587.4604 -61.888794 -295.83404 477.73798 -367.57032 -1587.4604 0 1288000 -1587.4646 -1587.4646 -30.061145 -29.523391 -32.300043 -28.36 -1587.4646 0 1288100 -1587.4647 -1587.4647 -4.2558815 0.56089605 -2.9451475 -10.383393 -1587.4647 0 1288200 -1587.4647 -1587.4647 -0.096521194 0.054424884 -0.29614213 -0.047846337 -1587.4647 0 1288300 -1587.4647 -1587.4647 0.52812877 0.217798 0.80056172 0.5660266 -1587.4647 0 1288400 -1587.4647 -1587.4647 -0.10552819 0.19518703 -0.53989817 0.028126569 -1587.4647 0 1288500 -1587.4647 -1587.4647 -0.17498203 -0.20174729 -0.27695767 -0.04624114 -1587.4647 0 1288510 -1587.4647 -1587.4647 0.06511499 0.16997563 -0.16619509 0.19156443 -1587.4647 0 Loop time of 1.52395 on 1 procs for 668 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 = -1587.31622692 -1587.46471453 -1587.46471453 Force two-norm initial, final = 20.214 0.000426428 Force max component initial, final = 19.4183 0.000220385 Final line search alpha, max atom move = 1 0.000220385 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1221 | 1.1221 | 1.1221 | 0.0 | 73.63 Neigh | 0.25178 | 0.25178 | 0.25178 | 0.0 | 16.52 Comm | 0.046905 | 0.046905 | 0.046905 | 0.0 | 3.08 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.04 Other | | 0.1024 | | | 6.72 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 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 : 1288510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288510 -1586.2066 -1586.2066 5549.7447 -190.97005 117.937 16722.267 -1586.2066 0 1288600 -1586.3481 -1586.3481 -92.509359 -274.68088 -12.512588 9.6653918 -1586.3481 0 1288700 -1586.3494 -1586.3494 4.1355625 7.2435056 5.3904223 -0.22724035 -1586.3494 0 1288800 -1586.3494 -1586.3494 51.860679 80.228046 6.5285699 68.825421 -1586.3494 0 1288900 -1586.3494 -1586.3494 15.248722 12.290104 27.820805 5.6352562 -1586.3494 0 1289000 -1586.3494 -1586.3494 0.14358531 0.17633295 0.099646869 0.15477612 -1586.3494 0 1289002 -1586.3494 -1586.3494 0.11999555 -0.060923627 0.20650362 0.21440667 -1586.3494 0 Loop time of 2.12442 on 1 procs for 492 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 = -1586.20659541 -1586.3494317 -1586.3494317 Force two-norm initial, final = 20.0141 0.0004824 Force max component initial, final = 19.2501 0.000246805 Final line search alpha, max atom move = 1 0.000246805 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3975 | 1.3975 | 1.3975 | 0.0 | 65.78 Neigh | 0.52824 | 0.52824 | 0.52824 | 0.0 | 24.87 Comm | 0.044857 | 0.044857 | 0.044857 | 0.0 | 2.11 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.03 Other | | 0.1531 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 225 Dangerous builds = 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 : 1289002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289002 -1585.2073 -1585.2073 5122.7599 -519.83015 225.88181 15662.228 -1585.2073 0 1289100 -1585.3295 -1585.3295 -33.32798 -272.58399 72.165096 100.43496 -1585.3295 0 1289200 -1585.331 -1585.331 -35.082853 -23.191082 -11.178682 -70.878796 -1585.331 0 1289300 -1585.3311 -1585.3311 -20.351358 2.6326396 -91.531556 27.844842 -1585.3311 0 1289400 -1585.3311 -1585.3311 0.25879698 -3.6567633 12.489622 -8.0564677 -1585.3311 0 1289500 -1585.3311 -1585.3311 2.1785321 6.5153581 -1.8937932 1.9140315 -1585.3311 0 1289600 -1585.3311 -1585.3311 -0.23388188 -0.26431225 -0.88900409 0.45167072 -1585.3311 0 1289700 -1585.3311 -1585.3311 0.011205274 -0.020481635 0.028912238 0.025185221 -1585.3311 0 1289800 -1585.3311 -1585.3311 -3.9843115e-06 -7.5605644e-06 -2.0251405e-06 -2.3672296e-06 -1585.3311 0 1289900 -1585.3311 -1585.3311 1.1551291e-08 -1.1671983e-06 9.8721887e-07 2.1463331e-07 -1585.3311 0 1289994 -1585.3311 -1585.3311 -9.6527608e-08 -4.0372923e-07 -7.385431e-08 1.8800071e-07 -1585.3311 0 Loop time of 2.97554 on 1 procs for 992 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 = -1585.20734536 -1585.33113729 -1585.33113729 Force two-norm initial, final = 18.7395 5.21974e-10 Force max component initial, final = 18.0399 4.65314e-10 Final line search alpha, max atom move = 1 4.65314e-10 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1279 | 2.1279 | 2.1279 | 0.0 | 71.51 Neigh | 0.44206 | 0.44206 | 0.44206 | 0.0 | 14.86 Comm | 0.10148 | 0.10148 | 0.10148 | 0.0 | 3.41 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.04 Other | | 0.3028 | | | 10.17 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: 59519 ave 59519 max 59519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59519 Ave neighs/atom = 513.095 Neighbor list builds = 235 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289994 -1585.6052 -1585.6052 -1225.0099 -285.83634 404.07566 -3793.2689 -1585.6052 0 1290000 -1585.6113 -1585.6113 -350.62239 -931.4148 -83.430579 -37.021778 -1585.6113 0 1290100 -1585.6141 -1585.6141 -16.248507 -229.85379 63.869831 117.23844 -1585.6141 0 1290200 -1585.6141 -1585.6141 -0.25306696 -4.3693305 0.72051743 2.8896121 -1585.6141 0 1290300 -1585.6141 -1585.6141 0.65836834 0.41774578 0.93858405 0.6187752 -1585.6141 0 1290385 -1585.6141 -1585.6141 0.032210664 -0.039117538 -0.080804528 0.21655406 -1585.6141 0 Loop time of 1.0634 on 1 procs for 391 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 = -1585.60523648 -1585.61409097 -1585.61409097 Force two-norm initial, final = 4.57452 0.000286478 Force max component initial, final = 4.37149 0.000249566 Final line search alpha, max atom move = 1 0.000249566 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70271 | 0.70271 | 0.70271 | 0.0 | 66.08 Neigh | 0.21251 | 0.21251 | 0.21251 | 0.0 | 19.98 Comm | 0.06305 | 0.06305 | 0.06305 | 0.0 | 5.93 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.04 Other | | 0.08455 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59527 ave 59527 max 59527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59527 Ave neighs/atom = 513.164 Neighbor list builds = 130 Dangerous builds = 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 : 1290385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290385 -1584.6231 -1584.6231 4544.2911 -677.106 346.1925 13963.787 -1584.6231 0 1290400 -1584.704 -1584.704 -2179.1443 3391.3094 -5784.76 -4143.9825 -1584.704 0 1290500 -1584.7201 -1584.7201 -86.929041 70.340756 -146.57571 -184.55217 -1584.7201 0 1290600 -1584.7207 -1584.7207 -14.756918 -5.1063688 -24.738138 -14.426248 -1584.7207 0 1290700 -1584.7207 -1584.7207 -1.9487472 -0.82232214 -3.1963557 -1.8275638 -1584.7207 0 1290800 -1584.7207 -1584.7207 -1.5196188 27.460112 -19.63326 -12.385709 -1584.7207 0 1290900 -1584.7207 -1584.7207 0.22700243 0.066819813 0.15379657 0.4603909 -1584.7207 0 1291000 -1584.7207 -1584.7207 -0.031271571 0.0010386129 -0.050140493 -0.044712834 -1584.7207 0 1291100 -1584.7207 -1584.7207 0.0041052105 7.6706251e-05 0.0013633605 0.010875565 -1584.7207 0 1291200 -1584.7207 -1584.7207 -0.0017104567 -0.0018247382 -0.0015103448 -0.0017962872 -1584.7207 0 1291300 -1584.7207 -1584.7207 1.211623e-05 8.0249717e-05 4.045545e-05 -8.4356476e-05 -1584.7207 0 1291400 -1584.7207 -1584.7207 -3.3715698e-08 -9.5743663e-08 -3.0688335e-07 3.0147992e-07 -1584.7207 0 1291461 -1584.7207 -1584.7207 -2.1943777e-08 -1.9354869e-08 -8.4997462e-08 3.8521001e-08 -1584.7207 0 Loop time of 2.47884 on 1 procs for 1076 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 = -1584.62308692 -1584.72074396 -1584.72074396 Force two-norm initial, final = 16.7065 1.47691e-10 Force max component initial, final = 16.0899 9.7982e-11 Final line search alpha, max atom move = 1 9.7982e-11 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8271 | 1.8271 | 1.8271 | 0.0 | 73.71 Neigh | 0.33613 | 0.33613 | 0.33613 | 0.0 | 13.56 Comm | 0.10024 | 0.10024 | 0.10024 | 0.0 | 4.04 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.01 Modify | 0.0013011 | 0.0013011 | 0.0013011 | 0.0 | 0.05 Other | | 0.2138 | | | 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: 59503 ave 59503 max 59503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59503 Ave neighs/atom = 512.957 Neighbor list builds = 234 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 : 1291461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291461 -1583.883 -1583.883 3815.2167 -841.59564 338.18012 11949.066 -1583.883 0 1291500 -1583.9511 -1583.9511 149.38992 464.80379 679.61629 -696.25033 -1583.9511 0 1291600 -1583.9559 -1583.9559 -42.299208 -104.95062 19.283403 -41.230409 -1583.9559 0 1291700 -1583.956 -1583.956 -4.9852734 -4.6220375 -5.2160881 -5.1176946 -1583.956 0 1291800 -1583.9561 -1583.9561 -5.1117084 12.502368 -12.167129 -15.670364 -1583.9561 0 1291900 -1583.9561 -1583.9561 -7.0183249 -12.316805 -3.5141204 -5.2240493 -1583.9561 0 1292000 -1583.9561 -1583.9561 0.67865947 0.4309996 1.4462431 0.15873566 -1583.9561 0 1292100 -1583.9561 -1583.9561 0.012704931 0.039335597 0.011484486 -0.012705288 -1583.9561 0 1292130 -1583.9561 -1583.9561 -0.00062289155 0.00065997546 -0.00045110017 -0.00207755 -1583.9561 0 Loop time of 1.80465 on 1 procs for 669 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 = -1583.88295754 -1583.95606215 -1583.95606215 Force two-norm initial, final = 14.3208 2.60982e-06 Force max component initial, final = 13.7752 2.39502e-06 Final line search alpha, max atom move = 1 2.39502e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2152 | 1.2152 | 1.2152 | 0.0 | 67.34 Neigh | 0.38185 | 0.38185 | 0.38185 | 0.0 | 21.16 Comm | 0.064032 | 0.064032 | 0.064032 | 0.0 | 3.55 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.05 Other | | 0.1424 | | | 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: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 265 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292130 -1583.2696 -1583.2696 3127.0692 -830.11636 252.21128 9959.1128 -1583.2696 0 1292200 -1583.3196 -1583.3196 144.42901 -195.22807 848.40867 -219.89356 -1583.3196 0 1292300 -1583.3211 -1583.3211 -15.574735 -35.864462 -6.9735594 -3.8861851 -1583.3211 0 1292400 -1583.3211 -1583.3211 -12.986463 -12.048529 -10.36524 -16.545619 -1583.3211 0 1292500 -1583.3211 -1583.3211 -0.79532811 -0.38974714 -0.6924094 -1.3038278 -1583.3211 0 1292600 -1583.3211 -1583.3211 -0.7407747 -3.9160202 2.6845699 -0.99087376 -1583.3211 0 1292700 -1583.3211 -1583.3211 0.21993428 0.14200989 -0.22670623 0.7444992 -1583.3211 0 1292800 -1583.3211 -1583.3211 0.082177332 -0.27324018 0.33383701 0.18593517 -1583.3211 0 1292900 -1583.3211 -1583.3211 0.020973537 0.02076049 0.0048170007 0.037343121 -1583.3211 0 1293000 -1583.3211 -1583.3211 -2.1866219e-05 1.8832073e-05 -0.0020655823 0.0019811516 -1583.3211 0 1293100 -1583.3211 -1583.3211 7.2964872e-05 9.9296126e-05 2.0309891e-05 9.9288598e-05 -1583.3211 0 1293159 -1583.3211 -1583.3211 5.0056041e-07 5.282311e-07 -1.105372e-06 2.0788221e-06 -1583.3211 0 Loop time of 2.55477 on 1 procs for 1029 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 = -1583.26958482 -1583.32112796 -1583.32112796 Force two-norm initial, final = 11.9444 3.06874e-09 Force max component initial, final = 11.486 2.39753e-09 Final line search alpha, max atom move = 1 2.39753e-09 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7822 | 1.7822 | 1.7822 | 0.0 | 69.76 Neigh | 0.46714 | 0.46714 | 0.46714 | 0.0 | 18.28 Comm | 0.10549 | 0.10549 | 0.10549 | 0.0 | 4.13 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.01 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.04 Other | | 0.1986 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 216 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293159 -1582.7803 -1582.7803 2491.9667 -728.4598 227.29319 7977.0668 -1582.7803 0 1293200 -1582.8119 -1582.8119 -148.3053 -204.54569 -138.55574 -101.81445 -1582.8119 0 1293300 -1582.8136 -1582.8136 -161.87387 -121.36175 -347.41163 -16.848218 -1582.8136 0 1293400 -1582.8137 -1582.8137 -6.0064744 -7.4146212 -15.367585 4.7627826 -1582.8137 0 1293500 -1582.8137 -1582.8137 -0.31690515 -0.86093158 0.30152593 -0.3913098 -1582.8137 0 1293600 -1582.8137 -1582.8137 -2.162971 -1.7998791 -1.8123823 -2.8766516 -1582.8137 0 1293700 -1582.8137 -1582.8137 1.2584079 1.8885938 1.4023798 0.48425019 -1582.8137 0 1293800 -1582.8137 -1582.8137 0.83429056 -0.088999157 0.99441332 1.5974575 -1582.8137 0 1293900 -1582.8137 -1582.8137 0.045967989 0.060522393 0.027455585 0.049925989 -1582.8137 0 1294000 -1582.8137 -1582.8137 -0.015097833 0.025286481 0.067569473 -0.13814945 -1582.8137 0 1294100 -1582.8137 -1582.8137 -2.2018136e-06 6.036047e-05 3.7983892e-05 -0.0001049498 -1582.8137 0 1294200 -1582.8137 -1582.8137 -1.6480255e-07 1.0167427e-07 2.1818714e-06 -2.7779533e-06 -1582.8137 0 1294280 -1582.8137 -1582.8137 7.9642921e-08 3.6890948e-07 2.009391e-07 -3.3091982e-07 -1582.8137 0 Loop time of 2.88392 on 1 procs for 1121 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 = -1582.78030239 -1582.8137441 -1582.8137441 Force two-norm initial, final = 9.5729 6.50775e-10 Force max component initial, final = 9.20347 4.25767e-10 Final line search alpha, max atom move = 1 4.25767e-10 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9157 | 1.9157 | 1.9157 | 0.0 | 66.43 Neigh | 0.5025 | 0.5025 | 0.5025 | 0.0 | 17.42 Comm | 0.196 | 0.196 | 0.196 | 0.0 | 6.80 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0012238 | 0.0012238 | 0.0012238 | 0.0 | 0.04 Other | | 0.2682 | | | 9.30 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: 59412 ave 59412 max 59412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59412 Ave neighs/atom = 512.172 Neighbor list builds = 224 Dangerous builds = 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 : 1294280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294280 -1582.4102 -1582.4102 1901.5295 -561.59391 200.00526 6066.1771 -1582.4102 0 1294300 -1582.4273 -1582.4273 -104.00079 68.651452 -297.04998 -83.603825 -1582.4273 0 1294400 -1582.4296 -1582.4296 -27.59468 107.21271 -82.101885 -107.89487 -1582.4296 0 1294500 -1582.4297 -1582.4297 -0.15294765 12.432294 -24.476842 11.585705 -1582.4297 0 1294600 -1582.4297 -1582.4297 1.0974293 -3.8504188 3.0210613 4.1216453 -1582.4297 0 1294700 -1582.4297 -1582.4297 0.13295822 2.2937656 -0.13967959 -1.7552114 -1582.4297 0 1294800 -1582.4297 -1582.4297 -0.022856098 -0.069240395 0.02411974 -0.023447639 -1582.4297 0 1294900 -1582.4297 -1582.4297 -0.003448895 -0.0033638436 -0.0043098899 -0.0026729515 -1582.4297 0 1295000 -1582.4297 -1582.4297 -3.538476e-06 -3.4515978e-06 -2.9981014e-06 -4.1657287e-06 -1582.4297 0 1295062 -1582.4297 -1582.4297 2.4697912e-08 -1.2309064e-10 8.9655945e-09 6.5251233e-08 -1582.4297 0 Loop time of 1.99705 on 1 procs for 782 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 = -1582.41017712 -1582.42966855 -1582.42966855 Force two-norm initial, final = 7.27833 1.65236e-10 Force max component initial, final = 7.00089 7.53057e-11 Final line search alpha, max atom move = 1 7.53057e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5107 | 1.5107 | 1.5107 | 0.0 | 75.65 Neigh | 0.2237 | 0.2237 | 0.2237 | 0.0 | 11.20 Comm | 0.069818 | 0.069818 | 0.069818 | 0.0 | 3.50 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.04 Other | | 0.1917 | | | 9.60 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 1295062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295062 -1582.1552 -1582.1552 1291.3544 -426.6264 123.78901 4176.9006 -1582.1552 0 1295100 -1582.1641 -1582.1641 20.378734 31.862217 -45.763317 75.037301 -1582.1641 0 1295200 -1582.1646 -1582.1646 -189.17721 31.149259 -353.0375 -245.64339 -1582.1646 0 1295300 -1582.1646 -1582.1646 13.5018 16.849573 1.6700891 21.985738 -1582.1646 0 1295400 -1582.1646 -1582.1646 -0.90529401 -0.66166653 -2.5534092 0.49919364 -1582.1646 0 1295500 -1582.1646 -1582.1646 -0.08388788 -0.1573936 -0.030241522 -0.064028517 -1582.1646 0 1295528 -1582.1646 -1582.1646 0.28480697 0.21047874 0.37530686 0.2686353 -1582.1646 0 Loop time of 1.50061 on 1 procs for 466 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 = -1582.15523858 -1582.1645968 -1582.1645968 Force two-norm initial, final = 5.01407 0.000902007 Force max component initial, final = 4.82163 0.000433301 Final line search alpha, max atom move = 1 0.000433301 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0699 | 1.0699 | 1.0699 | 0.0 | 71.30 Neigh | 0.25162 | 0.25162 | 0.25162 | 0.0 | 16.77 Comm | 0.051308 | 0.051308 | 0.051308 | 0.0 | 3.42 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.04 Other | | 0.1271 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 150 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295528 -1582.0119 -1582.0119 739.48194 -194.58319 59.07236 2353.9567 -1582.0119 0 1295600 -1582.0148 -1582.0148 1.8820254 -37.167172 -2.0520158 44.865264 -1582.0148 0 1295700 -1582.0149 -1582.0149 -1.1272413 -12.930571 -2.6867649 12.235612 -1582.0149 0 1295800 -1582.0149 -1582.0149 -2.7390487 3.2497718 -13.202683 1.7357647 -1582.0149 0 1295900 -1582.0149 -1582.0149 -0.96220063 -3.905541 -1.3379804 2.3569194 -1582.0149 0 1296000 -1582.0149 -1582.0149 -0.055245287 0.031370237 -0.21482887 0.017722774 -1582.0149 0 1296100 -1582.0149 -1582.0149 -0.00079691958 -0.0068676027 0.00012695281 0.0043498912 -1582.0149 0 1296200 -1582.0149 -1582.0149 -0.0010246295 0.00025795464 -0.0061321216 0.0028002786 -1582.0149 0 1296300 -1582.0149 -1582.0149 3.5721683e-07 -4.8818059e-07 -8.3761254e-07 2.3974436e-06 -1582.0149 0 1296400 -1582.0149 -1582.0149 2.6495253e-08 1.2416219e-08 3.3270236e-08 3.3799305e-08 -1582.0149 0 1296409 -1582.0149 -1582.0149 -8.7190086e-08 -4.9567388e-08 -1.4919362e-07 -6.2809247e-08 -1582.0149 0 Loop time of 2.03078 on 1 procs for 881 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 = -1582.01185198 -1582.01485566 -1582.01485566 Force two-norm initial, final = 2.81961 2.00869e-10 Force max component initial, final = 2.71774 1.72265e-10 Final line search alpha, max atom move = 1 1.72265e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5309 | 1.5309 | 1.5309 | 0.0 | 75.38 Neigh | 0.20187 | 0.20187 | 0.20187 | 0.0 | 9.94 Comm | 0.058656 | 0.058656 | 0.058656 | 0.0 | 2.89 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.05 Other | | 0.2382 | | | 11.73 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: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 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 : 1296409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296409 -1581.9795 -1581.9795 182.77011 -37.163493 29.400448 556.07337 -1581.9795 0 1296500 -1581.9796 -1581.9796 -1.6916948 -1.6397782 1.6175895 -5.0528957 -1581.9796 0 1296600 -1581.9797 -1581.9797 1.0155196 1.4516886 1.4812063 0.11366395 -1581.9797 0 1296700 -1581.9797 -1581.9797 0.98609938 0.077903134 2.0892205 0.79117449 -1581.9797 0 1296800 -1581.9797 -1581.9797 -0.10447737 -0.10349954 0.070647429 -0.28057999 -1581.9797 0 1296900 -1581.9797 -1581.9797 -0.0046679564 -0.0091030563 -0.029879058 0.024978245 -1581.9797 0 1297000 -1581.9797 -1581.9797 -0.00061585247 -0.00062749542 -0.00036123744 -0.00085882456 -1581.9797 0 1297100 -1581.9797 -1581.9797 -2.5554062e-06 -3.2318349e-07 -7.3535148e-06 1.0479563e-08 -1581.9797 0 1297200 -1581.9797 -1581.9797 6.4603362e-07 3.8192918e-07 1.0164896e-06 5.3968206e-07 -1581.9797 0 1297293 -1581.9797 -1581.9797 1.0158653e-08 2.1498274e-07 2.8201163e-08 -2.1270795e-07 -1581.9797 0 Loop time of 1.88323 on 1 procs for 884 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 = -1581.97947978 -1581.97965209 -1581.97965209 Force two-norm initial, final = 0.666326 3.91755e-10 Force max component initial, final = 0.642071 2.48236e-10 Final line search alpha, max atom move = 1 2.48236e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5209 | 1.5209 | 1.5209 | 0.0 | 80.76 Neigh | 0.09808 | 0.09808 | 0.09808 | 0.0 | 5.21 Comm | 0.067725 | 0.067725 | 0.067725 | 0.0 | 3.60 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.05 Other | | 0.1954 | | | 10.38 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 1297293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297293 -1582.0569 -1582.0569 -334.18947 134.84622 14.288518 -1151.7031 -1582.0569 0 1297300 -1582.0575 -1582.0575 -5.1147603 32.91638 -95.698466 47.437805 -1582.0575 0 1297400 -1582.0577 -1582.0577 27.662108 2.3869125 64.011772 16.58764 -1582.0577 0 1297500 -1582.0577 -1582.0577 -2.1449457 -0.55472643 -6.5131717 0.63306115 -1582.0577 0 1297600 -1582.0577 -1582.0577 0.58317887 2.4200687 -0.85583094 0.18529887 -1582.0577 0 1297700 -1582.0577 -1582.0577 0.22421229 0.071421334 0.9227105 -0.32149497 -1582.0577 0 1297768 -1582.0577 -1582.0577 0.013345648 0.013025284 0.011724217 0.015287443 -1582.0577 0 Loop time of 0.887225 on 1 procs for 475 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 = -1582.05694189 -1582.05770723 -1582.05770723 Force two-norm initial, final = 1.38551 3.44083e-05 Force max component initial, final = 1.32985 1.76521e-05 Final line search alpha, max atom move = 1 1.76521e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60075 | 0.60075 | 0.60075 | 0.0 | 67.71 Neigh | 0.1764 | 0.1764 | 0.1764 | 0.0 | 19.88 Comm | 0.03545 | 0.03545 | 0.03545 | 0.0 | 4.00 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.05 Other | | 0.07402 | | | 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: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 Neighbor list builds = 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 : 1297768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297768 -1582.2449 -1582.2449 -850.19927 346.58312 -46.978322 -2850.2026 -1582.2449 0 1297800 -1582.2493 -1582.2493 46.236551 112.27512 75.048162 -48.613629 -1582.2493 0 1297900 -1582.2496 -1582.2496 13.848339 3.1759359 -14.534929 52.90401 -1582.2496 0 1298000 -1582.2496 -1582.2496 0.60996868 -5.2657072 6.0733785 1.0222347 -1582.2496 0 1298100 -1582.2496 -1582.2496 -0.1212999 -0.6354859 -0.11413524 0.38572143 -1582.2496 0 1298200 -1582.2496 -1582.2496 -0.83732533 -2.4772476 -0.22693815 0.19220974 -1582.2496 0 1298300 -1582.2496 -1582.2496 -0.039287765 0.12739719 -0.34970034 0.10443986 -1582.2496 0 1298400 -1582.2496 -1582.2496 0.18132712 0.26268697 0.25506869 0.0262257 -1582.2496 0 1298500 -1582.2496 -1582.2496 -0.0099820532 -0.014110704 -0.022094211 0.0062587553 -1582.2496 0 1298600 -1582.2496 -1582.2496 -0.00081997147 0.0024547044 -0.0022436926 -0.0026709262 -1582.2496 0 1298647 -1582.2496 -1582.2496 4.3863907e-06 2.9043439e-05 -2.5874328e-05 9.9900614e-06 -1582.2496 0 Loop time of 1.56238 on 1 procs for 879 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 = -1582.24491161 -1582.24960849 -1582.24960849 Force two-norm initial, final = 3.42768 1.93261e-07 Force max component initial, final = 3.29092 5.28442e-08 Final line search alpha, max atom move = 1 5.28442e-08 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.178 | 1.178 | 1.178 | 0.0 | 75.40 Neigh | 0.17993 | 0.17993 | 0.17993 | 0.0 | 11.52 Comm | 0.059363 | 0.059363 | 0.059363 | 0.0 | 3.80 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.02 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.06 Other | | 0.1439 | | | 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: 59437 ave 59437 max 59437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59437 Ave neighs/atom = 512.388 Neighbor list builds = 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 : 1298647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298647 -1582.546 -1582.546 -1414.8801 410.38341 -132.20873 -4522.815 -1582.546 0 1298700 -1582.5575 -1582.5575 -9.7744682 75.027676 185.50563 -289.85671 -1582.5575 0 1298800 -1582.558 -1582.558 -2.5933823 -1.7011053 -1.5824361 -4.4966054 -1582.558 0 1298900 -1582.5581 -1582.5581 0.82923852 2.0340419 -7.2021166 7.6557902 -1582.5581 0 1299000 -1582.5581 -1582.5581 0.97382572 -0.16276663 1.9825039 1.1017399 -1582.5581 0 1299100 -1582.5581 -1582.5581 -0.14427527 -0.10523049 0.028279182 -0.35587452 -1582.5581 0 1299200 -1582.5581 -1582.5581 -9.9583965e-05 -0.00025300269 -5.2737029e-05 6.9878259e-06 -1582.5581 0 1299300 -1582.5581 -1582.5581 -2.7339015e-05 -8.3219502e-06 -9.5599145e-05 2.1904051e-05 -1582.5581 0 1299324 -1582.5581 -1582.5581 -7.344687e-06 1.2684935e-05 -1.7263858e-05 -1.7455138e-05 -1582.5581 0 Loop time of 1.22593 on 1 procs for 677 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 = -1582.5460452 -1582.55805559 -1582.55805559 Force two-norm initial, final = 5.42331 3.21095e-08 Force max component initial, final = 5.22156 2.01518e-08 Final line search alpha, max atom move = 1 2.01518e-08 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8876 | 0.8876 | 0.8876 | 0.0 | 72.40 Neigh | 0.18675 | 0.18675 | 0.18675 | 0.0 | 15.23 Comm | 0.046836 | 0.046836 | 0.046836 | 0.0 | 3.82 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.06 Other | | 0.1039 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1299324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299324 -1582.964 -1582.964 -1952.4933 493.22748 -206.2575 -6144.4499 -1582.964 0 1299400 -1582.9862 -1582.9862 71.623726 82.653492 -259.93756 392.15525 -1582.9862 0 1299500 -1582.9866 -1582.9866 -4.2116855 3.1609708 -17.957987 2.1619596 -1582.9866 0 1299600 -1582.9866 -1582.9866 22.950551 -30.842752 59.165322 40.529083 -1582.9866 0 1299700 -1582.9866 -1582.9866 0.0037268564 -0.028282954 0.20348474 -0.16402121 -1582.9866 0 1299800 -1582.9866 -1582.9866 0.15920924 0.19589395 0.13808039 0.14365339 -1582.9866 0 1299900 -1582.9866 -1582.9866 0.059823737 0.063156827 -0.054424539 0.17073892 -1582.9866 0 1300000 -1582.9866 -1582.9866 0.038331089 0.036193366 0.0030310403 0.07576886 -1582.9866 0 1300100 -1582.9866 -1582.9866 -0.001330896 0.021080166 -0.022158236 -0.0029146176 -1582.9866 0 1300200 -1582.9866 -1582.9866 -8.7099565e-06 4.9114482e-05 -6.2633255e-05 -1.2611097e-05 -1582.9866 0 1300281 -1582.9866 -1582.9866 1.2985831e-06 -4.125301e-07 2.5232331e-06 1.7850464e-06 -1582.9866 0 Loop time of 1.69672 on 1 procs for 957 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 = -1582.96400883 -1582.98664293 -1582.98664293 Force two-norm initial, final = 7.36356 3.69409e-09 Force max component initial, final = 7.09239 2.91182e-09 Final line search alpha, max atom move = 1 2.91182e-09 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2568 | 1.2568 | 1.2568 | 0.0 | 74.07 Neigh | 0.22289 | 0.22289 | 0.22289 | 0.0 | 13.14 Comm | 0.064594 | 0.064594 | 0.064594 | 0.0 | 3.81 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.06 Other | | 0.1512 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 Neighbor list builds = 210 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 : 1300281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300281 -1583.503 -1583.503 -2440.7443 613.33208 -219.84477 -7715.7201 -1583.503 0 1300300 -1583.5338 -1583.5338 -93.381192 -318.9745 -228.7114 267.54233 -1583.5338 0 1300400 -1583.5394 -1583.5394 -30.709142 29.825838 -169.54417 47.590912 -1583.5394 0 1300500 -1583.5395 -1583.5395 1.1074467 1.9603928 0.29420156 1.0677458 -1583.5395 0 1300600 -1583.5395 -1583.5395 -2.3899489 -2.7339562 -3.529374 -0.90651647 -1583.5395 0 1300700 -1583.5395 -1583.5395 -0.62797765 -2.177045 -1.0487171 1.3418291 -1583.5395 0 1300800 -1583.5395 -1583.5395 1.3741443 1.9801795 1.80377 0.33848336 -1583.5395 0 1300838 -1583.5395 -1583.5395 -0.087204497 -0.60480935 0.099809266 0.24338659 -1583.5395 0 Loop time of 1.15571 on 1 procs for 557 steps with 116 atoms 95.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1583.50302098 -1583.53948752 -1583.53948752 Force two-norm initial, final = 9.24621 0.000848822 Force max component initial, final = 8.90375 0.000697683 Final line search alpha, max atom move = 1 0.000697683 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77973 | 0.77973 | 0.77973 | 0.0 | 67.47 Neigh | 0.23724 | 0.23724 | 0.23724 | 0.0 | 20.53 Comm | 0.045576 | 0.045576 | 0.045576 | 0.0 | 3.94 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.05 Other | | 0.09246 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59445 ave 59445 max 59445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59445 Ave neighs/atom = 512.457 Neighbor list builds = 224 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300838 -1584.1673 -1584.1673 -2954.1983 651.37272 -286.00848 -9227.959 -1584.1673 0 1300900 -1584.2189 -1584.2189 -8.7506153 34.939117 -28.238499 -32.952465 -1584.2189 0 1301000 -1584.2207 -1584.2207 -4.6693026 53.522777 -57.105752 -10.424934 -1584.2207 0 1301100 -1584.2208 -1584.2208 12.654662 26.732902 -12.912216 24.143301 -1584.2208 0 1301200 -1584.2208 -1584.2208 -0.92098524 1.4050248 -2.7857216 -1.382259 -1584.2208 0 1301300 -1584.2208 -1584.2208 0.36781593 0.79866624 0.70776257 -0.40298101 -1584.2208 0 1301400 -1584.2208 -1584.2208 -0.41521998 -0.30632986 -1.0409196 0.10158948 -1584.2208 0 1301500 -1584.2208 -1584.2208 0.03124796 0.04766219 0.022858369 0.023223322 -1584.2208 0 1301600 -1584.2208 -1584.2208 0.010027258 0.015044265 0.011658234 0.0033792746 -1584.2208 0 1301700 -1584.2208 -1584.2208 1.2433669e-05 0.00023473028 -6.2750949e-05 -0.00013467833 -1584.2208 0 1301722 -1584.2208 -1584.2208 2.0479337e-06 -3.8754668e-06 9.7107076e-06 3.0856027e-07 -1584.2208 0 Loop time of 1.61337 on 1 procs for 884 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 = -1584.16731301 -1584.22075911 -1584.22075911 Force two-norm initial, final = 11.0552 1.42079e-08 Force max component initial, final = 10.6454 1.11983e-08 Final line search alpha, max atom move = 1 1.11983e-08 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1195 | 1.1195 | 1.1195 | 0.0 | 69.39 Neigh | 0.26828 | 0.26828 | 0.26828 | 0.0 | 16.63 Comm | 0.062437 | 0.062437 | 0.062437 | 0.0 | 3.87 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.06 Other | | 0.162 | | | 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: 59453 ave 59453 max 59453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59453 Ave neighs/atom = 512.526 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 : 1301722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301722 -1584.9595 -1584.9595 -3426.3201 631.43564 -300.70207 -10609.694 -1584.9595 0 1301800 -1585.0307 -1585.0307 -284.91336 -404.05783 -409.17536 -41.5069 -1585.0307 0 1301900 -1585.032 -1585.032 -7.2435937 -58.682836 -22.314127 59.266182 -1585.032 0 1302000 -1585.032 -1585.032 -1.9699867 1.1800709 -2.6411085 -4.4489225 -1585.032 0 1302100 -1585.032 -1585.032 -0.0071698556 0.17761113 -0.18644517 -0.012675526 -1585.032 0 1302200 -1585.032 -1585.032 -0.023552783 -0.059645589 0.16151403 -0.17252679 -1585.032 0 1302217 -1585.032 -1585.032 0.047614276 0.3072372 0.10428912 -0.26868349 -1585.032 0 Loop time of 0.988627 on 1 procs for 495 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1584.95949694 -1585.03201431 -1585.03201431 Force two-norm initial, final = 12.7066 0.000489412 Force max component initial, final = 12.2345 0.000354106 Final line search alpha, max atom move = 1 0.000354106 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61856 | 0.61856 | 0.61856 | 0.0 | 62.57 Neigh | 0.25061 | 0.25061 | 0.25061 | 0.0 | 25.35 Comm | 0.042042 | 0.042042 | 0.042042 | 0.0 | 4.25 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.05 Other | | 0.07676 | | | 7.76 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: 59509 ave 59509 max 59509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59509 Ave neighs/atom = 513.009 Neighbor list builds = 240 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302217 -1585.8757 -1585.8757 -3888.1998 546.44603 -283.1899 -11927.856 -1585.8757 0 1302300 -1585.9676 -1585.9676 -725.98083 -402.22457 -168.76108 -1606.9568 -1585.9676 0 1302400 -1585.9687 -1585.9687 -29.395342 -63.972385 -30.292265 6.0786245 -1585.9687 0 1302500 -1585.9687 -1585.9687 1.5843431 -4.6328898 6.4591452 2.9267738 -1585.9687 0 1302600 -1585.9687 -1585.9687 4.1989546 7.5076544 1.5385043 3.5507049 -1585.9687 0 1302700 -1585.9687 -1585.9687 -1.916401 1.49781 -7.4377671 0.1907541 -1585.9687 0 1302800 -1585.9687 -1585.9687 -0.063374314 -0.32328251 0.019147017 0.11401255 -1585.9687 0 1302900 -1585.9687 -1585.9687 -0.047468903 -0.011979005 0.089471838 -0.21989954 -1585.9687 0 1302943 -1585.9687 -1585.9687 -0.066053715 -0.090590754 -0.051433327 -0.056137064 -1585.9687 0 Loop time of 1.91637 on 1 procs for 726 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 = -1585.87566036 -1585.96871152 -1585.96871152 Force two-norm initial, final = 14.272 0.000138232 Force max component initial, final = 13.7483 0.000104355 Final line search alpha, max atom move = 1 0.000104355 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2829 | 1.2829 | 1.2829 | 0.0 | 66.95 Neigh | 0.32327 | 0.32327 | 0.32327 | 0.0 | 16.87 Comm | 0.10796 | 0.10796 | 0.10796 | 0.0 | 5.63 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.04 Other | | 0.2013 | | | 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: 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 = 250 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 : 1302943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302943 -1586.9011 -1586.9011 -4218.979 382.56532 -246.8302 -12792.672 -1586.9011 0 1303000 -1587.0076 -1587.0076 -350.73242 -380.40163 -838.35095 166.55531 -1587.0076 0 1303100 -1587.0107 -1587.0107 -16.206584 -18.009642 -11.948072 -18.662038 -1587.0107 0 1303200 -1587.0107 -1587.0107 -71.667756 -17.707418 -166.18663 -31.109224 -1587.0107 0 1303300 -1587.0107 -1587.0107 0.67800405 1.0362484 1.1795747 -0.18181101 -1587.0107 0 1303400 -1587.0107 -1587.0107 1.2072889 0.95474519 3.7658148 -1.0986934 -1587.0107 0 1303500 -1587.0107 -1587.0107 0.13151496 0.30661932 0.30432072 -0.21639517 -1587.0107 0 1303600 -1587.0107 -1587.0107 0.074698817 0.16016731 0.14861273 -0.08468359 -1587.0107 0 1303683 -1587.0107 -1587.0107 -0.025002961 0.018570924 -0.096961942 0.0033821334 -1587.0107 0 Loop time of 1.44049 on 1 procs for 740 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 = -1586.90114731 -1587.01073806 -1587.01073806 Force two-norm initial, final = 15.3076 0.000114187 Force max component initial, final = 14.7376 0.000111651 Final line search alpha, max atom move = 1 0.000111651 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0008 | 1.0008 | 1.0008 | 0.0 | 69.48 Neigh | 0.25222 | 0.25222 | 0.25222 | 0.0 | 17.51 Comm | 0.070499 | 0.070499 | 0.070499 | 0.0 | 4.89 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.06 Other | | 0.116 | | | 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: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 232 Dangerous builds = 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 : 1303683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303683 -1587.9957 -1587.9957 -4368.3945 139.37007 -102.73047 -13141.823 -1587.9957 0 1303700 -1588.095 -1588.095 -679.23462 -1924.1605 1279.1487 -1392.6921 -1588.095 0 1303800 -1588.1136 -1588.1136 -473.93417 -502.86926 -199.81552 -719.11773 -1588.1136 0 1303900 -1588.1139 -1588.1139 -0.63050006 -1.7125017 -2.0464594 1.8674609 -1588.1139 0 1304000 -1588.1139 -1588.1139 2.1707339 -7.3782625 8.7764223 5.1140418 -1588.1139 0 1304100 -1588.1139 -1588.1139 -0.10089489 -2.5197898 -1.0775121 3.2946173 -1588.1139 0 1304164 -1588.1139 -1588.1139 -0.27716133 -0.21126603 -0.56187776 -0.058340201 -1588.1139 0 Loop time of 1.15045 on 1 procs for 481 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 = -1587.99566352 -1588.11393181 -1588.11393181 Force two-norm initial, final = 15.7267 0.000855404 Force max component initial, final = 15.1318 0.00064665 Final line search alpha, max atom move = 1 0.00064665 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83223 | 0.83223 | 0.83223 | 0.0 | 72.34 Neigh | 0.1943 | 0.1943 | 0.1943 | 0.0 | 16.89 Comm | 0.036488 | 0.036488 | 0.036488 | 0.0 | 3.17 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.04 Other | | 0.08679 | | | 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: 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 = 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 : 1304164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304164 -1589.089 -1589.089 -4317.5069 -289.98122 37.988156 -12700.528 -1589.089 0 1304200 -1589.195 -1589.195 130.38314 392.20369 20.190334 -21.244593 -1589.195 0 1304300 -1589.2002 -1589.2002 -34.816431 -29.125685 -32.920507 -42.403101 -1589.2002 0 1304400 -1589.2004 -1589.2004 -4.311365 -4.7233237 -4.772424 -3.4383473 -1589.2004 0 1304500 -1589.2004 -1589.2004 1.4794469 1.5694919 1.7050214 1.1638275 -1589.2004 0 1304600 -1589.2004 -1589.2004 1.8635653 3.4079468 0.97432006 1.208429 -1589.2004 0 1304700 -1589.2004 -1589.2004 -0.2143824 -0.362775 0.0099267738 -0.29029896 -1589.2004 0 1304800 -1589.2004 -1589.2004 -0.38941612 -0.25136886 -0.07808231 -0.83879718 -1589.2004 0 1304900 -1589.2004 -1589.2004 0.0011575789 -0.0053191004 0.0042813086 0.0045105284 -1589.2004 0 1305000 -1589.2004 -1589.2004 1.1123894e-06 9.7759578e-06 -1.0230507e-05 3.7917177e-06 -1589.2004 0 1305100 -1589.2004 -1589.2004 3.4260871e-07 1.0782415e-06 -2.3739243e-07 1.8697708e-07 -1589.2004 0 1305116 -1589.2004 -1589.2004 -3.4144386e-08 -1.397286e-07 -7.568968e-08 1.1298512e-07 -1589.2004 0 Loop time of 3.08432 on 1 procs for 952 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 = -1589.08902185 -1589.20043609 -1589.20043609 Force two-norm initial, final = 15.2066 2.82498e-10 Force max component initial, final = 14.6159 1.607e-10 Final line search alpha, max atom move = 1 1.607e-10 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0256 | 2.0256 | 2.0256 | 0.0 | 65.67 Neigh | 0.64071 | 0.64071 | 0.64071 | 0.0 | 20.77 Comm | 0.14676 | 0.14676 | 0.14676 | 0.0 | 4.76 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.03 Other | | 0.2699 | | | 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: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 264 Dangerous builds = 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 : 1305116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305116 -1590.0657 -1590.0657 -3829.0156 -821.21494 381.88297 -11047.715 -1590.0657 0 1305200 -1590.1476 -1590.1476 74.605311 159.78834 34.618663 29.408928 -1590.1476 0 1305300 -1590.1493 -1590.1493 -39.52625 -51.886464 -63.817195 -2.8750919 -1590.1493 0 1305400 -1590.1493 -1590.1493 -0.73467837 -7.7473323 0.95680976 4.5864875 -1590.1493 0 1305500 -1590.1493 -1590.1493 -6.6197906 -8.9848493 -10.956723 0.082200537 -1590.1493 0 1305600 -1590.1493 -1590.1493 0.48386819 0.152838 0.93874066 0.36002592 -1590.1493 0 1305700 -1590.1493 -1590.1493 0.50628982 0.39371642 0.37122967 0.75392338 -1590.1493 0 1305800 -1590.1493 -1590.1493 0.40174079 0.2047008 0.65536578 0.34515578 -1590.1493 0 1305900 -1590.1493 -1590.1493 -0.005516273 0.046206004 0.051842561 -0.11459738 -1590.1493 0 1306000 -1590.1493 -1590.1493 0.0027521252 0.0050359287 0.00078844041 0.0024320065 -1590.1493 0 1306028 -1590.1493 -1590.1493 0.00025918471 0.0004415296 3.6991934e-05 0.00029903259 -1590.1493 0 Loop time of 1.67385 on 1 procs for 912 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 = -1590.06569286 -1590.14930209 -1590.14930209 Force two-norm initial, final = 13.2668 1.10535e-06 Force max component initial, final = 12.7074 5.076e-07 Final line search alpha, max atom move = 1 5.076e-07 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2155 | 1.2155 | 1.2155 | 0.0 | 72.61 Neigh | 0.24057 | 0.24057 | 0.24057 | 0.0 | 14.37 Comm | 0.062744 | 0.062744 | 0.062744 | 0.0 | 3.75 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.06 Other | | 0.1539 | | | 9.19 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: 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 = 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 : 1306028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306028 -1590.7745 -1590.7745 -2688.4466 -1315.4298 903.44741 -7653.3574 -1590.7745 0 1306100 -1590.8144 -1590.8144 -32.583744 -37.429915 -61.962156 1.6408392 -1590.8144 0 1306200 -1590.8151 -1590.8151 -95.661324 -201.51589 -143.39856 57.930478 -1590.8151 0 1306300 -1590.8151 -1590.8151 1.9519047 1.0241565 2.6045429 2.2270146 -1590.8151 0 1306400 -1590.8151 -1590.8151 0.0080830828 1.0832621 0.52542634 -1.5844392 -1590.8151 0 1306500 -1590.8151 -1590.8151 0.37545682 0.17335893 0.33907493 0.6139366 -1590.8151 0 1306556 -1590.8151 -1590.8151 0.21156107 0.12953505 0.30237552 0.20277264 -1590.8151 0 Loop time of 1.10092 on 1 procs for 528 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 = -1590.77452868 -1590.81514948 -1590.81514948 Force two-norm initial, final = 9.36016 0.000479307 Force max component initial, final = 8.79937 0.000347536 Final line search alpha, max atom move = 1 0.000347536 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75856 | 0.75856 | 0.75856 | 0.0 | 68.90 Neigh | 0.21418 | 0.21418 | 0.21418 | 0.0 | 19.45 Comm | 0.040672 | 0.040672 | 0.040672 | 0.0 | 3.69 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.05 Other | | 0.08686 | | | 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: 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 = 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 : 1306556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306556 -1591.0779 -1591.0779 -1162.2386 -1819.343 1467.2641 -3134.6371 -1591.0779 0 1306600 -1591.0841 -1591.0841 -3.6203632 -183.43741 -49.306839 221.88316 -1591.0841 0 1306700 -1591.0846 -1591.0846 0.88348182 39.639482 -33.428801 -3.5602356 -1591.0846 0 1306800 -1591.0846 -1591.0846 -1.3362212 1.0473492 -2.9513242 -2.1046887 -1591.0846 0 1306900 -1591.0846 -1591.0846 -0.11352458 -2.8070187 -2.3190966 4.7855416 -1591.0846 0 1307000 -1591.0846 -1591.0846 -0.14860717 0.28567247 -0.33544682 -0.39604715 -1591.0846 0 1307100 -1591.0846 -1591.0846 -1.3767678 -2.1508204 -1.1649164 -0.81456661 -1591.0846 0 1307200 -1591.0846 -1591.0846 -0.30961667 -0.078271189 -0.35472366 -0.49585516 -1591.0846 0 1307300 -1591.0846 -1591.0846 -0.081252863 -0.025082658 -0.19217874 -0.026497191 -1591.0846 0 1307400 -1591.0846 -1591.0846 0.0060301763 0.007809241 0.0049795746 0.0053017132 -1591.0846 0 1307424 -1591.0846 -1591.0846 3.7004547e-05 -0.0031166842 0.00024598002 0.0029817178 -1591.0846 0 Loop time of 1.62734 on 1 procs for 868 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 = -1591.07791402 -1591.08459232 -1591.08459232 Force two-norm initial, final = 4.621 5.43137e-06 Force max component initial, final = 3.60299 3.58225e-06 Final line search alpha, max atom move = 1 3.58225e-06 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.177 | 1.177 | 1.177 | 0.0 | 72.33 Neigh | 0.22118 | 0.22118 | 0.22118 | 0.0 | 13.59 Comm | 0.059551 | 0.059551 | 0.059551 | 0.0 | 3.66 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.06 Other | | 0.1684 | | | 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: 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 = 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 : 1307424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307424 -1590.9395 -1590.9395 556.91951 -2139.7705 1968.2601 1842.269 -1590.9395 0 1307500 -1590.942 -1590.942 -85.871293 -156.52917 -158.01065 56.925942 -1590.942 0 1307600 -1590.942 -1590.942 -3.0240726 -4.8266225 -1.9881557 -2.2574397 -1590.942 0 1307700 -1590.942 -1590.942 -2.154551 -3.0445402 0.29992754 -3.7190402 -1590.942 0 1307800 -1590.942 -1590.942 -0.36017736 -0.23680367 -0.62765039 -0.21607802 -1590.942 0 1307832 -1590.942 -1590.942 0.1749464 0.1678191 0.18891159 0.16810851 -1590.942 0 Loop time of 0.965623 on 1 procs for 408 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 = -1590.93947121 -1590.94199815 -1590.94199815 Force two-norm initial, final = 4.00619 0.000410955 Force max component initial, final = 2.4592 0.000217095 Final line search alpha, max atom move = 1 0.000217095 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69443 | 0.69443 | 0.69443 | 0.0 | 71.92 Neigh | 0.14406 | 0.14406 | 0.14406 | 0.0 | 14.92 Comm | 0.042393 | 0.042393 | 0.042393 | 0.0 | 4.39 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.05 Other | | 0.08416 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1307832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307832 -1590.4528 -1590.4528 2010.7905 -2266.5141 2309.4677 5989.418 -1590.4528 0 1307900 -1590.4748 -1590.4748 9.5747459 153.35977 -34.226728 -90.408807 -1590.4748 0 1308000 -1590.4752 -1590.4752 -25.135827 -54.450803 -22.566907 1.6102279 -1590.4752 0 1308100 -1590.4752 -1590.4752 3.4311897 4.6050487 4.4102083 1.2783122 -1590.4752 0 1308200 -1590.4752 -1590.4752 0.18179468 0.17105442 0.071027456 0.30330217 -1590.4752 0 1308300 -1590.4752 -1590.4752 -0.65876765 -0.53383632 -0.89332862 -0.54913799 -1590.4752 0 1308400 -1590.4752 -1590.4752 -0.03900768 0.020808316 -0.061965932 -0.075865425 -1590.4752 0 1308500 -1590.4752 -1590.4752 -0.071650645 0.072630179 -0.072663119 -0.21491899 -1590.4752 0 1308600 -1590.4752 -1590.4752 0.020453421 0.022315766 0.034173029 0.0048714673 -1590.4752 0 1308700 -1590.4752 -1590.4752 -5.3105273e-06 -1.389419e-05 -6.0817558e-06 4.0443643e-06 -1590.4752 0 1308800 -1590.4752 -1590.4752 -3.0489284e-07 1.4511631e-06 -2.2519829e-06 -1.1385873e-07 -1590.4752 0 1308816 -1590.4752 -1590.4752 2.1800867e-07 2.0656216e-07 2.4838482e-07 1.9907903e-07 -1590.4752 0 Loop time of 2.04359 on 1 procs for 984 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 = -1590.45284542 -1590.47519091 -1590.47519091 Force two-norm initial, final = 8.0928 5.59849e-10 Force max component initial, final = 6.8839 2.85495e-10 Final line search alpha, max atom move = 1 2.85495e-10 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5377 | 1.5377 | 1.5377 | 0.0 | 75.24 Neigh | 0.21205 | 0.21205 | 0.21205 | 0.0 | 10.38 Comm | 0.082956 | 0.082956 | 0.082956 | 0.0 | 4.06 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.05 Other | | 0.2096 | | | 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: 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 = 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 : 1308816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308816 -1589.778 -1589.778 3049.9167 -2052.1221 2393.8615 8808.0107 -1589.778 0 1308900 -1589.8215 -1589.8215 -57.626191 -179.53442 -3.448825 10.104673 -1589.8215 0 1309000 -1589.8222 -1589.8222 39.473285 -7.1957733 108.98777 16.627864 -1589.8222 0 1309100 -1589.8223 -1589.8223 -5.9535464 -9.578117 -18.019428 9.7369056 -1589.8223 0 1309200 -1589.8223 -1589.8223 -3.4868516 -2.9533089 -2.9285066 -4.5787392 -1589.8223 0 1309300 -1589.8223 -1589.8223 -1.4360986 -0.13378738 -1.8795206 -2.2949878 -1589.8223 0 1309352 -1589.8223 -1589.8223 0.074649911 0.39930751 -0.36802001 0.19266223 -1589.8223 0 Loop time of 1.20258 on 1 procs for 536 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 = -1589.77797883 -1589.82226874 -1589.82226874 Force two-norm initial, final = 11.1516 0.000692793 Force max component initial, final = 10.1253 0.000459242 Final line search alpha, max atom move = 1 0.000459242 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7846 | 0.7846 | 0.7846 | 0.0 | 65.24 Neigh | 0.27833 | 0.27833 | 0.27833 | 0.0 | 23.14 Comm | 0.044142 | 0.044142 | 0.044142 | 0.0 | 3.67 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.04 Other | | 0.09485 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 234 Dangerous builds = 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 : 1309352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309352 -1589.0553 -1589.0553 3296.9298 -1965.0402 2232.8475 9622.9819 -1589.0553 0 1309400 -1589.1057 -1589.1057 -112.27286 -106.4026 -106.22025 -124.19575 -1589.1057 0 1309500 -1589.108 -1589.108 -293.04079 -590.09486 -73.832794 -215.19473 -1589.108 0 1309600 -1589.1081 -1589.1081 -12.451751 -5.5394856 -18.508464 -13.307304 -1589.1081 0 1309700 -1589.1081 -1589.1081 31.277971 11.759042 51.967405 30.107466 -1589.1081 0 1309800 -1589.1081 -1589.1081 -0.057559439 -0.17338921 -0.078645247 0.079356136 -1589.1081 0 1309900 -1589.1081 -1589.1081 0.035449476 0.062135004 -0.10287043 0.14708386 -1589.1081 0 1310000 -1589.1081 -1589.1081 -0.052435493 -0.22155279 -0.14865479 0.21290111 -1589.1081 0 1310086 -1589.1081 -1589.1081 0.0064664219 -0.039408681 -0.054312595 0.11312054 -1589.1081 0 Loop time of 2.01622 on 1 procs for 734 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 = -1589.05529174 -1589.10810442 -1589.10810442 Force two-norm initial, final = 12.0286 0.000151733 Force max component initial, final = 11.0654 0.000130069 Final line search alpha, max atom move = 1 0.000130069 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4921 | 1.4921 | 1.4921 | 0.0 | 74.00 Neigh | 0.20751 | 0.20751 | 0.20751 | 0.0 | 10.29 Comm | 0.10287 | 0.10287 | 0.10287 | 0.0 | 5.10 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.04 Other | | 0.2127 | | | 10.55 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: 59692 ave 59692 max 59692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59692 Ave neighs/atom = 514.586 Neighbor list builds = 171 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 : 1310086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310086 -1588.3726 -1588.3726 3210.6294 -1688.862 1958.2617 9362.4886 -1588.3726 0 1310100 -1588.4126 -1588.4126 -645.88744 174.44386 -803.60976 -1308.4964 -1588.4126 0 1310200 -1588.4218 -1588.4218 -93.001001 -66.462802 -52.990299 -159.5499 -1588.4218 0 1310300 -1588.4221 -1588.4221 -0.80302406 -5.0677876 12.009348 -9.3506331 -1588.4221 0 1310400 -1588.4221 -1588.4221 -0.62646016 9.2319348 -8.2092498 -2.9020654 -1588.4221 0 1310500 -1588.4221 -1588.4221 -3.7946162 -2.261129 -6.0730362 -3.0496832 -1588.4221 0 1310600 -1588.4221 -1588.4221 1.3620905 1.0631366 0.66837175 2.3547631 -1588.4221 0 1310700 -1588.4221 -1588.4221 -0.64113038 -1.0376104 -1.4489874 0.56320675 -1588.4221 0 1310800 -1588.4221 -1588.4221 -5.4278946 -4.4095446 -7.7713816 -4.1027577 -1588.4221 0 1310900 -1588.4221 -1588.4221 0.079384017 0.34230297 0.41413688 -0.5182878 -1588.4221 0 1311000 -1588.4221 -1588.4221 -0.007343759 -0.037096374 -0.026089587 0.041154684 -1588.4221 0 1311100 -1588.4221 -1588.4221 0.00026416748 0.00037754769 5.6111651e-05 0.0003588431 -1588.4221 0 1311200 -1588.4221 -1588.4221 -9.397847e-06 -2.8415528e-05 8.1677781e-06 -7.9457905e-06 -1588.4221 0 1311300 -1588.4221 -1588.4221 3.4289443e-08 -9.0936065e-09 7.8342768e-08 3.3619166e-08 -1588.4221 0 1311304 -1588.4221 -1588.4221 2.8454686e-08 5.8759686e-08 -1.0695324e-08 3.7299697e-08 -1588.4221 0 Loop time of 2.23392 on 1 procs for 1218 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 = -1588.37256501 -1588.42208909 -1588.42208909 Force two-norm initial, final = 11.6031 9.43254e-11 Force max component initial, final = 10.7693 6.76181e-11 Final line search alpha, max atom move = 1 6.76181e-11 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6623 | 1.6623 | 1.6623 | 0.0 | 74.41 Neigh | 0.25624 | 0.25624 | 0.25624 | 0.0 | 11.47 Comm | 0.091982 | 0.091982 | 0.091982 | 0.0 | 4.12 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.01 Modify | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 0.06 Other | | 0.2218 | | | 9.93 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: 59692 ave 59692 max 59692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59692 Ave neighs/atom = 514.586 Neighbor list builds = 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 : 1311304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311304 -1587.7781 -1587.7781 2808.1702 -1402.7452 1623.9983 8203.2576 -1587.7781 0 1311400 -1587.8164 -1587.8164 -28.984972 31.649407 -79.798563 -38.80576 -1587.8164 0 1311500 -1587.8166 -1587.8166 -8.8616461 -6.0608808 -14.927801 -5.5962566 -1587.8166 0 1311600 -1587.8167 -1587.8167 -1.0507531 -2.0825448 0.17107945 -1.2407939 -1587.8167 0 1311700 -1587.8167 -1587.8167 0.021857219 0.83604743 -0.063556558 -0.70691921 -1587.8167 0 1311800 -1587.8167 -1587.8167 0.20857381 0.5053911 0.012088777 0.10824155 -1587.8167 0 1311848 -1587.8167 -1587.8167 0.22570867 0.28970557 -0.021056966 0.40847739 -1587.8167 0 Loop time of 1.1878 on 1 procs for 544 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 = -1587.77810125 -1587.81665355 -1587.81665355 Force two-norm initial, final = 10.1378 0.000599885 Force max component initial, final = 9.43892 0.000469992 Final line search alpha, max atom move = 1 0.000469992 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83935 | 0.83935 | 0.83935 | 0.0 | 70.66 Neigh | 0.17231 | 0.17231 | 0.17231 | 0.0 | 14.51 Comm | 0.040529 | 0.040529 | 0.040529 | 0.0 | 3.41 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.05 Other | | 0.1349 | | | 11.36 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: 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 = 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 : 1311848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311848 -1587.2953 -1587.2953 2268.388 -1105.4128 1234.8818 6675.6951 -1587.2953 0 1311900 -1587.3204 -1587.3204 -117.26564 219.14262 -554.56327 -16.376279 -1587.3204 0 1312000 -1587.3211 -1587.3211 -13.239147 -20.996931 -12.621069 -6.0994403 -1587.3211 0 1312100 -1587.3211 -1587.3211 0.73772121 2.7855213 1.8328375 -2.4051951 -1587.3211 0 1312200 -1587.3211 -1587.3211 0.089696392 0.14889172 0.22113286 -0.10093541 -1587.3211 0 1312300 -1587.3211 -1587.3211 0.032062396 -0.023057168 0.047879055 0.071365299 -1587.3211 0 1312400 -1587.3211 -1587.3211 0.061487746 0.083260224 0.066772161 0.034430852 -1587.3211 0 1312482 -1587.3211 -1587.3211 0.016296899 0.01960342 -0.0048674854 0.034154762 -1587.3211 0 Loop time of 1.25415 on 1 procs for 634 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1587.29530464 -1587.3211109 -1587.3211109 Force two-norm initial, final = 8.22772 5.98382e-05 Force max component initial, final = 7.68349 3.93101e-05 Final line search alpha, max atom move = 1 3.93101e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88503 | 0.88503 | 0.88503 | 0.0 | 70.57 Neigh | 0.20284 | 0.20284 | 0.20284 | 0.0 | 16.17 Comm | 0.049635 | 0.049635 | 0.049635 | 0.0 | 3.96 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.06 Other | | 0.1157 | | | 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: 59588 ave 59588 max 59588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59588 Ave neighs/atom = 513.69 Neighbor list builds = 177 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312482 -1586.9355 -1586.9355 1746.0743 -798.66556 942.09998 5094.7886 -1586.9355 0 1312500 -1586.9485 -1586.9485 -89.541622 -132.97924 -121.63613 -14.009498 -1586.9485 0 1312600 -1586.9502 -1586.9502 -190.73986 -202.9624 -214.58427 -154.67291 -1586.9502 0 1312700 -1586.9503 -1586.9503 19.330359 18.23318 17.585972 22.171926 -1586.9503 0 1312800 -1586.9503 -1586.9503 0.50604941 0.63376376 0.65520581 0.22917866 -1586.9503 0 1312900 -1586.9503 -1586.9503 -0.19442041 -0.44671109 -0.61872562 0.48217549 -1586.9503 0 1313000 -1586.9503 -1586.9503 0.092136874 -0.10998097 0.099269854 0.28712174 -1586.9503 0 1313100 -1586.9503 -1586.9503 0.090637945 0.054954246 0.13398645 0.082973142 -1586.9503 0 1313200 -1586.9503 -1586.9503 -0.0065105582 -0.0058095587 -0.0108661 -0.0028560155 -1586.9503 0 1313300 -1586.9503 -1586.9503 4.4079696e-06 6.5556437e-05 -1.8990586e-05 -3.3341941e-05 -1586.9503 0 1313400 -1586.9503 -1586.9503 -1.2788501e-05 -1.8480857e-05 -1.6370614e-05 -3.5140318e-06 -1586.9503 0 1313473 -1586.9503 -1586.9503 -5.6714195e-08 -1.7179082e-07 3.8356254e-07 -3.819143e-07 -1586.9503 0 Loop time of 2.01684 on 1 procs for 991 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 = -1586.93550712 -1586.95026144 -1586.95026144 Force two-norm initial, final = 6.26225 6.56658e-10 Force max component initial, final = 5.86533 4.41646e-10 Final line search alpha, max atom move = 1 4.41646e-10 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5289 | 1.5289 | 1.5289 | 0.0 | 75.81 Neigh | 0.21531 | 0.21531 | 0.21531 | 0.0 | 10.68 Comm | 0.068631 | 0.068631 | 0.068631 | 0.0 | 3.40 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.05 Other | | 0.2026 | | | 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: 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 = 169 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313473 -1586.7041 -1586.7041 1105.8327 -572.95138 600.09843 3290.351 -1586.7041 0 1313500 -1586.7098 -1586.7098 -111.31078 -286.31932 -513.80765 466.19463 -1586.7098 0 1313600 -1586.7103 -1586.7103 3.0507112 3.3092695 3.4484276 2.3944366 -1586.7103 0 1313700 -1586.7103 -1586.7103 -1.7582144 -6.5386927 5.2842819 -4.0202326 -1586.7103 0 1313800 -1586.7103 -1586.7103 1.3941885 0.78188053 1.3121747 2.0885104 -1586.7103 0 1313900 -1586.7103 -1586.7103 0.1233664 -0.42534538 -0.55828309 1.3537277 -1586.7103 0 1314000 -1586.7103 -1586.7103 0.0046056365 -0.0059762881 0.023170369 -0.0033771711 -1586.7103 0 1314100 -1586.7103 -1586.7103 0.00025189005 0.0022389682 -0.0020743077 0.0005910096 -1586.7103 0 1314200 -1586.7103 -1586.7103 -2.6192965e-06 -1.1605478e-05 7.9604639e-06 -4.2128752e-06 -1586.7103 0 1314261 -1586.7103 -1586.7103 2.4687027e-07 2.9583112e-07 2.1043632e-07 2.3434336e-07 -1586.7103 0 Loop time of 1.53428 on 1 procs for 788 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 = -1586.70410242 -1586.71031195 -1586.71031195 Force two-norm initial, final = 4.05165 8.1322e-10 Force max component initial, final = 3.78869 3.40685e-10 Final line search alpha, max atom move = 1 3.40685e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.099 | 1.099 | 1.099 | 0.0 | 71.63 Neigh | 0.22118 | 0.22118 | 0.22118 | 0.0 | 14.42 Comm | 0.05653 | 0.05653 | 0.05653 | 0.0 | 3.68 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.06 Other | | 0.1565 | | | 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: 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 = 141 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 : 1314261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314261 -1586.6025 -1586.6025 506.41396 -213.99766 257.81952 1475.42 -1586.6025 0 1314300 -1586.6037 -1586.6037 1.6425115 -37.218281 47.502509 -5.3566939 -1586.6037 0 1314400 -1586.6038 -1586.6038 16.1337 8.7832468 25.435598 14.182255 -1586.6038 0 1314500 -1586.6038 -1586.6038 2.8249918 2.4819936 2.1316555 3.8613264 -1586.6038 0 1314597 -1586.6038 -1586.6038 -0.0028398272 0.0018713508 0.07057099 -0.080961822 -1586.6038 0 Loop time of 0.646293 on 1 procs for 336 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1586.60253703 -1586.60379553 -1586.60379553 Force two-norm initial, final = 1.80643 0.000256332 Force max component initial, final = 1.69909 9.3235e-05 Final line search alpha, max atom move = 1 9.3235e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4374 | 0.4374 | 0.4374 | 0.0 | 67.68 Neigh | 0.12692 | 0.12692 | 0.12692 | 0.0 | 19.64 Comm | 0.02635 | 0.02635 | 0.02635 | 0.0 | 4.08 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.06 Other | | 0.05518 | | | 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: 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 = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314597 -1586.6302 -1586.6302 -149.3453 14.579234 -72.037142 -390.578 -1586.6302 0 1314600 -1586.6302 -1586.6302 71.952774 -127.4 29.786643 313.47168 -1586.6302 0 1314700 -1586.6303 -1586.6303 6.9377184 0.74706395 13.548412 6.5176795 -1586.6303 0 1314800 -1586.6303 -1586.6303 0.25592391 0.63082087 0.0332919 0.10365897 -1586.6303 0 1314900 -1586.6303 -1586.6303 -0.093091177 -0.31193352 -0.0089620627 0.041622053 -1586.6303 0 1315000 -1586.6303 -1586.6303 0.079658462 0.52939613 0.32817846 -0.61859921 -1586.6303 0 1315100 -1586.6303 -1586.6303 -0.063877785 -0.10688811 0.02053813 -0.10528337 -1586.6303 0 1315200 -1586.6303 -1586.6303 -0.052788377 -0.057541148 -0.062800495 -0.038023488 -1586.6303 0 1315300 -1586.6303 -1586.6303 0.030978553 0.016244632 0.048629422 0.028061604 -1586.6303 0 1315400 -1586.6303 -1586.6303 5.2412555e-07 4.3588252e-06 -3.0506709e-06 2.6422238e-07 -1586.6303 0 1315479 -1586.6303 -1586.6303 -1.4576273e-07 2.8602505e-06 -3.8450973e-06 5.4755861e-07 -1586.6303 0 Loop time of 1.59322 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1586.63022134 -1586.63029624 -1586.63029624 Force two-norm initial, final = 0.470938 5.62681e-09 Force max component initial, final = 0.449813 4.42818e-09 Final line search alpha, max atom move = 1 4.42818e-09 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2514 | 1.2514 | 1.2514 | 0.0 | 78.54 Neigh | 0.11314 | 0.11314 | 0.11314 | 0.0 | 7.10 Comm | 0.060656 | 0.060656 | 0.060656 | 0.0 | 3.81 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.02 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.07 Other | | 0.1667 | | | 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: 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 = 94 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 : 1315479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315479 -1586.7878 -1586.7878 -700.25561 360.37108 -363.34074 -2097.7972 -1586.7878 0 1315500 -1586.7901 -1586.7901 300.91654 461.42799 369.67397 71.647667 -1586.7901 0 1315600 -1586.7904 -1586.7904 4.4071916 6.8116563 1.5694217 4.8404969 -1586.7904 0 1315700 -1586.7904 -1586.7904 -0.39541527 1.6210384 -6.7373772 3.930093 -1586.7904 0 1315800 -1586.7904 -1586.7904 -1.9188778 -3.3399245 -0.30279752 -2.1139115 -1586.7904 0 1315900 -1586.7904 -1586.7904 -0.092123691 0.14609271 -0.39381845 -0.028645325 -1586.7904 0 1315958 -1586.7904 -1586.7904 -0.12973228 -0.25799788 -0.19091546 0.059716505 -1586.7904 0 Loop time of 0.975902 on 1 procs for 479 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1586.78781134 -1586.79044185 -1586.79044185 Force two-norm initial, final = 2.57726 0.000403901 Force max component initial, final = 2.41591 0.000297093 Final line search alpha, max atom move = 1 0.000297093 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68199 | 0.68199 | 0.68199 | 0.0 | 69.88 Neigh | 0.16344 | 0.16344 | 0.16344 | 0.0 | 16.75 Comm | 0.039137 | 0.039137 | 0.039137 | 0.0 | 4.01 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.06 Other | | 0.09068 | | | 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 134 Dangerous builds = 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 : 1315958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315958 -1587.0744 -1587.0744 -1193.1192 694.79105 -616.41711 -3657.7316 -1587.0744 0 1316000 -1587.0826 -1587.0826 -46.272663 -123.97065 -36.582945 21.735609 -1587.0826 0 1316100 -1587.0829 -1587.0829 -0.29425315 3.5608756 34.369585 -38.81322 -1587.0829 0 1316200 -1587.083 -1587.083 1.642235 -3.6108428 -1.3760745 9.9136223 -1587.083 0 1316300 -1587.083 -1587.083 -0.67462049 0.21402407 -1.1229774 -1.1149082 -1587.083 0 1316400 -1587.083 -1587.083 -0.25979967 -0.25565657 -0.18588608 -0.33785635 -1587.083 0 1316500 -1587.083 -1587.083 0.017828543 0.027310231 -0.010237058 0.036412456 -1587.083 0 1316600 -1587.083 -1587.083 -0.0047447422 -0.0069278231 -0.0083456602 0.0010392566 -1587.083 0 1316630 -1587.083 -1587.083 -0.010820585 -0.016681622 -0.01241553 -0.0033646011 -1587.083 0 Loop time of 1.44794 on 1 procs for 672 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 = -1587.07435073 -1587.08295168 -1587.08295168 Force two-norm initial, final = 4.51373 2.45883e-05 Force max component initial, final = 4.21206 1.92064e-05 Final line search alpha, max atom move = 1 1.92064e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0533 | 1.0533 | 1.0533 | 0.0 | 72.75 Neigh | 0.21063 | 0.21063 | 0.21063 | 0.0 | 14.55 Comm | 0.054081 | 0.054081 | 0.054081 | 0.0 | 3.74 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.06 Other | | 0.1289 | | | 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: 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 = 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 : 1316630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316630 -1587.4873 -1587.4873 -1728.3972 881.48237 -882.42555 -5184.2483 -1587.4873 0 1316700 -1587.5042 -1587.5042 -29.905668 -48.229683 -7.133665 -34.353655 -1587.5042 0 1316800 -1587.5048 -1587.5048 -28.796355 -36.499313 -26.292249 -23.597503 -1587.5048 0 1316900 -1587.5048 -1587.5048 -2.2241391 -2.7419901 -1.045359 -2.8850681 -1587.5048 0 1317000 -1587.5048 -1587.5048 0.45949095 -0.10859455 1.1722993 0.31476806 -1587.5048 0 1317100 -1587.5048 -1587.5048 -0.42038601 -1.415556 -0.39163889 0.54603687 -1587.5048 0 1317200 -1587.5048 -1587.5048 -0.23864397 0.12231981 -0.55726835 -0.28098338 -1587.5048 0 1317300 -1587.5048 -1587.5048 -0.11686259 -0.16451456 0.072012868 -0.25808607 -1587.5048 0 1317340 -1587.5048 -1587.5048 0.31510952 0.38619732 -0.04366447 0.60279572 -1587.5048 0 Loop time of 1.4557 on 1 procs for 710 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 = -1587.48733683 -1587.50480173 -1587.50480173 Force two-norm initial, final = 6.37893 0.000828392 Force max component initial, final = 5.96905 0.000694062 Final line search alpha, max atom move = 1 0.000694062 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0014 | 1.0014 | 1.0014 | 0.0 | 68.79 Neigh | 0.26082 | 0.26082 | 0.26082 | 0.0 | 17.92 Comm | 0.068719 | 0.068719 | 0.068719 | 0.0 | 4.72 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.06 Other | | 0.1238 | | | 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: 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 = 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 : 1317340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317340 -1588.0175 -1588.0175 -2291.5129 1100.4128 -1256.6472 -6718.3042 -1588.0175 0 1317400 -1588.0453 -1588.0453 107.4281 261.79324 416.57082 -356.07977 -1588.0453 0 1317500 -1588.0463 -1588.0463 -26.309953 -36.817714 -7.3675286 -34.744616 -1588.0463 0 1317600 -1588.0463 -1588.0463 -1.9542718 -0.37885863 -3.0884777 -2.395479 -1588.0463 0 1317700 -1588.0463 -1588.0463 7.4252624 12.777122 11.13496 -1.6362955 -1588.0463 0 1317800 -1588.0463 -1588.0463 0.94717277 1.3129701 0.88704566 0.64150252 -1588.0463 0 1317900 -1588.0463 -1588.0463 0.013145843 -0.0094847107 -0.024112271 0.07303451 -1588.0463 0 1318000 -1588.0463 -1588.0463 -0.015078659 -0.021252443 -0.009469805 -0.014513728 -1588.0463 0 1318100 -1588.0463 -1588.0463 0.00033685425 0.00061673058 -8.6455124e-05 0.0004802873 -1588.0463 0 1318200 -1588.0463 -1588.0463 2.7810822e-07 9.7053257e-07 6.6922465e-08 -2.0313037e-07 -1588.0463 0 1318239 -1588.0463 -1588.0463 -4.0896636e-08 -4.5998462e-08 -1.2475925e-07 4.8067803e-08 -1588.0463 0 Loop time of 1.66695 on 1 procs for 899 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 = -1588.01751503 -1588.04629415 -1588.04629415 Force two-norm initial, final = 8.26674 1.67272e-10 Force max component initial, final = 7.73379 1.43584e-10 Final line search alpha, max atom move = 1 1.43584e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.183 | 1.183 | 1.183 | 0.0 | 70.97 Neigh | 0.28305 | 0.28305 | 0.28305 | 0.0 | 16.98 Comm | 0.061211 | 0.061211 | 0.061211 | 0.0 | 3.67 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.06 Other | | 0.1386 | | | 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: 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 = 234 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318239 -1588.6488 -1588.6488 -2682.3779 1308.7356 -1544.9578 -7810.9116 -1588.6488 0 1318300 -1588.6873 -1588.6873 -397.25551 65.410345 -855.6653 -401.51157 -1588.6873 0 1318400 -1588.6885 -1588.6885 30.009111 -241.858 174.01223 157.87311 -1588.6885 0 1318500 -1588.6886 -1588.6886 -0.22542449 -0.3987973 0.85614667 -1.1336229 -1588.6886 0 1318600 -1588.6886 -1588.6886 -2.1388336 2.0710853 -1.8158188 -6.6717673 -1588.6886 0 1318700 -1588.6886 -1588.6886 2.2421441 10.218507 -2.0653576 -1.4267175 -1588.6886 0 1318800 -1588.6886 -1588.6886 0.06598756 8.8756403 -7.1886097 -1.4890679 -1588.6886 0 1318900 -1588.6886 -1588.6886 -2.7759271 -1.7908653 -4.4112962 -2.1256199 -1588.6886 0 1318974 -1588.6886 -1588.6886 0.065568824 0.27847087 0.18398794 -0.26575233 -1588.6886 0 Loop time of 1.40051 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1588.64883416 -1588.68858839 -1588.68858839 Force two-norm initial, final = 9.63646 0.000664465 Force max component initial, final = 8.98919 0.000320353 Final line search alpha, max atom move = 1 0.000320353 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95542 | 0.95542 | 0.95542 | 0.0 | 68.22 Neigh | 0.26699 | 0.26699 | 0.26699 | 0.0 | 19.06 Comm | 0.0559 | 0.0559 | 0.0559 | 0.0 | 3.99 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.06 Other | | 0.1212 | | | 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: 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 = 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 : 1318974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318974 -1589.348 -1589.348 -3003.7727 1501.9503 -1875.4741 -8637.7943 -1589.348 0 1319000 -1589.3904 -1589.3904 1251.1307 1102.8165 1668.9467 981.629 -1589.3904 0 1319100 -1589.3959 -1589.3959 -124.90992 -28.469369 -224.74376 -121.51664 -1589.3959 0 1319200 -1589.396 -1589.396 -30.650539 -42.993442 -44.216079 -4.7420951 -1589.396 0 1319300 -1589.396 -1589.396 -1.4104517 -1.3089425 -2.0316454 -0.89076702 -1589.396 0 1319400 -1589.396 -1589.396 0.82755093 3.3136782 -1.1656763 0.33465088 -1589.396 0 1319500 -1589.396 -1589.396 1.2031737 1.7078847 1.2694959 0.63214047 -1589.396 0 1319600 -1589.396 -1589.396 -0.10904024 -0.52954409 0.3087279 -0.10630452 -1589.396 0 1319700 -1589.396 -1589.396 -0.051116348 -0.24638048 0.24404158 -0.15101014 -1589.396 0 1319788 -1589.396 -1589.396 0.0028826696 0.006413448 0.010261059 -0.0080264981 -1589.396 0 Loop time of 1.79262 on 1 procs for 814 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 = -1589.3480154 -1589.39599954 -1589.39599954 Force two-norm initial, final = 10.6906 1.67493e-05 Force max component initial, final = 9.93779 1.18023e-05 Final line search alpha, max atom move = 1 1.18023e-05 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3255 | 1.3255 | 1.3255 | 0.0 | 73.94 Neigh | 0.22373 | 0.22373 | 0.22373 | 0.0 | 12.48 Comm | 0.087235 | 0.087235 | 0.087235 | 0.0 | 4.87 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.05 Other | | 0.155 | | | 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 194 Dangerous builds = 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 : 1319788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319788 -1590.0549 -1590.0549 -2843.6468 1782.979 -1999.1756 -8314.7439 -1590.0549 0 1319800 -1590.0928 -1590.0928 -201.56822 -203.30702 -41.397004 -360.00064 -1590.0928 0 1319900 -1590.1009 -1590.1009 -485.92636 -137.15641 -1066.7165 -253.90612 -1590.1009 0 1320000 -1590.1016 -1590.1016 -10.465714 5.7864061 -14.873727 -22.309821 -1590.1016 0 1320100 -1590.1016 -1590.1016 -12.841113 -13.34762 -17.977315 -7.1984041 -1590.1016 0 1320200 -1590.1016 -1590.1016 -2.5468216 -5.9837041 0.070054925 -1.7268156 -1590.1016 0 1320300 -1590.1016 -1590.1016 0.072286308 -0.089443673 -0.46281046 0.76911306 -1590.1016 0 1320400 -1590.1016 -1590.1016 0.0056289784 0.044716327 -0.022335236 -0.0054941564 -1590.1016 0 1320500 -1590.1016 -1590.1016 -1.9945721e-06 3.8972837e-05 -3.8283216e-05 -6.6733366e-06 -1590.1016 0 1320600 -1590.1016 -1590.1016 -1.018729e-06 8.0497478e-08 -2.2008286e-06 -9.3585594e-07 -1590.1016 0 1320686 -1590.1016 -1590.1016 -1.4070065e-07 -3.0909769e-07 -2.2357739e-07 1.1057314e-07 -1590.1016 0 Loop time of 1.84679 on 1 procs for 898 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 = -1590.05491722 -1590.10162645 -1590.10162645 Force two-norm initial, final = 10.4269 4.64705e-10 Force max component initial, final = 9.56294 3.55332e-10 Final line search alpha, max atom move = 1 3.55332e-10 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3232 | 1.3232 | 1.3232 | 0.0 | 71.65 Neigh | 0.29494 | 0.29494 | 0.29494 | 0.0 | 15.97 Comm | 0.068494 | 0.068494 | 0.068494 | 0.0 | 3.71 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.05 Other | | 0.159 | | | 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: 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 = 235 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 : 1320686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320686 -1590.6676 -1590.6676 -2475.1802 1883.966 -2127.6316 -7181.8749 -1590.6676 0 1320700 -1590.6956 -1590.6956 839.42261 1224.1272 -195.69819 1489.8388 -1590.6956 0 1320800 -1590.7018 -1590.7018 45.116595 141.17305 47.309885 -53.133147 -1590.7018 0 1320900 -1590.702 -1590.702 -43.072733 -84.303541 -9.5307065 -35.383952 -1590.702 0 1321000 -1590.702 -1590.702 -12.345283 -7.364281 -19.553399 -10.118168 -1590.702 0 1321100 -1590.702 -1590.702 -1.6246045 -6.4110138 -3.0766298 4.6138301 -1590.702 0 1321200 -1590.702 -1590.702 2.1530647 5.3092746 1.3023668 -0.15244723 -1590.702 0 1321300 -1590.702 -1590.702 -0.28341094 -1.1872828 -0.71079378 1.0478438 -1590.702 0 1321400 -1590.702 -1590.702 0.16173067 0.24770269 0.082312607 0.15517673 -1590.702 0 1321500 -1590.702 -1590.702 0.045828156 0.077554486 0.02252425 0.037405731 -1590.702 0 1321600 -1590.702 -1590.702 -1.2730862e-06 -4.8446711e-06 2.5546501e-05 -2.4521088e-05 -1590.702 0 1321700 -1590.702 -1590.702 -1.2931152e-05 -1.2340797e-05 -1.3751536e-05 -1.2701122e-05 -1590.702 0 1321800 -1590.702 -1590.702 -6.2258604e-08 8.4957079e-08 -1.5732643e-07 -1.1440646e-07 -1590.702 0 1321808 -1590.702 -1590.702 -2.8070786e-08 -3.231229e-09 2.9511663e-08 -1.1049279e-07 -1590.702 0 Loop time of 2.43874 on 1 procs for 1122 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 = -1590.66757255 -1590.70199341 -1590.70199341 Force two-norm initial, final = 9.19821 3.16147e-10 Force max component initial, final = 8.25745 1.27049e-10 Final line search alpha, max atom move = 1 1.27049e-10 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7618 | 1.7618 | 1.7618 | 0.0 | 72.24 Neigh | 0.37132 | 0.37132 | 0.37132 | 0.0 | 15.23 Comm | 0.093978 | 0.093978 | 0.093978 | 0.0 | 3.85 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.01 Modify | 0.0012419 | 0.0012419 | 0.0012419 | 0.0 | 0.05 Other | | 0.2101 | | | 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 225 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321808 -1591.0488 -1591.0488 -1453.7225 2028.1819 -2059.044 -4330.3054 -1591.0488 0 1321900 -1591.0616 -1591.0616 -12.71997 -112.16439 105.48689 -31.482411 -1591.0616 0 1322000 -1591.0617 -1591.0617 -1.5275637 -4.3716318 -7.0519087 6.8408495 -1591.0617 0 1322100 -1591.0617 -1591.0617 1.3920528 2.0156948 1.6867082 0.47375555 -1591.0617 0 1322200 -1591.0618 -1591.0618 -0.30297582 -0.69164068 0.42916303 -0.64644982 -1591.0618 0 1322300 -1591.0618 -1591.0618 -0.46418863 0.33170474 -0.58691343 -1.1373572 -1591.0618 0 1322400 -1591.0618 -1591.0618 -0.057089625 -0.044410205 -0.17181589 0.044957218 -1591.0618 0 1322500 -1591.0618 -1591.0618 -0.22087694 -0.40837583 -0.17945592 -0.074799061 -1591.0618 0 1322600 -1591.0618 -1591.0618 -0.0090182958 0.025333738 -0.041206628 -0.011181997 -1591.0618 0 1322700 -1591.0618 -1591.0618 0.004560917 0.005101585 0.002143358 0.006437808 -1591.0618 0 1322800 -1591.0618 -1591.0618 -1.5864949e-05 -0.00010663756 6.7036754e-05 -7.9940365e-06 -1591.0618 0 1322900 -1591.0618 -1591.0618 -5.3953892e-07 3.2281945e-07 -4.4486008e-07 -1.4965761e-06 -1591.0618 0 1322999 -1591.0618 -1591.0618 -7.5772038e-08 -1.2954892e-07 -9.7057722e-08 -7.0946612e-10 -1591.0618 0 Loop time of 2.21258 on 1 procs for 1191 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 = -1591.04880933 -1591.06175057 -1591.06175057 Force two-norm initial, final = 6.16424 2.08804e-10 Force max component initial, final = 4.97753 1.48862e-10 Final line search alpha, max atom move = 1 1.48862e-10 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7279 | 1.7279 | 1.7279 | 0.0 | 78.10 Neigh | 0.17783 | 0.17783 | 0.17783 | 0.0 | 8.04 Comm | 0.082932 | 0.082932 | 0.082932 | 0.0 | 3.75 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.0014617 | 0.0014617 | 0.0014617 | 0.0 | 0.07 Other | | 0.2222 | | | 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: 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 : 1322999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322999 -1591.0528 -1591.0528 72.647789 1998.8253 -1785.7191 4.8371688 -1591.0528 0 1323000 -1591.0531 -1591.0531 -93.671468 -12.773458 -170.65923 -97.581714 -1591.0531 0 1323073 -1591.0531 -1591.0531 0.42142696 0.45349926 0.38750585 0.42327578 -1591.0531 0 Loop time of 0.132939 on 1 procs for 74 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 = -1591.05280047 -1591.05308797 -1591.05308797 Force two-norm initial, final = 3.08048 0.000841539 Force max component initial, final = 2.29724 0.000521137 Final line search alpha, max atom move = 1 0.000521137 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11281 | 0.11281 | 0.11281 | 0.0 | 84.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046973 | 0.0046973 | 0.0046973 | 0.0 | 3.53 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.01 Modify | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.06 Other | | 0.01533 | | | 11.53 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: 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 = 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 : 1323073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323073 -1590.6053 -1590.6053 1914.5184 1760.6703 -1357.8372 5340.7223 -1590.6053 0 1323100 -1590.6212 -1590.6212 -494.00608 -443.9495 14.947653 -1053.0164 -1590.6212 0 1323200 -1590.6228 -1590.6228 15.151828 20.050814 8.2969198 17.10775 -1590.6228 0 1323300 -1590.6228 -1590.6228 -1.7671318 -15.176331 17.516607 -7.6416711 -1590.6228 0 1323400 -1590.6229 -1590.6229 -3.0742801 -2.8579755 -6.0381707 -0.32669401 -1590.6229 0 1323500 -1590.6229 -1590.6229 -0.41599412 -2.3911042 -0.23183793 1.3749598 -1590.6229 0 1323600 -1590.6229 -1590.6229 0.057722972 -0.11286302 0.17781491 0.10821703 -1590.6229 0 1323700 -1590.6229 -1590.6229 -0.014487413 0.053771385 -0.01060792 -0.086625704 -1590.6229 0 1323794 -1590.6229 -1590.6229 -0.00033896908 -0.0003722122 -0.00027244748 -0.00037224756 -1590.6229 0 Loop time of 1.94112 on 1 procs for 721 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 = -1590.60526189 -1590.62285131 -1590.62285131 Force two-norm initial, final = 6.89688 2.1866e-06 Force max component initial, final = 6.1381 4.27843e-07 Final line search alpha, max atom move = 1 4.27843e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4866 | 1.4866 | 1.4866 | 0.0 | 76.58 Neigh | 0.19257 | 0.19257 | 0.19257 | 0.0 | 9.92 Comm | 0.070718 | 0.070718 | 0.070718 | 0.0 | 3.64 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.04 Other | | 0.1903 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 161 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 : 1323794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323794 -1589.767 -1589.767 3687.6026 1364.0333 -802.30877 10501.083 -1589.767 0 1323800 -1589.8091 -1589.8091 -879.48897 182.98582 -1144.3344 -1677.1183 -1589.8091 0 1323900 -1589.8296 -1589.8296 86.192161 167.72985 452.31653 -361.4699 -1589.8296 0 1324000 -1589.8303 -1589.8303 -17.597593 -12.456407 -24.611179 -15.725194 -1589.8303 0 1324100 -1589.8303 -1589.8303 -12.100233 -19.860417 -7.2510498 -9.1892339 -1589.8303 0 1324200 -1589.8303 -1589.8303 -0.49381004 -0.60596685 -0.36543491 -0.51002837 -1589.8303 0 1324300 -1589.8303 -1589.8303 -0.026129217 -0.033445602 0.17417077 -0.21911282 -1589.8303 0 1324400 -1589.8303 -1589.8303 0.018834768 0.014172342 0.025825844 0.016506119 -1589.8303 0 1324420 -1589.8303 -1589.8303 0.006816668 0.0033190756 0.0029330178 0.014197911 -1589.8303 0 Loop time of 1.96947 on 1 procs for 626 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 = -1589.76697275 -1589.83029085 -1589.83029085 Force two-norm initial, final = 12.7185 2.17784e-05 Force max component initial, final = 12.0711 1.63194e-05 Final line search alpha, max atom move = 1 1.63194e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3082 | 1.3082 | 1.3082 | 0.0 | 66.42 Neigh | 0.46584 | 0.46584 | 0.46584 | 0.0 | 23.65 Comm | 0.066731 | 0.066731 | 0.066731 | 0.0 | 3.39 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.04 Other | | 0.1278 | | | 6.49 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: 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 = 270 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324420 -1588.6993 -1588.6993 4919.1432 787.79389 -295.01963 14264.655 -1588.6993 0 1324500 -1588.8077 -1588.8077 29.751355 -396.48797 269.86176 215.88028 -1588.8077 0 1324600 -1588.8095 -1588.8095 -24.906328 6.7325158 -68.07695 -13.374549 -1588.8095 0 1324700 -1588.8095 -1588.8095 1.7430024 6.910923 -4.1518531 2.4699373 -1588.8095 0 1324800 -1588.8096 -1588.8096 0.72616459 -2.1920701 1.5638178 2.8067461 -1588.8096 0 1324900 -1588.8096 -1588.8096 -0.22847815 -0.85912893 0.13163094 0.042063517 -1588.8096 0 1325000 -1588.8096 -1588.8096 -0.076216611 -0.029382265 -0.26297405 0.06370648 -1588.8096 0 1325024 -1588.8096 -1588.8096 -0.068009779 0.0025097231 -0.011395018 -0.19514404 -1588.8096 0 Loop time of 1.33317 on 1 procs for 604 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 = -1588.69934061 -1588.80955201 -1588.80955201 Force two-norm initial, final = 17.1122 0.000241225 Force max component initial, final = 16.403 0.000224377 Final line search alpha, max atom move = 1 0.000224377 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8723 | 0.8723 | 0.8723 | 0.0 | 65.43 Neigh | 0.31923 | 0.31923 | 0.31923 | 0.0 | 23.95 Comm | 0.046327 | 0.046327 | 0.046327 | 0.0 | 3.47 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.05 Other | | 0.09453 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 219 Dangerous builds = 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 : 1325024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325024 -1587.5671 -1587.5671 5355.9815 116.16305 32.66987 15919.112 -1587.5671 0 1325100 -1587.6997 -1587.6997 -152.89029 -151.92275 -381.6986 74.950484 -1587.6997 0 1325200 -1587.7015 -1587.7015 30.003016 -43.234328 33.436908 99.806467 -1587.7015 0 1325300 -1587.7016 -1587.7016 -13.198454 -9.967076 -7.3097024 -22.318583 -1587.7016 0 1325400 -1587.7016 -1587.7016 -4.9081747 0.1174502 -13.072727 -1.769247 -1587.7016 0 1325500 -1587.7016 -1587.7016 -0.05412433 0.31924221 0.011253859 -0.49286906 -1587.7016 0 1325600 -1587.7016 -1587.7016 0.10709765 -0.14411948 0.16346981 0.30194261 -1587.7016 0 1325700 -1587.7016 -1587.7016 0.093314266 0.36529384 0.05122436 -0.13657541 -1587.7016 0 1325800 -1587.7016 -1587.7016 0.015357211 0.028594401 -0.048302375 0.065779607 -1587.7016 0 1325900 -1587.7016 -1587.7016 0.0093396353 0.0057805299 0.013328995 0.0089093808 -1587.7016 0 1326000 -1587.7016 -1587.7016 4.7524657e-05 0.00041560757 -0.00012511687 -0.00014791672 -1587.7016 0 1326100 -1587.7016 -1587.7016 0.00010591076 7.954521e-05 7.6833518e-05 0.00016135355 -1587.7016 0 1326162 -1587.7016 -1587.7016 -1.8640076e-07 -2.5032504e-07 -9.5667644e-08 -2.1320959e-07 -1587.7016 0 Loop time of 1.95988 on 1 procs for 1138 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 = -1587.56707104 -1587.70155674 -1587.70155674 Force two-norm initial, final = 19.0699 4.57705e-10 Force max component initial, final = 18.3139 2.88168e-10 Final line search alpha, max atom move = 1 2.88168e-10 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.44 | 1.44 | 1.44 | 0.0 | 73.47 Neigh | 0.26989 | 0.26989 | 0.26989 | 0.0 | 13.77 Comm | 0.07505 | 0.07505 | 0.07505 | 0.0 | 3.83 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.06 Other | | 0.1735 | | | 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: 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 = 249 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 : 1326162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326162 -1586.4772 -1586.4772 5371.5197 -278.78397 212.62466 16180.718 -1586.4772 0 1326200 -1586.6042 -1586.6042 145.63547 119.61124 127.89206 189.40312 -1586.6042 0 1326300 -1586.6117 -1586.6117 -46.013461 141.51627 70.110474 -349.66712 -1586.6117 0 1326400 -1586.6122 -1586.6122 -8.3178895 0.14294623 -9.7315804 -15.365034 -1586.6122 0 1326500 -1586.6122 -1586.6122 -5.2119005 0.25182633 5.0912127 -20.978741 -1586.6122 0 1326600 -1586.6122 -1586.6122 1.8367535 1.6999428 3.7444521 0.06586546 -1586.6122 0 1326700 -1586.6122 -1586.6122 1.3257785 -0.11682618 0.79020358 3.3039581 -1586.6122 0 1326800 -1586.6122 -1586.6122 0.5747686 1.3678229 -0.27485519 0.63133806 -1586.6122 0 1326900 -1586.6122 -1586.6122 -0.7735922 1.1711218 -0.85363134 -2.6382671 -1586.6122 0 1326995 -1586.6122 -1586.6122 0.55501041 0.026292358 0.90199786 0.73674103 -1586.6122 0 Loop time of 1.69981 on 1 procs for 833 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 = -1586.47724597 -1586.61220348 -1586.61220348 Force two-norm initial, final = 19.3711 0.00135608 Force max component initial, final = 18.6246 0.00103873 Final line search alpha, max atom move = 1 0.00103873 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.145 | 1.145 | 1.145 | 0.0 | 67.36 Neigh | 0.33303 | 0.33303 | 0.33303 | 0.0 | 19.59 Comm | 0.072289 | 0.072289 | 0.072289 | 0.0 | 4.25 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.05 Other | | 0.1485 | | | 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: 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 = 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 : 1326995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326995 -1585.4846 -1585.4846 5006.4312 -584.70316 310.81857 15293.178 -1585.4846 0 1327000 -1585.5597 -1585.5597 -9359.8526 -9032.4883 -7878.6296 -11168.44 -1585.5597 0 1327100 -1585.6036 -1585.6036 -169.32968 -22.556561 -37.675652 -447.75683 -1585.6036 0 1327200 -1585.6042 -1585.6042 -1.8002504 -6.4975499 2.4406252 -1.3438265 -1585.6042 0 1327300 -1585.6042 -1585.6042 -7.1400137 -7.6282961 -3.7313324 -10.060412 -1585.6042 0 1327400 -1585.6042 -1585.6042 0.17587107 0.72796284 0.62966085 -0.83001047 -1585.6042 0 1327500 -1585.6042 -1585.6042 -0.011561287 -0.013389901 -0.007852459 -0.013441502 -1585.6042 0 1327600 -1585.6042 -1585.6042 -0.0069606318 0.001926254 -0.015528306 -0.0072798438 -1585.6042 0 1327605 -1585.6042 -1585.6042 -0.0020712531 -0.015355606 0.01247854 -0.0033366928 -1585.6042 0 Loop time of 1.52738 on 1 procs for 610 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 = -1585.48457371 -1585.60421011 -1585.60421011 Force two-norm initial, final = 18.3112 2.57458e-05 Force max component initial, final = 17.6125 1.76954e-05 Final line search alpha, max atom move = 1 1.76954e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93575 | 0.93575 | 0.93575 | 0.0 | 61.26 Neigh | 0.4309 | 0.4309 | 0.4309 | 0.0 | 28.21 Comm | 0.058525 | 0.058525 | 0.058525 | 0.0 | 3.83 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.04 Other | | 0.1013 | | | 6.64 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: 59527 ave 59527 max 59527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59527 Ave neighs/atom = 513.164 Neighbor list builds = 219 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 : 1327605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327605 -1585.9174 -1585.9174 -1443.6881 -310.87223 387.62643 -4407.8186 -1585.9174 0 1327700 -1585.9288 -1585.9288 -217.48072 -446.66039 -148.93611 -56.845669 -1585.9288 0 1327800 -1585.929 -1585.929 -4.3103183 -1.7440739 -6.594998 -4.5918829 -1585.929 0 1327900 -1585.929 -1585.929 1.5627028 1.9180406 1.5756216 1.1944464 -1585.929 0 1328000 -1585.929 -1585.929 -0.36946066 -0.20214147 -0.25891059 -0.64732991 -1585.929 0 1328053 -1585.929 -1585.929 0.0063351491 -0.054737556 0.0047678273 0.068975175 -1585.929 0 Loop time of 0.881247 on 1 procs for 448 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 = -1585.91740731 -1585.92903841 -1585.92903841 Force two-norm initial, final = 5.29737 0.000157677 Force max component initial, final = 5.07897 7.94784e-05 Final line search alpha, max atom move = 1 7.94784e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58914 | 0.58914 | 0.58914 | 0.0 | 66.85 Neigh | 0.1792 | 0.1792 | 0.1792 | 0.0 | 20.33 Comm | 0.03754 | 0.03754 | 0.03754 | 0.0 | 4.26 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.06 Other | | 0.07477 | | | 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: 59527 ave 59527 max 59527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59527 Ave neighs/atom = 513.164 Neighbor list builds = 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 : 1328053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328053 -1584.9427 -1584.9427 4491.2717 -772.71997 475.92011 13770.615 -1584.9427 0 1328100 -1585.0342 -1585.0342 113.83211 48.327205 120.09866 173.07047 -1585.0342 0 1328200 -1585.0385 -1585.0385 -130.80786 10.246302 -146.86675 -255.80313 -1585.0385 0 1328300 -1585.0386 -1585.0386 -23.258579 -73.47796 -13.92951 17.631735 -1585.0386 0 1328400 -1585.0386 -1585.0386 -20.79474 13.184293 -50.340358 -25.228154 -1585.0386 0 1328500 -1585.0386 -1585.0386 -0.037211031 -0.93049044 0.25681021 0.56204714 -1585.0386 0 1328600 -1585.0386 -1585.0386 -0.38469731 -0.11605656 -1.3621347 0.32409937 -1585.0386 0 1328700 -1585.0386 -1585.0386 -0.11140696 -0.11253683 -0.0071748538 -0.21450919 -1585.0386 0 1328800 -1585.0386 -1585.0386 -0.00066917977 -0.00050893199 -6.995053e-05 -0.0014286568 -1585.0386 0 1328900 -1585.0386 -1585.0386 -8.7711334e-08 -3.8643657e-07 -6.5493199e-08 1.8879577e-07 -1585.0386 0 1328983 -1585.0386 -1585.0386 6.7986542e-09 -2.1260909e-08 1.4353382e-08 2.7303489e-08 -1585.0386 0 Loop time of 1.68155 on 1 procs for 930 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 = -1584.94271572 -1585.03864474 -1585.03864474 Force two-norm initial, final = 16.4888 1.01755e-10 Force max component initial, final = 15.8646 3.14546e-11 Final line search alpha, max atom move = 1 3.14546e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2022 | 1.2022 | 1.2022 | 0.0 | 71.49 Neigh | 0.26052 | 0.26052 | 0.26052 | 0.0 | 15.49 Comm | 0.067122 | 0.067122 | 0.067122 | 0.0 | 3.99 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.06 Other | | 0.1506 | | | 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: 59503 ave 59503 max 59503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59503 Ave neighs/atom = 512.957 Neighbor list builds = 246 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328983 -1584.1999 -1584.1999 3791.1023 -884.26331 399.42321 11858.147 -1584.1999 0 1329000 -1584.263 -1584.263 -669.26404 -690.95885 -785.34941 -531.48386 -1584.263 0 1329100 -1584.271 -1584.271 -256.71672 -124.63761 -366.12323 -279.3893 -1584.271 0 1329200 -1584.2723 -1584.2723 -4.1697338 -17.384692 -6.2128887 11.088379 -1584.2723 0 1329300 -1584.2723 -1584.2723 -1.3490508 -0.89592418 -2.4302757 -0.72095241 -1584.2723 0 1329400 -1584.2723 -1584.2723 0.78115731 2.1894553 1.5301799 -1.3761633 -1584.2723 0 1329500 -1584.2723 -1584.2723 -0.47205926 -1.6032439 -0.71992491 0.906991 -1584.2723 0 1329600 -1584.2723 -1584.2723 0.032256411 -0.025472188 0.085438944 0.036802476 -1584.2723 0 1329700 -1584.2723 -1584.2723 0.00095752969 0.0052934947 0.0067453474 -0.0091662531 -1584.2723 0 1329760 -1584.2723 -1584.2723 9.4857985e-07 -1.3112365e-05 -1.2557118e-05 2.8515222e-05 -1584.2723 0 Loop time of 1.36733 on 1 procs for 777 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 = -1584.19993216 -1584.27228094 -1584.27228094 Force two-norm initial, final = 14.2199 9.23398e-08 Force max component initial, final = 13.668 3.28668e-08 Final line search alpha, max atom move = 1 3.28668e-08 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97409 | 0.97409 | 0.97409 | 0.0 | 71.24 Neigh | 0.21903 | 0.21903 | 0.21903 | 0.0 | 16.02 Comm | 0.053471 | 0.053471 | 0.053471 | 0.0 | 3.91 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.06 Other | | 0.1198 | | | 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: 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 = 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 : 1329760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329760 -1583.5825 -1583.5825 3139.7444 -857.98469 356.90142 9920.3164 -1583.5825 0 1329800 -1583.6313 -1583.6313 270.44111 496.60618 63.133115 251.58404 -1583.6313 0 1329900 -1583.6337 -1583.6337 9.7761463 177.7022 29.932419 -178.30618 -1583.6337 0 1330000 -1583.6338 -1583.6338 -53.166294 -77.384115 -51.347666 -30.7671 -1583.6338 0 1330100 -1583.6338 -1583.6338 1.3203838 -0.35400031 1.8565009 2.4586507 -1583.6338 0 1330200 -1583.6338 -1583.6338 -0.048413333 -0.030049791 0.0016483868 -0.11683859 -1583.6338 0 1330300 -1583.6338 -1583.6338 -0.009681387 0.034397123 0.022861557 -0.086302841 -1583.6338 0 1330400 -1583.6338 -1583.6338 -0.0030296205 -0.0072373229 -0.014848911 0.012997372 -1583.6338 0 1330500 -1583.6338 -1583.6338 0.025952553 0.041495463 -0.0026511895 0.039013384 -1583.6338 0 1330600 -1583.6338 -1583.6338 -1.2373927e-05 -3.0800689e-05 -2.0452832e-05 1.4131742e-05 -1583.6338 0 1330700 -1583.6338 -1583.6338 1.4394621e-07 -5.3276604e-07 -9.0482949e-08 1.0550876e-06 -1583.6338 0 1330757 -1583.6338 -1583.6338 1.3135231e-08 1.4230653e-08 2.7126221e-08 -1.9511812e-09 -1583.6338 0 Loop time of 1.68574 on 1 procs for 997 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 = -1583.58253427 -1583.63380093 -1583.63380093 Force two-norm initial, final = 11.9065 4.53727e-11 Force max component initial, final = 11.4392 3.12896e-11 Final line search alpha, max atom move = 1 3.12896e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2118 | 1.2118 | 1.2118 | 0.0 | 71.89 Neigh | 0.26305 | 0.26305 | 0.26305 | 0.0 | 15.60 Comm | 0.064774 | 0.064774 | 0.064774 | 0.0 | 3.84 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.06 Other | | 0.1449 | | | 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: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 229 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330757 -1583.089 -1583.089 2544.1787 -703.8453 319.64941 8016.7321 -1583.089 0 1330800 -1583.1209 -1583.1209 -508.98672 -1063.3242 -331.18378 -132.45222 -1583.1209 0 1330900 -1583.1226 -1583.1226 -62.278777 -67.994407 -17.048653 -101.79327 -1583.1226 0 1331000 -1583.1226 -1583.1226 -3.9140813 -8.7415513 -0.5228353 -2.4778573 -1583.1226 0 1331100 -1583.1226 -1583.1226 1.6396078 -1.5980741 -2.1457161 8.6626136 -1583.1226 0 1331200 -1583.1226 -1583.1226 -0.4365116 0.49065596 -1.5371401 -0.26305063 -1583.1226 0 1331300 -1583.1226 -1583.1226 0.11309478 0.88425208 -0.63817504 0.093207297 -1583.1226 0 1331400 -1583.1226 -1583.1226 0.11377771 -0.68640684 0.80354441 0.22419555 -1583.1226 0 1331500 -1583.1226 -1583.1226 -0.029204028 0.39671458 -0.14607356 -0.33825311 -1583.1226 0 1331600 -1583.1226 -1583.1226 0.037417773 0.02644295 0.047199964 0.038610407 -1583.1226 0 1331700 -1583.1226 -1583.1226 0.00063912164 0.0003344928 0.00069495301 0.0008879191 -1583.1226 0 1331800 -1583.1226 -1583.1226 1.0980754e-05 1.8360892e-05 -5.1608022e-06 1.9742173e-05 -1583.1226 0 1331806 -1583.1226 -1583.1226 3.1105247e-05 4.7215919e-05 -8.9455113e-07 4.6994372e-05 -1583.1226 0 Loop time of 1.74627 on 1 procs for 1049 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 = -1583.08896142 -1583.12259121 -1583.12259121 Force two-norm initial, final = 9.61885 7.7819e-08 Force max component initial, final = 9.24751 5.44829e-08 Final line search alpha, max atom move = 1 5.44829e-08 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3269 | 1.3269 | 1.3269 | 0.0 | 75.99 Neigh | 0.19363 | 0.19363 | 0.19363 | 0.0 | 11.09 Comm | 0.066698 | 0.066698 | 0.066698 | 0.0 | 3.82 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.06 Other | | 0.1577 | | | 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 184 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 : 1331806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331806 -1582.7156 -1582.7156 1897.7207 -586.7948 220.89569 6059.0612 -1582.7156 0 1331900 -1582.7349 -1582.7349 -211.80777 -242.67793 -114.99336 -277.75202 -1582.7349 0 1332000 -1582.7351 -1582.7351 -1.2746563 11.024556 -14.451122 -0.39740232 -1582.7351 0 1332100 -1582.7351 -1582.7351 1.5979552 2.7431245 0.44625505 1.6044861 -1582.7351 0 1332200 -1582.7351 -1582.7351 -0.94615123 -0.54907679 -1.9182846 -0.37109229 -1582.7351 0 1332300 -1582.7351 -1582.7351 0.082850792 -0.26238951 -0.25164047 0.76258235 -1582.7351 0 1332400 -1582.7351 -1582.7351 0.09310818 -0.022905494 0.23403348 0.068196556 -1582.7351 0 1332500 -1582.7351 -1582.7351 -0.028691313 -0.021835433 0.014371581 -0.078610086 -1582.7351 0 1332600 -1582.7351 -1582.7351 0.0018892948 -0.004989207 -0.0016436364 0.012300728 -1582.7351 0 1332700 -1582.7351 -1582.7351 0.00010344612 -5.2820959e-05 0.00027836601 8.479332e-05 -1582.7351 0 1332800 -1582.7351 -1582.7351 3.9026738e-08 1.170921e-07 3.3164364e-08 -3.3176246e-08 -1582.7351 0 1332868 -1582.7351 -1582.7351 -6.43798e-09 -4.6950415e-09 2.4520518e-08 -3.9139416e-08 -1582.7351 0 Loop time of 1.82819 on 1 procs for 1062 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 = -1582.71557687 -1582.73508458 -1582.73508458 Force two-norm initial, final = 7.27416 9.53086e-11 Force max component initial, final = 6.99139 4.5162e-11 Final line search alpha, max atom move = 1 4.5162e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3802 | 1.3802 | 1.3802 | 0.0 | 75.50 Neigh | 0.20572 | 0.20572 | 0.20572 | 0.0 | 11.25 Comm | 0.070141 | 0.070141 | 0.070141 | 0.0 | 3.84 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.06 Other | | 0.1708 | | | 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: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 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 : 1332868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332868 -1582.4584 -1582.4584 1307.1551 -455.11143 191.31768 4185.259 -1582.4584 0 1332900 -1582.4671 -1582.4671 313.84195 521.66495 -98.571956 518.43284 -1582.4671 0 1333000 -1582.4678 -1582.4678 -6.8826698 -43.932227 42.266876 -18.982659 -1582.4678 0 1333100 -1582.4678 -1582.4678 -1.174468 -6.0813429 0.53187975 2.0260593 -1582.4678 0 1333200 -1582.4678 -1582.4678 0.59919235 4.155987 1.0339933 -3.3924032 -1582.4678 0 1333300 -1582.4678 -1582.4678 -0.63282062 -0.44048175 -0.66816512 -0.78981501 -1582.4678 0 1333400 -1582.4678 -1582.4678 0.023846977 0.066897344 0.0067173014 -0.0020737135 -1582.4678 0 1333500 -1582.4678 -1582.4678 0.00061812492 0.0043154094 -0.00019525104 -0.0022657836 -1582.4678 0 1333600 -1582.4678 -1582.4678 4.7940331e-06 -0.00012467693 -9.6473244e-05 0.00023553227 -1582.4678 0 1333700 -1582.4678 -1582.4678 3.9511492e-07 2.0244416e-07 8.7534054e-07 1.0756008e-07 -1582.4678 0 1333749 -1582.4678 -1582.4678 -8.6476647e-09 -7.8851123e-09 -3.759417e-10 -1.768194e-08 -1582.4678 0 Loop time of 1.45089 on 1 procs for 881 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 = -1582.45842646 -1582.4678199 -1582.4678199 Force two-norm initial, final = 5.02981 3.38303e-11 Force max component initial, final = 4.83038 2.04075e-11 Final line search alpha, max atom move = 1 2.04075e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0909 | 1.0909 | 1.0909 | 0.0 | 75.19 Neigh | 0.16971 | 0.16971 | 0.16971 | 0.0 | 11.70 Comm | 0.056868 | 0.056868 | 0.056868 | 0.0 | 3.92 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.06 Other | | 0.1323 | | | 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: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 156 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333749 -1582.3145 -1582.3145 783.87364 -153.47856 109.57673 2395.5227 -1582.3145 0 1333800 -1582.3175 -1582.3175 -115.86054 -164.78502 135.52487 -318.32147 -1582.3175 0 1333900 -1582.3176 -1582.3176 -0.94043465 -5.5323629 -3.0424448 5.7535037 -1582.3176 0 1334000 -1582.3176 -1582.3176 -0.38143677 1.2568671 -2.3555845 -0.04559288 -1582.3176 0 1334100 -1582.3176 -1582.3176 0.039882093 0.20420717 0.16773692 -0.25229781 -1582.3176 0 1334154 -1582.3176 -1582.3176 0.39691935 0.38898902 0.22685588 0.57491314 -1582.3176 0 Loop time of 0.733525 on 1 procs for 405 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 = -1582.31453183 -1582.31756969 -1582.31756969 Force two-norm initial, final = 2.86461 0.00108541 Force max component initial, final = 2.76522 0.000663642 Final line search alpha, max atom move = 1 0.000663642 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51883 | 0.51883 | 0.51883 | 0.0 | 70.73 Neigh | 0.11969 | 0.11969 | 0.11969 | 0.0 | 16.32 Comm | 0.029444 | 0.029444 | 0.029444 | 0.0 | 4.01 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.06 Other | | 0.06504 | | | 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: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 Neighbor list builds = 112 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334154 -1582.283 -1582.283 145.34981 -65.588215 11.669523 489.96812 -1582.283 0 1334200 -1582.2831 -1582.2831 -16.766084 -24.603205 15.637911 -41.332959 -1582.2831 0 1334300 -1582.2831 -1582.2831 -0.49931291 -0.66882383 -0.50207276 -0.32704213 -1582.2831 0 1334400 -1582.2831 -1582.2831 -0.12742644 -0.21205427 0.20627907 -0.37650411 -1582.2831 0 1334500 -1582.2831 -1582.2831 -0.06136983 -0.18482943 0.023197206 -0.022477267 -1582.2831 0 1334600 -1582.2831 -1582.2831 0.046655623 0.066636227 0.021604262 0.051726381 -1582.2831 0 1334700 -1582.2831 -1582.2831 0.00046019491 0.0020763121 -0.00018741932 -0.00050830803 -1582.2831 0 1334800 -1582.2831 -1582.2831 4.2995397e-05 8.6100609e-05 -9.7575592e-05 0.00014046117 -1582.2831 0 1334900 -1582.2831 -1582.2831 -4.6486338e-06 -4.1275226e-06 -9.6776653e-06 -1.4071355e-07 -1582.2831 0 1334932 -1582.2831 -1582.2831 -2.1228855e-07 -2.6122491e-07 -1.8289971e-07 -1.9274104e-07 -1582.2831 0 Loop time of 1.24444 on 1 procs for 778 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 = -1582.28297665 -1582.28312864 -1582.28312864 Force two-norm initial, final = 0.593772 6.60622e-10 Force max component initial, final = 0.565639 3.01575e-10 Final line search alpha, max atom move = 1 3.01575e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0173 | 1.0173 | 1.0173 | 0.0 | 81.75 Neigh | 0.051539 | 0.051539 | 0.051539 | 0.0 | 4.14 Comm | 0.045771 | 0.045771 | 0.045771 | 0.0 | 3.68 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.07 Other | | 0.1287 | | | 10.35 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334932 -1582.3627 -1582.3627 -365.52072 138.79838 -44.687099 -1190.6735 -1582.3627 0 1335000 -1582.3635 -1582.3635 22.184428 14.716395 104.16292 -52.326034 -1582.3635 0 1335100 -1582.3635 -1582.3635 2.648174 10.256376 0.46285301 -2.7747072 -1582.3635 0 1335200 -1582.3635 -1582.3635 -1.400013 -2.9004417 0.030119989 -1.3297174 -1582.3635 0 1335300 -1582.3635 -1582.3635 0.35822463 -1.1041342 0.89848429 1.2803238 -1582.3635 0 1335400 -1582.3635 -1582.3635 0.021967222 -0.69868243 0.073246879 0.69133722 -1582.3635 0 1335500 -1582.3635 -1582.3635 -0.00037722159 -0.00043777104 -0.00012499624 -0.00056889748 -1582.3635 0 1335600 -1582.3635 -1582.3635 -8.3177342e-07 -1.776989e-06 -4.288035e-07 -2.8952776e-07 -1582.3635 0 1335684 -1582.3635 -1582.3635 7.7160253e-08 8.2729888e-08 6.616295e-08 8.258792e-08 -1582.3635 0 Loop time of 1.32751 on 1 procs for 752 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 = -1582.36270151 -1582.3635116 -1582.3635116 Force two-norm initial, final = 1.43234 2.08625e-10 Force max component initial, final = 1.37459 9.55036e-11 Final line search alpha, max atom move = 1 9.55036e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0044 | 1.0044 | 1.0044 | 0.0 | 75.66 Neigh | 0.1461 | 0.1461 | 0.1461 | 0.0 | 11.01 Comm | 0.0504 | 0.0504 | 0.0504 | 0.0 | 3.80 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.06 Other | | 0.1256 | | | 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: 59413 ave 59413 max 59413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59413 Ave neighs/atom = 512.181 Neighbor list builds = 134 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335684 -1582.5546 -1582.5546 -863.8673 357.52604 -68.822999 -2880.3049 -1582.5546 0 1335700 -1582.5587 -1582.5587 -241.3266 -264.22501 -113.38703 -346.36776 -1582.5587 0 1335800 -1582.5594 -1582.5594 36.584516 -13.935088 62.554561 61.134074 -1582.5594 0 1335900 -1582.5594 -1582.5594 -0.4801878 -1.171169 0.10447863 -0.373873 -1582.5594 0 1336000 -1582.5594 -1582.5594 0.0038258925 -0.94299357 -0.61349038 1.5679616 -1582.5594 0 1336100 -1582.5594 -1582.5594 -0.40497047 0.14175084 -0.25341748 -1.1032448 -1582.5594 0 1336200 -1582.5594 -1582.5594 -0.31151665 0.42399628 -0.98649365 -0.37205257 -1582.5594 0 1336300 -1582.5594 -1582.5594 -0.12823536 0.043837559 -0.043791009 -0.38475262 -1582.5594 0 1336400 -1582.5594 -1582.5594 0.0027517134 0.032455451 0.0040299561 -0.028230267 -1582.5594 0 1336500 -1582.5594 -1582.5594 0.00060052645 0.008173169 -0.010709332 0.0043377422 -1582.5594 0 1336600 -1582.5594 -1582.5594 0.0001014895 0.00016093913 0.00022098523 -7.7455853e-05 -1582.5594 0 1336700 -1582.5594 -1582.5594 -2.1310924e-07 -3.0293392e-06 3.7555715e-06 -1.36556e-06 -1582.5594 0 1336782 -1582.5594 -1582.5594 1.218395e-07 2.5072709e-07 3.6463343e-07 -2.4984202e-07 -1582.5594 0 Loop time of 1.74522 on 1 procs for 1098 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 = -1582.55457925 -1582.55938785 -1582.55938785 Force two-norm initial, final = 3.46567 6.23838e-10 Force max component initial, final = 3.32505 4.20891e-10 Final line search alpha, max atom move = 1 4.20891e-10 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3839 | 1.3839 | 1.3839 | 0.0 | 79.30 Neigh | 0.12823 | 0.12823 | 0.12823 | 0.0 | 7.35 Comm | 0.064304 | 0.064304 | 0.064304 | 0.0 | 3.68 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.02 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.06 Other | | 0.1674 | | | 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: 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 = 122 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 : 1336782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336782 -1582.861 -1582.861 -1431.9693 426.90867 -166.68849 -4556.1281 -1582.861 0 1336800 -1582.8713 -1582.8713 59.311455 121.79778 83.685455 -27.548866 -1582.8713 0 1336900 -1582.8729 -1582.8729 -172.36986 -64.71711 -156.74896 -295.64352 -1582.8729 0 1337000 -1582.8732 -1582.8732 -11.610342 -16.766155 7.3894212 -25.454291 -1582.8732 0 1337100 -1582.8732 -1582.8732 0.15947294 0.17863291 1.4222963 -1.1225104 -1582.8732 0 1337200 -1582.8732 -1582.8732 0.018751979 0.66577878 -2.2100553 1.6005324 -1582.8732 0 1337300 -1582.8732 -1582.8732 -0.15121897 -0.14262774 0.072695852 -0.38372502 -1582.8732 0 1337400 -1582.8732 -1582.8732 0.0083779907 0.028501282 -0.094038907 0.090671598 -1582.8732 0 1337500 -1582.8732 -1582.8732 0.0055249043 0.0073119986 0.0018757124 0.0073870017 -1582.8732 0 1337600 -1582.8732 -1582.8732 -0.00025788679 0.0040735273 0.00085096595 -0.0056981536 -1582.8732 0 1337700 -1582.8732 -1582.8732 6.275483e-08 9.8130244e-08 1.3791353e-06 -1.289001e-06 -1582.8732 0 1337751 -1582.8732 -1582.8732 -4.6824036e-07 -6.5183396e-08 -3.0173274e-06 1.6777897e-06 -1582.8732 0 Loop time of 1.66595 on 1 procs for 969 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 = -1582.86095187 -1582.87317253 -1582.87317253 Force two-norm initial, final = 5.46644 4.12682e-09 Force max component initial, final = 5.25902 3.48223e-09 Final line search alpha, max atom move = 1 3.48223e-09 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2284 | 1.2284 | 1.2284 | 0.0 | 73.74 Neigh | 0.22213 | 0.22213 | 0.22213 | 0.0 | 13.33 Comm | 0.064122 | 0.064122 | 0.064122 | 0.0 | 3.85 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.06 Other | | 0.15 | | | 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: 59445 ave 59445 max 59445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59445 Ave neighs/atom = 512.457 Neighbor list builds = 206 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 : 1337751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337751 -1583.2851 -1583.2851 -1959.9356 522.31927 -227.96588 -6174.1602 -1583.2851 0 1337800 -1583.3067 -1583.3067 -350.14358 -595.67601 59.970428 -514.72516 -1583.3067 0 1337900 -1583.308 -1583.308 -0.34124626 -5.4876851 17.426968 -12.963021 -1583.308 0 1338000 -1583.308 -1583.308 -2.391395 -1.2858591 -1.6020211 -4.2863049 -1583.308 0 1338100 -1583.308 -1583.308 -1.7935945 -1.800779 -2.1143656 -1.4656389 -1583.308 0 1338200 -1583.308 -1583.308 -0.042386742 -0.034064245 -0.052518338 -0.040577644 -1583.308 0 1338300 -1583.308 -1583.308 -0.023320763 -0.01262392 -0.020734871 -0.036603497 -1583.308 0 1338400 -1583.308 -1583.308 -0.0036947484 -0.0045779245 -0.0026446514 -0.0038616693 -1583.308 0 1338436 -1583.308 -1583.308 -0.0084837173 -0.002997503 -0.0081138008 -0.014339848 -1583.308 0 Loop time of 1.17901 on 1 procs for 685 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1583.28507952 -1583.30799556 -1583.30799556 Force two-norm initial, final = 7.40324 2.81134e-05 Force max component initial, final = 7.12533 1.6549e-05 Final line search alpha, max atom move = 1 1.6549e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87088 | 0.87088 | 0.87088 | 0.0 | 73.87 Neigh | 0.15486 | 0.15486 | 0.15486 | 0.0 | 13.13 Comm | 0.045324 | 0.045324 | 0.045324 | 0.0 | 3.84 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.06 Other | | 0.1071 | | | 9.08 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: 59405 ave 59405 max 59405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59405 Ave neighs/atom = 512.112 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 : 1338436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338436 -1583.8309 -1583.8309 -2469.5666 635.8116 -304.58901 -7739.9223 -1583.8309 0 1338500 -1583.8661 -1583.8661 -137.23499 67.068329 -515.23045 36.457146 -1583.8661 0 1338600 -1583.8676 -1583.8676 -4.3066594 -77.354959 80.092583 -15.657602 -1583.8676 0 1338700 -1583.8677 -1583.8677 7.4969999 21.280669 15.736837 -14.526506 -1583.8677 0 1338800 -1583.8677 -1583.8677 7.1021408 -0.34937619 11.076066 10.579733 -1583.8677 0 1338900 -1583.8677 -1583.8677 5.8150938 3.2888434 -0.58164508 14.738083 -1583.8677 0 1339000 -1583.8677 -1583.8677 -0.34347036 -0.36741568 -0.4593382 -0.20365721 -1583.8677 0 1339037 -1583.8677 -1583.8677 -0.013814093 -0.033765207 0.0131692 -0.02084627 -1583.8677 0 Loop time of 1.21292 on 1 procs for 601 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 = -1583.83087812 -1583.86767835 -1583.86767835 Force two-norm initial, final = 9.28134 5.84e-05 Force max component initial, final = 8.92998 3.89427e-05 Final line search alpha, max atom move = 1 3.89427e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79052 | 0.79052 | 0.79052 | 0.0 | 65.18 Neigh | 0.27055 | 0.27055 | 0.27055 | 0.0 | 22.31 Comm | 0.050648 | 0.050648 | 0.050648 | 0.0 | 4.18 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.05 Other | | 0.1004 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59453 ave 59453 max 59453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59453 Ave neighs/atom = 512.526 Neighbor list builds = 242 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 : 1339037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339037 -1584.5012 -1584.5012 -2954.1938 691.93078 -327.23295 -9227.2794 -1584.5012 0 1339100 -1584.5534 -1584.5534 103.5501 220.05802 17.640121 72.952158 -1584.5534 0 1339200 -1584.5547 -1584.5547 27.400793 93.685943 -44.458175 32.974612 -1584.5547 0 1339300 -1584.5547 -1584.5547 3.4373569 -3.8897849 -7.2831519 21.485008 -1584.5547 0 1339400 -1584.5547 -1584.5547 1.1660242 3.0608939 6.6885801 -6.2514016 -1584.5547 0 1339500 -1584.5547 -1584.5547 6.299996 13.943503 -0.16708125 5.1235667 -1584.5547 0 1339600 -1584.5547 -1584.5547 0.38295289 3.4880985 -1.9130933 -0.42614651 -1584.5547 0 1339700 -1584.5547 -1584.5547 0.28329476 0.023461296 0.48135228 0.34507071 -1584.5547 0 1339800 -1584.5547 -1584.5547 -0.00070434292 0.0066977167 -0.0044776596 -0.0043330859 -1584.5547 0 1339900 -1584.5547 -1584.5547 0.00012377807 0.0002301035 9.8882497e-05 4.2348215e-05 -1584.5547 0 1340000 -1584.5547 -1584.5547 0.0001262745 4.0180761e-05 0.00019016026 0.00014848247 -1584.5547 0 1340100 -1584.5547 -1584.5547 4.9581734e-07 1.1551939e-05 1.7686261e-05 -2.7750747e-05 -1584.5547 0 1340144 -1584.5547 -1584.5547 -1.6284561e-09 -2.9035058e-07 -1.3762785e-08 2.9922799e-07 -1584.5547 0 Loop time of 1.97338 on 1 procs for 1107 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 = -1584.50118542 -1584.55473056 -1584.55473056 Force two-norm initial, final = 11.0602 1.29107e-09 Force max component initial, final = 10.6426 3.45125e-10 Final line search alpha, max atom move = 1 3.45125e-10 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4271 | 1.4271 | 1.4271 | 0.0 | 72.32 Neigh | 0.28759 | 0.28759 | 0.28759 | 0.0 | 14.57 Comm | 0.079944 | 0.079944 | 0.079944 | 0.0 | 4.05 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.01 Modify | 0.0011861 | 0.0011861 | 0.0011861 | 0.0 | 0.06 Other | | 0.1773 | | | 8.98 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: 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 = 260 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340144 -1585.2971 -1585.2971 -3446.1368 678.63428 -409.71072 -10607.334 -1585.2971 0 1340200 -1585.3669 -1585.3669 -171.99779 -275.6645 327.52489 -567.85375 -1585.3669 0 1340300 -1585.3694 -1585.3694 -24.62761 103.87598 -98.434536 -79.32428 -1585.3694 0 1340400 -1585.3694 -1585.3694 -19.581974 52.334852 -94.291018 -16.789755 -1585.3694 0 1340500 -1585.3694 -1585.3694 0.61031371 0.67851405 0.54725545 0.60517161 -1585.3694 0 1340600 -1585.3694 -1585.3694 1.2111756 -1.7548909 2.0337002 3.3547175 -1585.3694 0 1340700 -1585.3694 -1585.3694 0.021896789 0.014550255 0.033454372 0.01768574 -1585.3694 0 1340784 -1585.3694 -1585.3694 0.00014067941 -0.0013216534 0.0010037515 0.00073994013 -1585.3694 0 Loop time of 1.16738 on 1 procs for 640 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 = -1585.29711158 -1585.36941925 -1585.36941925 Force two-norm initial, final = 12.7093 4.07534e-06 Force max component initial, final = 12.2295 1.52298e-06 Final line search alpha, max atom move = 1 1.52298e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80308 | 0.80308 | 0.80308 | 0.0 | 68.79 Neigh | 0.21739 | 0.21739 | 0.21739 | 0.0 | 18.62 Comm | 0.047095 | 0.047095 | 0.047095 | 0.0 | 4.03 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.06 Other | | 0.09897 | | | 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: 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 = 203 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340784 -1586.2114 -1586.2114 -3881.3419 614.29029 -393.87933 -11864.437 -1586.2114 0 1340800 -1586.2898 -1586.2898 -854.92953 91.295322 654.70577 -3310.7897 -1586.2898 0 1340900 -1586.3022 -1586.3022 -42.668375 -41.464883 -59.611163 -26.929078 -1586.3022 0 1341000 -1586.3024 -1586.3024 -4.2407036 2.640908 -18.708613 3.3455941 -1586.3024 0 1341100 -1586.3024 -1586.3024 5.5864028 6.0433006 1.3115967 9.4043112 -1586.3024 0 1341200 -1586.3024 -1586.3024 0.53599146 -0.47306345 0.86582768 1.2152102 -1586.3024 0 1341300 -1586.3024 -1586.3024 -0.50213313 -0.38329539 -0.25416742 -0.86893659 -1586.3024 0 1341400 -1586.3024 -1586.3024 0.0042176224 -0.011402098 0.0051818699 0.018873096 -1586.3024 0 1341500 -1586.3024 -1586.3024 -1.2238571e-07 -2.7553215e-06 2.6584207e-06 -2.7025629e-07 -1586.3024 0 1341563 -1586.3024 -1586.3024 -3.603243e-07 -1.0649439e-06 1.9166091e-06 -1.9326381e-06 -1586.3024 0 Loop time of 1.39957 on 1 procs for 779 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1586.21142265 -1586.30243203 -1586.30243203 Force two-norm initial, final = 14.1995 3.41099e-09 Force max component initial, final = 13.6727 2.22726e-09 Final line search alpha, max atom move = 1 2.22726e-09 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98103 | 0.98103 | 0.98103 | 0.0 | 70.09 Neigh | 0.24308 | 0.24308 | 0.24308 | 0.0 | 17.37 Comm | 0.055864 | 0.055864 | 0.055864 | 0.0 | 3.99 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.06 Other | | 0.1186 | | | 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: 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 = 224 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 : 1341563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341563 -1587.2216 -1587.2216 -4136.5792 450.12537 -353.08985 -12506.773 -1587.2216 0 1341600 -1587.3203 -1587.3203 947.34184 2365.1607 2593.7615 -2116.8968 -1587.3203 0 1341700 -1587.3258 -1587.3258 -79.233365 -163.86008 36.778973 -110.61899 -1587.3258 0 1341800 -1587.3264 -1587.3264 22.888337 12.456539 32.8202 23.388272 -1587.3264 0 1341900 -1587.3265 -1587.3265 3.4613104 3.4592647 3.614068 3.3105985 -1587.3265 0 1342000 -1587.3265 -1587.3265 -8.3226617 -9.5013912 6.2749934 -21.741587 -1587.3265 0 1342100 -1587.3265 -1587.3265 -0.25698113 -0.21412031 -0.26594657 -0.29087652 -1587.3265 0 1342200 -1587.3265 -1587.3265 -0.018237831 -0.017905183 -0.040945686 0.0041373761 -1587.3265 0 1342300 -1587.3265 -1587.3265 0.00035483964 -0.048413093 0.054359881 -0.0048822691 -1587.3265 0 1342400 -1587.3265 -1587.3265 -1.4873505e-05 -3.8520062e-05 0.00015484947 -0.00016094992 -1587.3265 0 1342500 -1587.3265 -1587.3265 6.1615096e-07 6.8337874e-07 6.5498733e-07 5.1008681e-07 -1587.3265 0 1342600 -1587.3265 -1587.3265 7.148116e-08 3.9746118e-08 -1.0207052e-07 2.7676788e-07 -1587.3265 0 1342626 -1587.3265 -1587.3265 -1.8924506e-09 -1.9901723e-08 -3.7259277e-09 1.7950299e-08 -1587.3265 0 Loop time of 1.89058 on 1 procs for 1063 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 = -1587.22155997 -1587.32647534 -1587.32647534 Force two-norm initial, final = 14.9736 4.48254e-11 Force max component initial, final = 14.4058 2.29093e-11 Final line search alpha, max atom move = 1 2.29093e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.387 | 1.387 | 1.387 | 0.0 | 73.37 Neigh | 0.25948 | 0.25948 | 0.25948 | 0.0 | 13.72 Comm | 0.073454 | 0.073454 | 0.073454 | 0.0 | 3.89 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.02 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.06 Other | | 0.1692 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 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 : 1342626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342626 -1588.2786 -1588.2786 -4234.3014 185.79465 -258.66802 -12630.031 -1588.2786 0 1342700 -1588.385 -1588.385 -399.40681 -568.29695 -480.40999 -149.51349 -1588.385 0 1342800 -1588.3876 -1588.3876 -7.4576945 -37.26966 2.7171486 12.179428 -1588.3876 0 1342900 -1588.3876 -1588.3876 4.3871668 5.2520793 -0.32812975 8.2375508 -1588.3876 0 1343000 -1588.3876 -1588.3876 -0.26296485 -0.75503947 0.26775053 -0.30160559 -1588.3876 0 1343100 -1588.3876 -1588.3876 -0.028319056 -0.61841348 -0.010722699 0.54417901 -1588.3876 0 1343200 -1588.3876 -1588.3876 0.040899247 0.082916222 0.21049695 -0.17071543 -1588.3876 0 1343300 -1588.3876 -1588.3876 -0.22215946 0.091414559 -0.019867754 -0.73802517 -1588.3876 0 1343400 -1588.3876 -1588.3876 -0.1224547 -0.13081783 -0.12705757 -0.1094887 -1588.3876 0 1343500 -1588.3876 -1588.3876 -0.025007724 0.022428203 -0.035460527 -0.061990849 -1588.3876 0 1343600 -1588.3876 -1588.3876 -1.6544695e-05 -9.6091109e-06 8.5339755e-06 -4.8558951e-05 -1588.3876 0 1343700 -1588.3876 -1588.3876 -3.7630653e-07 9.8843037e-06 -2.9149221e-06 -8.0983011e-06 -1588.3876 0 1343798 -1588.3876 -1588.3876 -5.1634646e-09 -1.3410893e-08 -1.0477744e-08 8.3982435e-09 -1588.3876 0 Loop time of 2.49509 on 1 procs for 1172 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 = -1588.27856958 -1588.3876454 -1588.3876454 Force two-norm initial, final = 15.1191 4.3026e-11 Force max component initial, final = 14.5403 1.54295e-11 Final line search alpha, max atom move = 1 1.54295e-11 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9122 | 1.9122 | 1.9122 | 0.0 | 76.64 Neigh | 0.26026 | 0.26026 | 0.26026 | 0.0 | 10.43 Comm | 0.11059 | 0.11059 | 0.11059 | 0.0 | 4.43 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.01 Modify | 0.0012872 | 0.0012872 | 0.0012872 | 0.0 | 0.05 Other | | 0.2105 | | | 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: 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 = 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 : 1343798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343798 -1589.2991 -1589.2991 -3985.8628 -148.80816 -45.93588 -11762.844 -1589.2991 0 1343800 -1589.3042 -1589.3042 -1892.0662 -2862.106 -2921.8864 107.79371 -1589.3042 0 1343900 -1589.3945 -1589.3945 -12.6454 -91.165785 193.04918 -139.81959 -1589.3945 0 1344000 -1589.3948 -1589.3948 -11.021555 -65.69005 20.611076 12.01431 -1589.3948 0 1344100 -1589.3948 -1589.3948 12.943823 22.555695 -21.377061 37.652834 -1589.3948 0 1344200 -1589.3948 -1589.3948 1.0792466 -0.947168 1.1275158 3.0573921 -1589.3948 0 1344300 -1589.3948 -1589.3948 -0.45646372 -0.44604183 -0.34151349 -0.58183584 -1589.3948 0 1344400 -1589.3948 -1589.3948 0.091465924 0.12301613 0.38140728 -0.23002564 -1589.3948 0 1344500 -1589.3948 -1589.3948 0.052179446 -0.019684241 0.12079415 0.05542843 -1589.3948 0 1344600 -1589.3948 -1589.3948 -0.06123892 -0.041731291 -0.056253781 -0.085731689 -1589.3948 0 1344668 -1589.3948 -1589.3948 0.0056078444 0.017921267 0.019391837 -0.02048957 -1589.3948 0 Loop time of 2.23571 on 1 procs for 870 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 = -1589.29914481 -1589.39481916 -1589.39481916 Force two-norm initial, final = 14.0874 5.26156e-05 Force max component initial, final = 13.535 2.35784e-05 Final line search alpha, max atom move = 1 2.35784e-05 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3612 | 1.3612 | 1.3612 | 0.0 | 60.89 Neigh | 0.51998 | 0.51998 | 0.51998 | 0.0 | 23.26 Comm | 0.10656 | 0.10656 | 0.10656 | 0.0 | 4.77 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.04 Other | | 0.2468 | | | 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: 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 = 306 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 : 1344668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344668 -1590.1546 -1590.1546 -3300.6404 -634.46854 307.48288 -9574.9356 -1590.1546 0 1344700 -1590.2127 -1590.2127 -709.34129 -1588.9902 -232.54817 -306.48555 -1590.2127 0 1344800 -1590.2175 -1590.2175 -4.5093572 61.051295 -114.79642 40.217049 -1590.2175 0 1344900 -1590.2176 -1590.2176 1.1533427 1.4206602 -3.8898888 5.9292568 -1590.2176 0 1345000 -1590.2176 -1590.2176 17.814314 -0.58096233 33.758187 20.265716 -1590.2176 0 1345100 -1590.2177 -1590.2177 4.7945097 6.6014773 2.6541419 5.1279098 -1590.2177 0 1345200 -1590.2177 -1590.2177 -0.48156026 -0.23074913 -0.840707 -0.37322464 -1590.2177 0 1345300 -1590.2177 -1590.2177 -0.018382972 -0.30156356 0.048043204 0.19837144 -1590.2177 0 1345400 -1590.2177 -1590.2177 0.061427551 0.083458447 0.020691876 0.080132331 -1590.2177 0 1345500 -1590.2177 -1590.2177 0.0037736688 -0.020285482 0.013732332 0.017874157 -1590.2177 0 1345600 -1590.2177 -1590.2177 1.1344077e-05 8.381132e-05 -0.0001317805 8.2001412e-05 -1590.2177 0 1345700 -1590.2177 -1590.2177 2.8662674e-06 3.7689185e-06 1.7320079e-06 3.0978758e-06 -1590.2177 0 1345800 -1590.2177 -1590.2177 -2.2287789e-07 1.0595532e-06 -1.0204258e-06 -7.0776107e-07 -1590.2177 0 1345887 -1590.2177 -1590.2177 -1.3528792e-08 -4.161193e-09 -1.526432e-08 -2.1160864e-08 -1590.2177 0 Loop time of 2.29959 on 1 procs for 1219 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 = -1590.15457792 -1590.2176508 -1590.2176508 Force two-norm initial, final = 11.4997 5.87565e-11 Force max component initial, final = 11.0124 2.43396e-11 Final line search alpha, max atom move = 1 2.43396e-11 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7428 | 1.7428 | 1.7428 | 0.0 | 75.79 Neigh | 0.26737 | 0.26737 | 0.26737 | 0.0 | 11.63 Comm | 0.081477 | 0.081477 | 0.081477 | 0.0 | 3.54 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.01 Modify | 0.0012989 | 0.0012989 | 0.0012989 | 0.0 | 0.06 Other | | 0.2063 | | | 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: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 248 Dangerous builds = 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 : 1345887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345887 -1590.692 -1590.692 -2042.9821 -1114.246 777.6408 -5792.3411 -1590.692 0 1345900 -1590.7103 -1590.7103 64.531889 483.90426 -354.57046 64.26186 -1590.7103 0 1346000 -1590.7147 -1590.7147 -125.44254 -142.39121 -25.842867 -208.09354 -1590.7147 0 1346100 -1590.7147 -1590.7147 -3.5638815 -2.6091657 1.2919749 -9.3744536 -1590.7147 0 1346200 -1590.7147 -1590.7147 -9.3745481 -3.9989793 -14.739667 -9.3849979 -1590.7147 0 1346300 -1590.7147 -1590.7147 0.37487157 0.12226759 0.57206069 0.43028641 -1590.7147 0 1346400 -1590.7147 -1590.7147 0.074775699 0.13356909 -0.0077758993 0.098533908 -1590.7147 0 1346427 -1590.7147 -1590.7147 -0.34187184 -0.60732467 -0.1966136 -0.22167723 -1590.7147 0 Loop time of 1.07785 on 1 procs for 540 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 = -1590.69195087 -1590.71474723 -1590.71474723 Force two-norm initial, final = 7.12056 0.000932361 Force max component initial, final = 6.65951 0.000698099 Final line search alpha, max atom move = 1 0.000698099 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73089 | 0.73089 | 0.73089 | 0.0 | 67.81 Neigh | 0.20805 | 0.20805 | 0.20805 | 0.0 | 19.30 Comm | 0.052453 | 0.052453 | 0.052453 | 0.0 | 4.87 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.06 Other | | 0.08571 | | | 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: 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 = 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 : 1346427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346427 -1590.7991 -1590.7991 -430.50261 -1576.6201 1293.6912 -1008.5789 -1590.7991 0 1346500 -1590.7998 -1590.7998 -20.129708 13.952562 -65.911059 -8.4306262 -1590.7998 0 1346600 -1590.7998 -1590.7998 -1.6409524 -1.7169168 -1.7676572 -1.4382832 -1590.7998 0 1346700 -1590.7998 -1590.7998 -3.1323251 -4.3566669 -1.1922729 -3.8480355 -1590.7998 0 1346800 -1590.7998 -1590.7998 0.0028444936 0.0067549659 0.013685448 -0.011906933 -1590.7998 0 1346900 -1590.7998 -1590.7998 0.0065970501 -0.10973909 0.034142961 0.095387283 -1590.7998 0 1347000 -1590.7998 -1590.7998 0.031601377 0.04479696 0.021185914 0.028821258 -1590.7998 0 1347100 -1590.7998 -1590.7998 -0.0056567627 -0.014465373 -0.0045676466 0.0020627315 -1590.7998 0 1347200 -1590.7998 -1590.7998 -0.00019056862 -0.00072173984 0.00017694006 -2.6906067e-05 -1590.7998 0 1347300 -1590.7998 -1590.7998 -8.169898e-08 -3.5212017e-07 2.2275698e-07 -1.1573375e-07 -1590.7998 0 1347338 -1590.7998 -1590.7998 -4.881904e-08 -2.4073738e-08 -6.3754144e-08 -5.8629237e-08 -1590.7998 0 Loop time of 1.43543 on 1 procs for 911 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.79905696 -1590.7998289 -1590.7998289 Force two-norm initial, final = 2.63639 1.72551e-10 Force max component initial, final = 1.81227 7.32734e-11 Final line search alpha, max atom move = 1 7.32734e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.16 | 1.16 | 1.16 | 0.0 | 80.81 Neigh | 0.083169 | 0.083169 | 0.083169 | 0.0 | 5.79 Comm | 0.052137 | 0.052137 | 0.052137 | 0.0 | 3.63 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.07 Other | | 0.139 | | | 9.68 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: 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 = 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 : 1347338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347338 -1590.4851 -1590.4851 1284.4056 -1842.6411 1771.2227 3924.6351 -1590.4851 0 1347400 -1590.4946 -1590.4946 -39.227024 -49.44551 -44.425979 -23.809582 -1590.4946 0 1347500 -1590.4949 -1590.4949 -4.0929876 -3.8907591 -3.7520579 -4.6361457 -1590.4949 0 1347600 -1590.4949 -1590.4949 -0.89890114 -0.25843521 -1.7511965 -0.68707175 -1590.4949 0 1347700 -1590.4949 -1590.4949 0.51985175 0.60939833 -0.18854314 1.1387001 -1590.4949 0 1347800 -1590.4949 -1590.4949 0.10616667 0.068775898 -0.10581359 0.35553771 -1590.4949 0 1347900 -1590.4949 -1590.4949 0.060428017 0.21017288 -0.22012606 0.19123723 -1590.4949 0 1348000 -1590.4949 -1590.4949 0.0048123076 0.0054084822 -0.0064240718 0.015452512 -1590.4949 0 1348081 -1590.4949 -1590.4949 -0.00042583497 0.0031054938 0.0056066872 -0.009989686 -1590.4949 0 Loop time of 1.4716 on 1 procs for 743 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 = -1590.48511412 -1590.49493792 -1590.49493792 Force two-norm initial, final = 5.54849 1.46317e-05 Force max component initial, final = 4.51106 1.14818e-05 Final line search alpha, max atom move = 1 1.14818e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1283 | 1.1283 | 1.1283 | 0.0 | 76.67 Neigh | 0.14602 | 0.14602 | 0.14602 | 0.0 | 9.92 Comm | 0.048714 | 0.048714 | 0.048714 | 0.0 | 3.31 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.05 Other | | 0.1476 | | | 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: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 140 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348081 -1589.8764 -1589.8764 2572.4327 -1971.4514 2045.1353 7643.6141 -1589.8764 0 1348100 -1589.9067 -1589.9067 213.88398 211.03863 -193.95229 624.5656 -1589.9067 0 1348200 -1589.9113 -1589.9113 -54.921625 -79.913268 -69.307379 -15.544226 -1589.9113 0 1348300 -1589.9114 -1589.9114 -8.9564217 -26.272995 22.124133 -22.720403 -1589.9114 0 1348400 -1589.9114 -1589.9114 -3.4599344 -9.7678844 12.291745 -12.903664 -1589.9114 0 1348500 -1589.9114 -1589.9114 2.4552645 9.0775921 -2.515977 0.80417848 -1589.9114 0 1348600 -1589.9114 -1589.9114 0.0068633233 0.0041683095 -0.028492002 0.044913662 -1589.9114 0 1348700 -1589.9114 -1589.9114 0.0014813205 -0.0030177805 -0.0025593597 0.010021102 -1589.9114 0 1348800 -1589.9114 -1589.9114 -0.0055430682 -0.010239492 -0.0011537399 -0.0052359726 -1589.9114 0 1348900 -1589.9114 -1589.9114 3.7331039e-06 3.8644018e-06 3.7823766e-06 3.5525334e-06 -1589.9114 0 1348963 -1589.9114 -1589.9114 -9.7236996e-08 -1.9043352e-07 1.1113421e-08 -1.1239089e-07 -1589.9114 0 Loop time of 1.82706 on 1 procs for 882 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 = -1589.87635979 -1589.91144773 -1589.91144773 Force two-norm initial, final = 9.73283 3.27546e-10 Force max component initial, final = 8.78681 2.1901e-10 Final line search alpha, max atom move = 1 2.1901e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3959 | 1.3959 | 1.3959 | 0.0 | 76.40 Neigh | 0.19486 | 0.19486 | 0.19486 | 0.0 | 10.67 Comm | 0.062487 | 0.062487 | 0.062487 | 0.0 | 3.42 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.05 Other | | 0.1726 | | | 9.45 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: 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 = 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 : 1348963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348963 -1589.1347 -1589.1347 3362.4917 -1811.4594 2083.3423 9815.5922 -1589.1347 0 1349000 -1589.1865 -1589.1865 83.939005 -146.45106 -182.95482 581.22289 -1589.1865 0 1349100 -1589.1892 -1589.1892 32.801442 29.529418 22.310558 46.564351 -1589.1892 0 1349200 -1589.1894 -1589.1894 -21.414646 9.3675366 1.1966556 -74.80813 -1589.1894 0 1349300 -1589.1894 -1589.1894 0.82307683 3.0668637 -3.8276453 3.2300121 -1589.1894 0 1349400 -1589.1894 -1589.1894 0.23123878 -0.13466853 0.25808498 0.57029991 -1589.1894 0 1349500 -1589.1894 -1589.1894 -0.35197112 -0.099315795 -0.82837546 -0.12822211 -1589.1894 0 1349600 -1589.1894 -1589.1894 -0.033647827 0.031354936 -0.067519351 -0.064779068 -1589.1894 0 1349700 -1589.1894 -1589.1894 -3.3774774e-06 -6.7558803e-05 -0.00047093247 0.00052835884 -1589.1894 0 1349800 -1589.1894 -1589.1894 3.9968971e-08 -1.9379894e-08 7.2033238e-09 1.3208348e-07 -1589.1894 0 1349834 -1589.1894 -1589.1894 3.7648362e-07 -8.6738299e-08 9.0001063e-07 3.1617852e-07 -1589.1894 0 Loop time of 1.95088 on 1 procs for 871 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 = -1589.13472566 -1589.18940086 -1589.18940086 Force two-norm initial, final = 12.1807 1.10436e-09 Force max component initial, final = 11.2864 1.03511e-09 Final line search alpha, max atom move = 1 1.03511e-09 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3655 | 1.3655 | 1.3655 | 0.0 | 69.99 Neigh | 0.27987 | 0.27987 | 0.27987 | 0.0 | 14.35 Comm | 0.11602 | 0.11602 | 0.11602 | 0.0 | 5.95 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.05 Other | | 0.1882 | | | 9.65 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: 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 = 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 : 1349834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349834 -1588.3812 -1588.3812 3524.8536 -1695.3737 1924.9954 10344.939 -1588.3812 0 1349900 -1588.439 -1588.439 249.5441 34.544631 309.57049 404.51719 -1588.439 0 1350000 -1588.4406 -1588.4406 -112.36392 -28.196469 -254.5149 -54.380388 -1588.4406 0 1350100 -1588.4406 -1588.4406 -14.10965 -41.687051 1.0712231 -1.713121 -1588.4406 0 1350200 -1588.4406 -1588.4406 -1.4198335 -1.8924566 -0.03411775 -2.3329263 -1588.4406 0 1350300 -1588.4406 -1588.4406 0.41343871 -1.3309904 -0.28383558 2.8551421 -1588.4406 0 1350400 -1588.4406 -1588.4406 0.50773896 0.1527904 0.87287682 0.49754965 -1588.4406 0 1350500 -1588.4406 -1588.4406 0.062384008 0.062148964 0.040236135 0.084766925 -1588.4406 0 1350600 -1588.4406 -1588.4406 0.14251832 0.086039999 0.17114862 0.17036634 -1588.4406 0 1350647 -1588.4406 -1588.4406 0.0013214011 0.0075346339 0.0052586092 -0.0088290398 -1588.4406 0 Loop time of 1.79287 on 1 procs for 813 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 = -1588.38123747 -1588.44060649 -1588.44060649 Force two-norm initial, final = 12.7351 6.36826e-05 Force max component initial, final = 11.8989 1.23237e-05 Final line search alpha, max atom move = 1 1.23237e-05 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2952 | 1.2952 | 1.2952 | 0.0 | 72.24 Neigh | 0.26317 | 0.26317 | 0.26317 | 0.0 | 14.68 Comm | 0.067109 | 0.067109 | 0.067109 | 0.0 | 3.74 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.06 Other | | 0.1661 | | | 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: 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 = 195 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350647 -1587.6896 -1587.6896 3328.5404 -1527.3389 1676.0601 9836.9 -1587.6896 0 1350700 -1587.7401 -1587.7401 7.3251902 86.989896 -76.269308 11.254983 -1587.7401 0 1350800 -1587.7421 -1587.7421 -4.874888 2.9168696 -1.272252 -16.269282 -1587.7421 0 1350900 -1587.7422 -1587.7422 4.4030114 2.979833 7.6159659 2.6132351 -1587.7422 0 1351000 -1587.7422 -1587.7422 1.6193584 -0.46915646 0.42260258 4.9046291 -1587.7422 0 1351100 -1587.7422 -1587.7422 0.2347638 0.57367593 0.23593179 -0.10531633 -1587.7422 0 1351200 -1587.7422 -1587.7422 0.056916359 -0.13276592 0.030147601 0.2733674 -1587.7422 0 1351300 -1587.7422 -1587.7422 0.045280591 -0.16923663 0.12820087 0.17687753 -1587.7422 0 1351400 -1587.7422 -1587.7422 0.023195406 0.034504734 -0.05173262 0.086814105 -1587.7422 0 1351500 -1587.7422 -1587.7422 0.0019264537 0.0030662638 0.00066947696 0.0020436205 -1587.7422 0 1351600 -1587.7422 -1587.7422 3.0510163e-06 4.7680825e-06 4.1895943e-06 1.953721e-07 -1587.7422 0 1351700 -1587.7422 -1587.7422 3.7978241e-07 6.1704925e-07 3.424971e-07 1.7980087e-07 -1587.7422 0 1351800 -1587.7422 -1587.7422 -6.3071289e-08 -5.1421319e-08 -8.3600965e-08 -5.4191584e-08 -1587.7422 0 1351823 -1587.7422 -1587.7422 7.3930198e-10 -5.5230982e-09 4.3666459e-09 3.3743582e-09 -1587.7422 0 Loop time of 2.37346 on 1 procs for 1176 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 = -1587.68957251 -1587.74215912 -1587.74215912 Force two-norm initial, final = 12.0554 2.00791e-11 Force max component initial, final = 11.3185 6.35773e-12 Final line search alpha, max atom move = 1 6.35773e-12 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7986 | 1.7986 | 1.7986 | 0.0 | 75.78 Neigh | 0.24293 | 0.24293 | 0.24293 | 0.0 | 10.24 Comm | 0.090009 | 0.090009 | 0.090009 | 0.0 | 3.79 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.01 Modify | 0.0015266 | 0.0015266 | 0.0015266 | 0.0 | 0.06 Other | | 0.2401 | | | 10.11 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: 59700 ave 59700 max 59700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59700 Ave neighs/atom = 514.655 Neighbor list builds = 191 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 : 1351823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351823 -1587.0961 -1587.0961 2875.8251 -1262.4081 1396.1597 8493.7235 -1587.0961 0 1351900 -1587.1349 -1587.1349 29.849306 82.406262 -4.3878094 11.529467 -1587.1349 0 1352000 -1587.1359 -1587.1359 -7.1796627 0.69584817 -18.036804 -4.1980328 -1587.1359 0 1352100 -1587.1359 -1587.1359 7.526603 25.413049 2.9488457 -5.7820857 -1587.1359 0 1352200 -1587.1359 -1587.1359 0.39051144 1.3182079 1.1191368 -1.2658104 -1587.1359 0 1352300 -1587.1359 -1587.1359 -0.36967186 -0.0031563023 -0.23587748 -0.8699818 -1587.1359 0 1352400 -1587.1359 -1587.1359 0.018189009 -0.0035993113 -0.017483131 0.075649471 -1587.1359 0 1352500 -1587.1359 -1587.1359 0.0046621722 0.0004483192 0.014592917 -0.0010547198 -1587.1359 0 1352600 -1587.1359 -1587.1359 3.26202e-07 1.0777225e-06 -1.1553079e-07 1.6414291e-08 -1587.1359 0 1352609 -1587.1359 -1587.1359 -3.004906e-07 5.6706154e-07 -6.8383211e-07 -7.8470123e-07 -1587.1359 0 Loop time of 1.67131 on 1 procs for 786 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 = -1587.09608228 -1587.13587322 -1587.13587322 Force two-norm initial, final = 10.3951 5.28257e-09 Force max component initial, final = 9.77632 1.18033e-09 Final line search alpha, max atom move = 1 1.18033e-09 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1792 | 1.1792 | 1.1792 | 0.0 | 70.56 Neigh | 0.25959 | 0.25959 | 0.25959 | 0.0 | 15.53 Comm | 0.062758 | 0.062758 | 0.062758 | 0.0 | 3.76 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.06 Other | | 0.1686 | | | 10.09 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: 59596 ave 59596 max 59596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59596 Ave neighs/atom = 513.759 Neighbor list builds = 173 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 : 1352609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352609 -1586.6186 -1586.6186 2339.21 -983.45497 1092.0625 6909.0223 -1586.6186 0 1352700 -1586.6447 -1586.6447 -194.41627 -194.48175 8.4047306 -397.17179 -1586.6447 0 1352800 -1586.645 -1586.645 7.5399663 24.983989 -20.538878 18.174788 -1586.645 0 1352900 -1586.645 -1586.645 -4.3422378 -1.5165303 1.5996129 -13.109796 -1586.645 0 1353000 -1586.645 -1586.645 7.0708085 8.271841 9.53633 3.4042544 -1586.645 0 1353082 -1586.645 -1586.645 -0.34618546 0.28748959 -1.23406 -0.091985952 -1586.645 0 Loop time of 1.12503 on 1 procs for 473 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1586.6185891 -1586.64498787 -1586.64498787 Force two-norm initial, final = 8.43778 0.00171088 Force max component initial, final = 7.95469 0.00142115 Final line search alpha, max atom move = 1 0.00142115 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71563 | 0.71563 | 0.71563 | 0.0 | 63.61 Neigh | 0.26434 | 0.26434 | 0.26434 | 0.0 | 23.50 Comm | 0.046798 | 0.046798 | 0.046798 | 0.0 | 4.16 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.05 Other | | 0.09758 | | | 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: 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 = 209 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353082 -1586.2646 -1586.2646 1750.5249 -727.5826 807.69007 5171.4673 -1586.2646 0 1353100 -1586.2774 -1586.2774 142.71299 384.36536 -181.81821 225.59182 -1586.2774 0 1353200 -1586.2793 -1586.2793 -23.11858 -32.902863 -12.337528 -24.115348 -1586.2793 0 1353300 -1586.2793 -1586.2793 -4.0517478 -13.173294 -10.654139 11.67219 -1586.2793 0 1353400 -1586.2793 -1586.2793 0.93913501 1.1329371 1.1158753 0.56859263 -1586.2793 0 1353500 -1586.2793 -1586.2793 0.98982408 0.68230235 1.3402711 0.94689883 -1586.2793 0 1353600 -1586.2793 -1586.2793 -0.06738038 -0.047683287 0.011439436 -0.16589729 -1586.2793 0 1353700 -1586.2793 -1586.2793 -4.6428726e-05 -0.0026020533 -0.0030520957 0.0055148628 -1586.2793 0 1353800 -1586.2793 -1586.2793 0.00013585473 0.00011223591 0.00015737257 0.00013795572 -1586.2793 0 1353900 -1586.2793 -1586.2793 -1.6934367e-07 -1.2606958e-07 -2.1380732e-07 -1.6815409e-07 -1586.2793 0 1353930 -1586.2793 -1586.2793 -1.7301482e-08 -1.2046322e-08 -2.5910208e-08 -1.3947916e-08 -1586.2793 0 Loop time of 1.7091 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1586.26455275 -1586.2793307 -1586.2793307 Force two-norm initial, final = 6.30842 6.26724e-11 Force max component initial, final = 5.95565 2.98443e-11 Final line search alpha, max atom move = 1 2.98443e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2593 | 1.2593 | 1.2593 | 0.0 | 73.68 Neigh | 0.21415 | 0.21415 | 0.21415 | 0.0 | 12.53 Comm | 0.065713 | 0.065713 | 0.065713 | 0.0 | 3.84 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.06 Other | | 0.1687 | | | 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: 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 = 169 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 : 1353930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353930 -1586.038 -1586.038 1031.892 -553.07966 468.19312 3180.5625 -1586.038 0 1354000 -1586.0438 -1586.0438 43.347993 48.963061 33.575991 47.504927 -1586.0438 0 1354100 -1586.044 -1586.044 -5.7586403 -5.9579705 -1.3607168 -9.9572335 -1586.044 0 1354200 -1586.044 -1586.044 -1.2657764 -0.39536894 -0.90698361 -2.4949767 -1586.044 0 1354300 -1586.044 -1586.044 0.31298766 0.91151014 -2.0024118 2.0298646 -1586.044 0 1354400 -1586.044 -1586.044 -0.15536034 0.095884891 -0.67679538 0.11482946 -1586.044 0 1354500 -1586.044 -1586.044 0.0635961 0.41396551 -0.19725612 -0.025921095 -1586.044 0 1354600 -1586.044 -1586.044 -0.20152214 -0.50608831 0.1232741 -0.22175221 -1586.044 0 1354631 -1586.044 -1586.044 0.015336321 0.19073545 -0.34343141 0.19870493 -1586.044 0 Loop time of 1.44509 on 1 procs for 701 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1586.03795644 -1586.04398771 -1586.04398771 Force two-norm initial, final = 3.90281 0.000580526 Force max component initial, final = 3.66355 0.000395626 Final line search alpha, max atom move = 1 0.000395626 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0497 | 1.0497 | 1.0497 | 0.0 | 72.64 Neigh | 0.1935 | 0.1935 | 0.1935 | 0.0 | 13.39 Comm | 0.056875 | 0.056875 | 0.056875 | 0.0 | 3.94 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.06 Other | | 0.144 | | | 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: 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 = 147 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 : 1354631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354631 -1585.9393 -1585.9393 449.22884 -202.3415 202.10066 1347.9274 -1585.9393 0 1354700 -1585.9405 -1585.9405 65.511322 -67.519169 55.154219 208.89891 -1585.9405 0 1354800 -1585.9405 -1585.9405 0.22110602 0.52255648 0.45520656 -0.31444499 -1585.9405 0 1354900 -1585.9405 -1585.9405 0.047494249 -0.26030676 0.5253853 -0.1225958 -1585.9405 0 1355000 -1585.9405 -1585.9405 0.011971338 -0.028561167 0.048491137 0.015984043 -1585.9405 0 1355100 -1585.9405 -1585.9405 8.7648947e-07 6.6084584e-06 -3.5918361e-06 -3.8715388e-07 -1585.9405 0 1355200 -1585.9405 -1585.9405 -2.4761584e-07 -1.4429571e-06 -6.7521295e-07 1.3753225e-06 -1585.9405 0 1355238 -1585.9405 -1585.9405 7.7099767e-08 7.6118385e-08 6.4352256e-08 9.0828661e-08 -1585.9405 0 Loop time of 1.21751 on 1 procs for 607 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 = -1585.93933528 -1585.94050462 -1585.94050462 Force two-norm initial, final = 1.65404 1.82077e-10 Force max component initial, final = 1.5528 1.04634e-10 Final line search alpha, max atom move = 1 1.04634e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91854 | 0.91854 | 0.91854 | 0.0 | 75.44 Neigh | 0.12298 | 0.12298 | 0.12298 | 0.0 | 10.10 Comm | 0.045988 | 0.045988 | 0.045988 | 0.0 | 3.78 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.06 Other | | 0.1291 | | | 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: 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 = 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 : 1355238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355238 -1585.9678 -1585.9678 -154.07718 13.181012 -66.012593 -409.39996 -1585.9678 0 1355300 -1585.9679 -1585.9679 0.98638651 2.6072077 -1.170955 1.5229068 -1585.9679 0 1355400 -1585.9679 -1585.9679 0.8622868 3.1160194 0.65902642 -1.1881854 -1585.9679 0 1355500 -1585.9679 -1585.9679 0.063078877 -0.27666556 -0.12325033 0.58915252 -1585.9679 0 1355600 -1585.9679 -1585.9679 -0.0022118147 -0.0067655975 0.0044048738 -0.0042747202 -1585.9679 0 1355700 -1585.9679 -1585.9679 0.00014551952 0.0005513581 0.00028474163 -0.00039954119 -1585.9679 0 1355800 -1585.9679 -1585.9679 3.0694822e-06 -4.7184939e-06 1.2504714e-05 1.4222262e-06 -1585.9679 0 1355884 -1585.9679 -1585.9679 -9.5378729e-09 -1.1538912e-07 -1.7324526e-08 1.0410003e-07 -1585.9679 0 Loop time of 1.24116 on 1 procs for 646 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 = -1585.96782389 -1585.96790627 -1585.96790627 Force two-norm initial, final = 0.491849 2.2004e-10 Force max component initial, final = 0.471651 1.32932e-10 Final line search alpha, max atom move = 1 1.32932e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98142 | 0.98142 | 0.98142 | 0.0 | 79.07 Neigh | 0.080578 | 0.080578 | 0.080578 | 0.0 | 6.49 Comm | 0.046225 | 0.046225 | 0.046225 | 0.0 | 3.72 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.07 Other | | 0.1319 | | | 10.63 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: 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 = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355884 -1586.1244 -1586.1244 -631.0394 398.92205 -297.97887 -1994.0614 -1586.1244 0 1355900 -1586.1265 -1586.1265 -229.74015 -669.57798 143.73046 -163.37292 -1586.1265 0 1356000 -1586.1269 -1586.1269 -12.683956 -35.868863 4.2494671 -6.4324734 -1586.1269 0 1356100 -1586.1269 -1586.1269 4.4922586 5.6300226 3.4726607 4.3740926 -1586.1269 0 1356200 -1586.1269 -1586.1269 -0.14285681 -0.19362477 -0.1350488 -0.099896851 -1586.1269 0 1356300 -1586.1269 -1586.1269 0.077839097 -0.014953692 -0.2008654 0.44933638 -1586.1269 0 1356400 -1586.1269 -1586.1269 0.0092962338 0.00080040199 0.070189303 -0.043101004 -1586.1269 0 1356500 -1586.1269 -1586.1269 0.033081833 -0.0070939416 0.047418847 0.058920593 -1586.1269 0 1356514 -1586.1269 -1586.1269 0.016989889 0.0031147724 -0.020437611 0.068292507 -1586.1269 0 Loop time of 1.26252 on 1 procs for 630 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1586.12435369 -1586.12692048 -1586.12692048 Force two-norm initial, final = 2.46197 9.38081e-05 Force max component initial, final = 2.29723 7.86758e-05 Final line search alpha, max atom move = 1 7.86758e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93697 | 0.93697 | 0.93697 | 0.0 | 74.21 Neigh | 0.14832 | 0.14832 | 0.14832 | 0.0 | 11.75 Comm | 0.04931 | 0.04931 | 0.04931 | 0.0 | 3.91 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.06 Other | | 0.127 | | | 10.06 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 118 Dangerous builds = 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 : 1356514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356514 -1586.4079 -1586.4079 -1263.9491 583.12985 -567.3596 -3807.6176 -1586.4079 0 1356600 -1586.4166 -1586.4166 3.8318888 -145.81826 150.42992 6.8840042 -1586.4166 0 1356700 -1586.4167 -1586.4167 -12.90942 -17.596086 0.057093126 -21.189267 -1586.4167 0 1356800 -1586.4167 -1586.4167 -0.67440597 -4.5590472 -0.87722673 3.413056 -1586.4167 0 1356900 -1586.4167 -1586.4167 1.7347926 1.5432077 2.7417472 0.91942291 -1586.4167 0 1357000 -1586.4167 -1586.4167 -0.026776308 -0.03852105 0.0077609486 -0.049568823 -1586.4167 0 1357100 -1586.4167 -1586.4167 -0.01594188 -0.046913146 -0.0042492716 0.0033367777 -1586.4167 0 1357185 -1586.4167 -1586.4167 0.052251029 0.021218586 0.064626151 0.07090835 -1586.4167 0 Loop time of 1.42766 on 1 procs for 671 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1586.40794693 -1586.41671463 -1586.41671463 Force two-norm initial, final = 4.64866 0.000119585 Force max component initial, final = 4.38617 8.16834e-05 Final line search alpha, max atom move = 1 8.16834e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0075 | 1.0075 | 1.0075 | 0.0 | 70.57 Neigh | 0.22338 | 0.22338 | 0.22338 | 0.0 | 15.65 Comm | 0.057173 | 0.057173 | 0.057173 | 0.0 | 4.00 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.06 Other | | 0.1386 | | | 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: 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 = 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 : 1357185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357185 -1586.8169 -1586.8169 -1799.062 758.87066 -793.97092 -5362.0858 -1586.8169 0 1357200 -1586.8316 -1586.8316 -225.77457 225.05702 -996.23841 93.857666 -1586.8316 0 1357300 -1586.8348 -1586.8348 -34.200086 -89.569892 -30.026786 16.996419 -1586.8348 0 1357400 -1586.8349 -1586.8349 1.2899359 6.6775366 -5.1564157 2.3486867 -1586.8349 0 1357500 -1586.8349 -1586.8349 0.1609728 2.1259468 -4.0016119 2.3585835 -1586.8349 0 1357600 -1586.8349 -1586.8349 -2.255971 -2.708842 -3.5918237 -0.46724741 -1586.8349 0 1357700 -1586.8349 -1586.8349 0.62263447 0.51979438 1.5724125 -0.22430349 -1586.8349 0 1357800 -1586.8349 -1586.8349 0.088795792 0.098481761 -0.25463142 0.42253704 -1586.8349 0 1357900 -1586.8349 -1586.8349 -0.065150098 -0.2159628 -0.10249962 0.12301212 -1586.8349 0 1358000 -1586.8349 -1586.8349 0.010289716 0.0048208078 0.00065364778 0.025394694 -1586.8349 0 1358100 -1586.8349 -1586.8349 0.00284537 0.0052277445 0.0018276261 0.0014807395 -1586.8349 0 1358200 -1586.8349 -1586.8349 -0.000165682 -0.0019887243 0.0042203201 -0.0027286418 -1586.8349 0 1358300 -1586.8349 -1586.8349 -1.5486161e-05 -1.5659573e-05 -1.5531752e-05 -1.5267157e-05 -1586.8349 0 1358348 -1586.8349 -1586.8349 3.2125946e-07 -1.2965247e-07 3.9526949e-07 6.9816135e-07 -1586.8349 0 Loop time of 2.32445 on 1 procs for 1163 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 = -1586.81694214 -1586.83486152 -1586.83486152 Force two-norm initial, final = 6.53952 9.9859e-10 Force max component initial, final = 6.17592 8.04136e-10 Final line search alpha, max atom move = 1 8.04136e-10 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7474 | 1.7474 | 1.7474 | 0.0 | 75.17 Neigh | 0.25043 | 0.25043 | 0.25043 | 0.0 | 10.77 Comm | 0.089174 | 0.089174 | 0.089174 | 0.0 | 3.84 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.01 Modify | 0.0014007 | 0.0014007 | 0.0014007 | 0.0 | 0.06 Other | | 0.2358 | | | 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 190 Dangerous builds = 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 : 1358348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358348 -1587.346 -1587.346 -2286.587 990.24612 -1035.9549 -6814.0523 -1587.346 0 1358400 -1587.374 -1587.374 -93.96753 -53.152949 -115.54634 -113.20331 -1587.374 0 1358500 -1587.3754 -1587.3754 -11.724419 12.01552 -29.90722 -17.281558 -1587.3754 0 1358600 -1587.3754 -1587.3754 -2.0717242 -4.0167048 5.0769893 -7.275457 -1587.3754 0 1358700 -1587.3754 -1587.3754 7.0908447 2.086839 11.149777 8.0359176 -1587.3754 0 1358800 -1587.3754 -1587.3754 0.74000448 -3.8848689 3.7874391 2.3174433 -1587.3754 0 1358900 -1587.3754 -1587.3754 0.0324211 0.058094377 -0.014572158 0.05374108 -1587.3754 0 1358965 -1587.3754 -1587.3754 -0.15259344 0.073117195 -0.16872293 -0.36217457 -1587.3754 0 Loop time of 1.38116 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 = -1587.34604315 -1587.37542048 -1587.37542048 Force two-norm initial, final = 8.31803 0.000478805 Force max component initial, final = 7.8466 0.000417065 Final line search alpha, max atom move = 1 0.000417065 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94029 | 0.94029 | 0.94029 | 0.0 | 68.08 Neigh | 0.25362 | 0.25362 | 0.25362 | 0.0 | 18.36 Comm | 0.056197 | 0.056197 | 0.056197 | 0.0 | 4.07 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.06 Other | | 0.1301 | | | 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: 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 = 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 : 1358965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358965 -1587.9825 -1587.9825 -2706.2558 1206.4336 -1314.3512 -8010.8499 -1587.9825 0 1359000 -1588.0213 -1588.0213 -718.27588 -211.0949 -885.61009 -1058.1226 -1588.0213 0 1359100 -1588.0238 -1588.0238 64.666847 57.400351 73.509903 63.090288 -1588.0238 0 1359200 -1588.0239 -1588.0239 -5.0969428 -1.2586769 -8.5559798 -5.4761718 -1588.0239 0 1359300 -1588.0239 -1588.0239 7.0019915 0.90949567 7.4869819 12.609497 -1588.0239 0 1359400 -1588.0239 -1588.0239 0.26425326 0.15745617 0.43208836 0.20321525 -1588.0239 0 1359500 -1588.0239 -1588.0239 -0.076882708 -0.10772575 -0.089849167 -0.033073206 -1588.0239 0 1359600 -1588.0239 -1588.0239 -0.0012987542 -0.0011441309 0.00025989843 -0.0030120302 -1588.0239 0 1359700 -1588.0239 -1588.0239 0.0052626687 0.0070603651 0.006705291 0.0020223501 -1588.0239 0 1359800 -1588.0239 -1588.0239 -4.3931574e-07 -9.4227104e-07 1.2293974e-06 -1.6050736e-06 -1588.0239 0 1359886 -1588.0239 -1588.0239 -3.6242338e-08 -7.5777306e-08 4.113578e-08 -7.4085488e-08 -1588.0239 0 Loop time of 2.989 on 1 procs for 921 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 = -1587.98245872 -1588.02388618 -1588.02388618 Force two-norm initial, final = 9.80392 1.35076e-10 Force max component initial, final = 9.22227 8.72023e-11 Final line search alpha, max atom move = 1 8.72023e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.095 | 2.095 | 2.095 | 0.0 | 70.09 Neigh | 0.53181 | 0.53181 | 0.53181 | 0.0 | 17.79 Comm | 0.10722 | 0.10722 | 0.10722 | 0.0 | 3.59 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.04 Other | | 0.2536 | | | 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: 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 = 208 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359886 -1588.6995 -1588.6995 -3048.7175 1352.2373 -1548.0275 -8950.3622 -1588.6995 0 1359900 -1588.7411 -1588.7411 -1339.1051 -665.62609 -686.52749 -2665.1616 -1588.7411 0 1360000 -1588.7506 -1588.7506 283.17122 477.83808 398.32941 -26.653828 -1588.7506 0 1360100 -1588.751 -1588.751 -53.796909 -19.353626 -52.92041 -89.116692 -1588.751 0 1360200 -1588.751 -1588.751 -35.731132 -30.759007 -73.000424 -3.4339657 -1588.751 0 1360300 -1588.751 -1588.751 -0.19371983 0.08224539 -2.337855 1.6744501 -1588.751 0 1360400 -1588.751 -1588.751 0.11840983 -0.033957322 0.060088046 0.32909877 -1588.751 0 1360500 -1588.751 -1588.751 0.010336011 0.022171766 0.015881626 -0.0070453599 -1588.751 0 1360600 -1588.751 -1588.751 -7.9662345e-06 0.00020238572 -0.0004067385 0.00018045408 -1588.751 0 1360700 -1588.751 -1588.751 -5.6303989e-07 8.9290794e-07 -6.9465693e-07 -1.8873707e-06 -1588.751 0 Loop time of 1.89613 on 1 procs for 814 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 = -1588.69949796 -1588.75100297 -1588.75100297 Force two-norm initial, final = 10.9598 2.67543e-09 Force max component initial, final = 10.3006 2.1722e-09 Final line search alpha, max atom move = 1 2.1722e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2776 | 1.2776 | 1.2776 | 0.0 | 67.38 Neigh | 0.36081 | 0.36081 | 0.36081 | 0.0 | 19.03 Comm | 0.069238 | 0.069238 | 0.069238 | 0.0 | 3.65 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.0063367 | 0.0063367 | 0.0063367 | 0.0 | 0.33 Other | | 0.182 | | | 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: 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 = 275 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 : 1360700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360700 -1589.4484 -1589.4484 -3040.3631 1541.0604 -1720.8916 -8941.2581 -1589.4484 0 1360800 -1589.5017 -1589.5017 1.2228939 -7.3696064 1.8664525 9.1718355 -1589.5017 0 1360900 -1589.502 -1589.502 6.5255947 12.595311 7.8607245 -0.87925112 -1589.502 0 1361000 -1589.5021 -1589.5021 -17.113508 1.8548053 -10.009251 -43.186077 -1589.5021 0 1361100 -1589.5021 -1589.5021 -1.3657864 -0.41139518 -0.15491085 -3.531053 -1589.5021 0 1361142 -1589.5021 -1589.5021 -0.54141092 -0.59604037 -0.66979146 -0.35840094 -1589.5021 0 Loop time of 1.0535 on 1 procs for 442 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 = -1589.44843962 -1589.50205553 -1589.50205553 Force two-norm initial, final = 11.0328 0.00113595 Force max component initial, final = 10.2866 0.000770372 Final line search alpha, max atom move = 1 0.000770372 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64521 | 0.64521 | 0.64521 | 0.0 | 61.24 Neigh | 0.26529 | 0.26529 | 0.26529 | 0.0 | 25.18 Comm | 0.042196 | 0.042196 | 0.042196 | 0.0 | 4.01 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.05 Other | | 0.1002 | | | 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: 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 = 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 : 1361142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361142 -1590.1407 -1590.1407 -2750.5145 1652.9407 -1820.009 -8084.4752 -1590.1407 0 1361200 -1590.1837 -1590.1837 44.283722 142.50986 132.94138 -142.60007 -1590.1837 0 1361300 -1590.1855 -1590.1855 -63.752246 -121.67149 -60.989971 -8.5952813 -1590.1855 0 1361400 -1590.1855 -1590.1855 -28.679147 -16.334066 -35.144697 -34.558676 -1590.1855 0 1361500 -1590.1855 -1590.1855 0.036970001 0.30349561 -0.21167269 0.019087089 -1590.1855 0 1361600 -1590.1855 -1590.1855 -0.13515953 0.092646855 -0.43470396 -0.063421493 -1590.1855 0 1361700 -1590.1855 -1590.1855 0.0012260891 -0.0065302872 -0.0086880929 0.018896648 -1590.1855 0 1361800 -1590.1855 -1590.1855 5.0977e-06 -6.9670478e-05 -0.00041031163 0.00049527521 -1590.1855 0 1361900 -1590.1855 -1590.1855 0.00011178955 0.00012937813 9.7982716e-05 0.0001080078 -1590.1855 0 1361972 -1590.1855 -1590.1855 4.9943777e-09 -3.3757585e-10 -1.0460746e-08 2.5781455e-08 -1590.1855 0 Loop time of 1.78085 on 1 procs for 830 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 = -1590.14067313 -1590.18548592 -1590.18548592 Force two-norm initial, final = 10.0907 5.16582e-11 Force max component initial, final = 9.29772 2.96525e-11 Final line search alpha, max atom move = 1 2.96525e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2659 | 1.2659 | 1.2659 | 0.0 | 71.08 Neigh | 0.28258 | 0.28258 | 0.28258 | 0.0 | 15.87 Comm | 0.077666 | 0.077666 | 0.077666 | 0.0 | 4.36 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.05 Other | | 0.1535 | | | 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: 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 = 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 : 1361972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361972 -1590.6513 -1590.6513 -1986.5069 1679.1917 -1788.6935 -5850.0189 -1590.6513 0 1362000 -1590.6726 -1590.6726 119.96263 150.31187 13.222461 196.35355 -1590.6726 0 1362100 -1590.6745 -1590.6745 24.278142 -10.124686 -59.503843 142.46295 -1590.6745 0 1362200 -1590.6746 -1590.6746 2.9489162 6.989415 4.5104711 -2.6531375 -1590.6746 0 1362300 -1590.6746 -1590.6746 0.651529 -7.0688125 3.1200226 5.9033769 -1590.6746 0 1362400 -1590.6746 -1590.6746 -1.492885 -4.6532694 1.2309665 -1.0563522 -1590.6746 0 1362500 -1590.6746 -1590.6746 0.035215848 0.10272796 0.12470013 -0.12178054 -1590.6746 0 1362600 -1590.6746 -1590.6746 0.34599195 0.23779773 0.32105962 0.4791185 -1590.6746 0 1362700 -1590.6746 -1590.6746 -0.0019602596 -0.019435849 0.0011715651 0.012383505 -1590.6746 0 1362793 -1590.6746 -1590.6746 -0.00018416168 -0.00019959144 -0.00014546322 -0.00020743038 -1590.6746 0 Loop time of 1.7589 on 1 procs for 821 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 = -1590.65131118 -1590.67458774 -1590.67458774 Force two-norm initial, final = 7.55838 4.32016e-07 Force max component initial, final = 6.72589 2.38501e-07 Final line search alpha, max atom move = 1 2.38501e-07 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3167 | 1.3167 | 1.3167 | 0.0 | 74.86 Neigh | 0.21173 | 0.21173 | 0.21173 | 0.0 | 12.04 Comm | 0.059405 | 0.059405 | 0.059405 | 0.0 | 3.38 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.06 Other | | 0.1699 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 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 : 1362793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362793 -1590.8298 -1590.8298 -632.9313 1651.5026 -1552.0879 -1998.2086 -1590.8298 0 1362800 -1590.8318 -1590.8318 -16.118638 -99.870036 -154.73788 206.252 -1590.8318 0 1362900 -1590.8326 -1590.8326 5.7120372 4.260139 5.5019296 7.374043 -1590.8326 0 1363000 -1590.8327 -1590.8327 -0.76593945 0.29218368 -0.38056767 -2.2094344 -1590.8327 0 1363100 -1590.8327 -1590.8327 0.10331621 1.5849189 -0.54593545 -0.72903481 -1590.8327 0 1363200 -1590.8327 -1590.8327 0.065939637 0.15396424 -0.15921737 0.20307204 -1590.8327 0 1363300 -1590.8327 -1590.8327 0.0016286176 0.00064022654 0.0018774232 0.0023682032 -1590.8327 0 1363400 -1590.8327 -1590.8327 -2.719787e-05 -1.7329483e-05 -4.5298476e-05 -1.8965652e-05 -1590.8327 0 1363412 -1590.8327 -1590.8327 -1.7566705e-05 -3.5359162e-05 -1.7656469e-05 3.1551575e-07 -1590.8327 0 Loop time of 1.08519 on 1 procs for 619 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 = -1590.82979381 -1590.83266358 -1590.83266358 Force two-norm initial, final = 3.53968 4.70977e-08 Force max component initial, final = 2.29691 4.06365e-08 Final line search alpha, max atom move = 1 4.06365e-08 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81367 | 0.81367 | 0.81367 | 0.0 | 74.98 Neigh | 0.11308 | 0.11308 | 0.11308 | 0.0 | 10.42 Comm | 0.040368 | 0.040368 | 0.040368 | 0.0 | 3.72 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.06 Other | | 0.1172 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363412 -1590.5712 -1590.5712 1152.8825 1478.4275 -1163.7505 3143.9706 -1590.5712 0 1363500 -1590.5772 -1590.5772 -18.580844 -22.550227 -20.129577 -13.062726 -1590.5772 0 1363600 -1590.5774 -1590.5774 26.202265 4.2272056 11.1942 63.18539 -1590.5774 0 1363700 -1590.5774 -1590.5774 -0.48592662 1.0150433 -0.97948868 -1.4933344 -1590.5774 0 1363800 -1590.5774 -1590.5774 -0.25171967 -0.59143358 -0.33848092 0.17475548 -1590.5774 0 1363900 -1590.5774 -1590.5774 -0.0063704978 -0.024103432 -0.013146561 0.0181385 -1590.5774 0 1364000 -1590.5774 -1590.5774 0.0027730064 0.0010207447 0.0045396677 0.0027586069 -1590.5774 0 1364100 -1590.5774 -1590.5774 -9.0705978e-06 -3.6681864e-05 8.5428729e-05 -7.5958658e-05 -1590.5774 0 1364200 -1590.5774 -1590.5774 4.6612622e-07 1.330283e-07 1.3605455e-06 -9.5195093e-08 -1590.5774 0 1364222 -1590.5774 -1590.5774 4.3369577e-07 5.9080676e-07 -1.7790061e-07 8.8818116e-07 -1590.5774 0 Loop time of 1.84896 on 1 procs for 810 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 = -1590.57123127 -1590.57736066 -1590.57736066 Force two-norm initial, final = 4.34348 1.25287e-09 Force max component initial, final = 3.61371 1.02086e-09 Final line search alpha, max atom move = 1 1.02086e-09 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4808 | 1.4808 | 1.4808 | 0.0 | 80.09 Neigh | 0.15672 | 0.15672 | 0.15672 | 0.0 | 8.48 Comm | 0.06459 | 0.06459 | 0.06459 | 0.0 | 3.49 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.05 Other | | 0.1458 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1364222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364222 -1589.8916 -1589.8916 2924.5816 1050.8202 -665.6105 8388.5352 -1589.8916 0 1364300 -1589.932 -1589.932 1.10694 55.830244 -0.61442209 -51.895002 -1589.932 0 1364400 -1589.933 -1589.933 -10.770409 0.20809866 29.73765 -62.256975 -1589.933 0 1364500 -1589.933 -1589.933 -1.7847317 -3.0063091 2.4200211 -4.7679071 -1589.933 0 1364600 -1589.933 -1589.933 -0.10952406 -0.076212306 -0.079023775 -0.17333611 -1589.933 0 1364700 -1589.933 -1589.933 -0.047442638 -0.05990131 -0.060514921 -0.021911683 -1589.933 0 1364800 -1589.933 -1589.933 -0.0098472803 -0.020736132 0.020683818 -0.029489527 -1589.933 0 1364900 -1589.933 -1589.933 0.00056370854 0.00033523614 0.0010017272 0.00035416223 -1589.933 0 1365000 -1589.933 -1589.933 -1.453036e-08 -4.7560316e-07 2.8869486e-07 1.4331722e-07 -1589.933 0 1365021 -1589.933 -1589.933 -6.5761189e-08 -2.904197e-08 -6.6285101e-08 -1.0195649e-07 -1589.933 0 Loop time of 1.44929 on 1 procs for 799 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 = -1589.8916144 -1589.93298953 -1589.93298953 Force two-norm initial, final = 10.1586 3.31812e-10 Force max component initial, final = 9.64292 1.17195e-10 Final line search alpha, max atom move = 1 1.17195e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0202 | 1.0202 | 1.0202 | 0.0 | 70.40 Neigh | 0.2411 | 0.2411 | 0.2411 | 0.0 | 16.64 Comm | 0.058482 | 0.058482 | 0.058482 | 0.0 | 4.04 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.06 Other | | 0.1284 | | | 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: 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 = 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 : 1365021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365021 -1588.9276 -1588.9276 4335.47 587.4023 -135.91932 12554.927 -1588.9276 0 1365100 -1589.0146 -1589.0146 -58.352322 -108.64458 -151.07064 84.65826 -1589.0146 0 1365200 -1589.0159 -1589.0159 10.545324 17.206599 11.70995 2.7194243 -1589.0159 0 1365300 -1589.0159 -1589.0159 -6.6048456 -29.516113 -1.462506 11.164082 -1589.0159 0 1365400 -1589.0159 -1589.0159 0.85260729 1.4247473 0.7520449 0.38102968 -1589.0159 0 1365500 -1589.0159 -1589.0159 -0.42642483 -0.78233506 0.16215177 -0.65909119 -1589.0159 0 1365600 -1589.0159 -1589.0159 -0.2769596 -0.41267086 -0.35613209 -0.062075844 -1589.0159 0 1365700 -1589.0159 -1589.0159 -0.56082713 -0.74632584 -0.54718531 -0.38897025 -1589.0159 0 1365800 -1589.0159 -1589.0159 0.028748176 0.12541933 -0.12660746 0.087432658 -1589.0159 0 1365900 -1589.0159 -1589.0159 0.00054361651 0.0043808497 -0.00015786898 -0.0025921312 -1589.0159 0 1366000 -1589.0159 -1589.0159 8.2937305e-05 -0.00011455983 -0.00021964426 0.000583016 -1589.0159 0 1366100 -1589.0159 -1589.0159 -9.4243884e-06 2.7326742e-05 -1.5421454e-05 -4.0178453e-05 -1589.0159 0 1366146 -1589.0159 -1589.0159 1.9414961e-08 1.1613731e-07 1.7715329e-07 -2.3504572e-07 -1589.0159 0 Loop time of 1.91338 on 1 procs for 1125 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1588.92763986 -1589.01587586 -1589.01587586 Force two-norm initial, final = 15.0625 4.16055e-10 Force max component initial, final = 14.4363 2.70246e-10 Final line search alpha, max atom move = 1 2.70246e-10 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4281 | 1.4281 | 1.4281 | 0.0 | 74.64 Neigh | 0.23194 | 0.23194 | 0.23194 | 0.0 | 12.12 Comm | 0.074196 | 0.074196 | 0.074196 | 0.0 | 3.88 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.06 Other | | 0.1777 | | | 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: 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 = 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 : 1366146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366146 -1587.852 -1587.852 4988.6768 -58.313416 192.55972 14831.784 -1587.852 0 1366200 -1587.9665 -1587.9665 44.908081 -206.41232 126.91981 214.21675 -1587.9665 0 1366300 -1587.9703 -1587.9703 -26.907293 -193.58905 -24.473006 137.34018 -1587.9703 0 1366400 -1587.9704 -1587.9704 -4.2862312 -4.0784564 -3.5509974 -5.2292399 -1587.9704 0 1366500 -1587.9704 -1587.9704 3.4936808 7.4380899 0.14819609 2.8947563 -1587.9704 0 1366600 -1587.9704 -1587.9704 -0.15091981 -0.25434534 -1.2354469 1.0370328 -1587.9704 0 1366700 -1587.9704 -1587.9704 0.016554917 0.25768719 -0.020296027 -0.18772641 -1587.9704 0 1366780 -1587.9704 -1587.9704 0.022747916 0.30651284 0.35138772 -0.58965681 -1587.9704 0 Loop time of 1.80919 on 1 procs for 634 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 = -1587.85196978 -1587.97043919 -1587.97043919 Force two-norm initial, final = 17.772 0.000922803 Force max component initial, final = 17.0614 0.000678246 Final line search alpha, max atom move = 1 0.000678246 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1769 | 1.1769 | 1.1769 | 0.0 | 65.05 Neigh | 0.41759 | 0.41759 | 0.41759 | 0.0 | 23.08 Comm | 0.057138 | 0.057138 | 0.057138 | 0.0 | 3.16 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.04 Other | | 0.1566 | | | 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: 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 = 293 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 : 1366780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366780 -1586.788 -1586.788 5179.2675 -375.76784 382.83494 15530.735 -1586.788 0 1366800 -1586.8984 -1586.8984 -730.41179 401.23086 -1231.6506 -1360.8156 -1586.8984 0 1366900 -1586.913 -1586.913 200.94389 452.90072 -144.9227 294.85365 -1586.913 0 1367000 -1586.9137 -1586.9137 -28.530399 -102.67051 59.013559 -41.934248 -1586.9137 0 1367100 -1586.9137 -1586.9137 -2.5390269 5.8675747 -7.5183603 -5.966295 -1586.9137 0 1367200 -1586.9137 -1586.9137 0.58657088 0.56571982 0.59034877 0.60364405 -1586.9137 0 1367300 -1586.9137 -1586.9137 4.0051387 3.887033 5.2734309 2.8549521 -1586.9137 0 1367400 -1586.9137 -1586.9137 -0.11469445 -0.11564768 -0.065243797 -0.16319187 -1586.9137 0 1367500 -1586.9137 -1586.9137 -0.017720603 -0.011150962 -0.022987061 -0.019023786 -1586.9137 0 1367600 -1586.9137 -1586.9137 -1.3910346e-05 -3.9790214e-05 -2.9614502e-05 2.7673679e-05 -1586.9137 0 1367700 -1586.9137 -1586.9137 -1.4199754e-07 -2.6265097e-08 -3.078665e-07 -9.1861026e-08 -1586.9137 0 1367710 -1586.9137 -1586.9137 -1.9172556e-07 -3.4267147e-07 -2.7041875e-07 3.7913548e-08 -1586.9137 0 Loop time of 2.00458 on 1 procs for 930 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 = -1586.78798782 -1586.91370082 -1586.91370082 Force two-norm initial, final = 18.602 5.05248e-10 Force max component initial, final = 17.8741 3.94627e-10 Final line search alpha, max atom move = 1 3.94627e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4081 | 1.4081 | 1.4081 | 0.0 | 70.24 Neigh | 0.3115 | 0.3115 | 0.3115 | 0.0 | 15.54 Comm | 0.073005 | 0.073005 | 0.073005 | 0.0 | 3.64 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0011072 | 0.0011072 | 0.0011072 | 0.0 | 0.06 Other | | 0.2106 | | | 10.51 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: 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 = 253 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 : 1367710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367710 -1585.8046 -1585.8046 4913.975 -661.22741 458.17082 14944.982 -1585.8046 0 1367800 -1585.9181 -1585.9181 -153.24956 -150.29578 259.46437 -568.91726 -1585.9181 0 1367900 -1585.9193 -1585.9193 9.5845869 16.203744 7.5305193 5.019497 -1585.9193 0 1368000 -1585.9194 -1585.9194 -7.2360934 -61.162046 42.076269 -2.6225022 -1585.9194 0 1368100 -1585.9194 -1585.9194 1.7282875 -3.6523327 2.7338655 6.1033298 -1585.9194 0 1368200 -1585.9194 -1585.9194 -0.34661038 -0.3578878 -0.30878663 -0.3731567 -1585.9194 0 1368300 -1585.9194 -1585.9194 0.080147858 -0.018934542 -0.39413605 0.65351417 -1585.9194 0 1368400 -1585.9194 -1585.9194 -0.015708007 -0.014183741 -0.046824766 0.013884486 -1585.9194 0 1368500 -1585.9194 -1585.9194 6.1442374e-05 4.6670278e-05 2.7694189e-05 0.00010996266 -1585.9194 0 1368600 -1585.9194 -1585.9194 2.9396537e-07 1.3036295e-07 4.441645e-07 3.0736866e-07 -1585.9194 0 1368700 -1585.9194 -1585.9194 3.5877788e-07 6.9271976e-07 1.5961767e-07 2.2399621e-07 -1585.9194 0 1368723 -1585.9194 -1585.9194 -1.3247252e-07 1.1072549e-07 -4.6287366e-07 -4.5269404e-08 -1585.9194 0 Loop time of 1.96428 on 1 procs for 1013 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 = -1585.80459406 -1585.91936702 -1585.91936702 Force two-norm initial, final = 17.9042 5.59501e-10 Force max component initial, final = 17.2089 5.33229e-10 Final line search alpha, max atom move = 1 5.33229e-10 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4279 | 1.4279 | 1.4279 | 0.0 | 72.69 Neigh | 0.27709 | 0.27709 | 0.27709 | 0.0 | 14.11 Comm | 0.076802 | 0.076802 | 0.076802 | 0.0 | 3.91 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 0.06 Other | | 0.1811 | | | 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: 59527 ave 59527 max 59527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59527 Ave neighs/atom = 513.164 Neighbor list builds = 239 Dangerous builds = 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 : 1368723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368723 -1586.2712 -1586.2712 -1581.2572 -338.17405 437.96441 -4843.5619 -1586.2712 0 1368800 -1586.2852 -1586.2852 18.729036 -16.160845 53.394511 18.953443 -1586.2852 0 1368900 -1586.2855 -1586.2855 17.948769 15.4099 20.319957 18.11645 -1586.2855 0 1369000 -1586.2855 -1586.2855 3.5589777 -0.92789424 3.9067451 7.6980822 -1586.2855 0 1369100 -1586.2855 -1586.2855 1.5101884 0.26987429 2.0433487 2.2173423 -1586.2855 0 1369200 -1586.2855 -1586.2855 -0.41980399 -0.23658903 -0.28219092 -0.74063202 -1586.2855 0 1369217 -1586.2855 -1586.2855 0.13463671 0.17036266 0.027922018 0.20562547 -1586.2855 0 Loop time of 1.17984 on 1 procs for 494 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 = -1586.27115326 -1586.28550462 -1586.28550462 Force two-norm initial, final = 5.82734 0.000316234 Force max component initial, final = 5.58011 0.000236897 Final line search alpha, max atom move = 1 0.000236897 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83202 | 0.83202 | 0.83202 | 0.0 | 70.52 Neigh | 0.20462 | 0.20462 | 0.20462 | 0.0 | 17.34 Comm | 0.040072 | 0.040072 | 0.040072 | 0.0 | 3.40 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.05 Other | | 0.1024 | | | 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: 59527 ave 59527 max 59527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59527 Ave neighs/atom = 513.164 Neighbor list builds = 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 : 1369217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369217 -1585.3072 -1585.3072 4401.1539 -884.3312 564.93976 13522.853 -1585.3072 0 1369300 -1585.3992 -1585.3992 48.326076 25.071165 91.893553 28.013509 -1585.3992 0 1369400 -1585.4001 -1585.4001 -13.320302 -28.110737 17.968379 -29.818549 -1585.4001 0 1369500 -1585.4002 -1585.4002 -5.8535929 -0.75168151 -10.656602 -6.1524951 -1585.4002 0 1369600 -1585.4002 -1585.4002 -0.34006721 0.0059124373 0.25789836 -1.2840124 -1585.4002 0 1369700 -1585.4002 -1585.4002 1.3419735 2.1940736 -0.47328225 2.3051291 -1585.4002 0 1369800 -1585.4002 -1585.4002 -0.20447572 0.27981995 -1.633951 0.74070389 -1585.4002 0 1369900 -1585.4002 -1585.4002 0.34597151 0.75810876 0.23486834 0.044937426 -1585.4002 0 1370000 -1585.4002 -1585.4002 6.8119435e-05 -0.005549566 -0.004074569 0.0098284933 -1585.4002 0 1370100 -1585.4002 -1585.4002 -0.00015192243 -0.00180053 0.0017502655 -0.00040550283 -1585.4002 0 1370200 -1585.4002 -1585.4002 -3.5942083e-05 -0.00010231695 -9.6410961e-06 4.1317932e-06 -1585.4002 0 1370285 -1585.4002 -1585.4002 -1.2023409e-06 -7.2663292e-07 -1.6581284e-06 -1.2222616e-06 -1585.4002 0 Loop time of 2.2916 on 1 procs for 1068 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 = -1585.30723452 -1585.40016027 -1585.40016027 Force two-norm initial, final = 16.2081 2.52208e-09 Force max component initial, final = 15.5763 1.91071e-09 Final line search alpha, max atom move = 1 1.91071e-09 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6256 | 1.6256 | 1.6256 | 0.0 | 70.94 Neigh | 0.31851 | 0.31851 | 0.31851 | 0.0 | 13.90 Comm | 0.10044 | 0.10044 | 0.10044 | 0.0 | 4.38 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.05 Other | | 0.2455 | | | 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: 59527 ave 59527 max 59527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59527 Ave neighs/atom = 513.164 Neighbor list builds = 202 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370285 -1584.5604 -1584.5604 3865.601 -862.71724 560.67557 11898.845 -1584.5604 0 1370300 -1584.6205 -1584.6205 -1798.9043 3081.8836 -5876.8219 -2601.7746 -1584.6205 0 1370400 -1584.6318 -1584.6318 211.29349 266.21981 176.20529 191.45535 -1584.6318 0 1370500 -1584.6325 -1584.6325 -7.7985028 -14.667323 121.34794 -130.07613 -1584.6325 0 1370600 -1584.6325 -1584.6325 -3.0424583 -9.4501681 -1.0052941 1.3280873 -1584.6325 0 1370700 -1584.6325 -1584.6325 -0.092165735 0.98527204 -0.52743115 -0.73433809 -1584.6325 0 1370800 -1584.6325 -1584.6325 -0.1386337 -0.27493474 -0.26492804 0.12396167 -1584.6325 0 1370900 -1584.6325 -1584.6325 0.13580968 0.069191709 0.52595256 -0.18771523 -1584.6325 0 1371000 -1584.6325 -1584.6325 -0.046909703 -0.060075978 0.00037771298 -0.081030844 -1584.6325 0 1371100 -1584.6325 -1584.6325 0.016203334 0.1129817 0.016253016 -0.080624714 -1584.6325 0 1371200 -1584.6325 -1584.6325 -0.051831654 -0.062410858 -0.0066516599 -0.086432444 -1584.6325 0 1371300 -1584.6325 -1584.6325 -0.026560587 -0.020782939 -0.034993567 -0.023905254 -1584.6325 0 1371400 -1584.6325 -1584.6325 3.2253624e-05 0.00028391432 0.00019034361 -0.00037749705 -1584.6325 0 1371500 -1584.6325 -1584.6325 9.6513474e-08 7.2639449e-07 5.2245938e-07 -9.5931345e-07 -1584.6325 0 1371525 -1584.6325 -1584.6325 -5.2699743e-07 -3.5328279e-07 4.668788e-07 -1.6945883e-06 -1584.6325 0 Loop time of 2.91853 on 1 procs for 1240 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 = -1584.56042286 -1584.63248466 -1584.63248466 Force two-norm initial, final = 14.2653 2.0717e-09 Force max component initial, final = 13.7121 1.95279e-09 Final line search alpha, max atom move = 1 1.95279e-09 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3236 | 2.3236 | 2.3236 | 0.0 | 79.62 Neigh | 0.24509 | 0.24509 | 0.24509 | 0.0 | 8.40 Comm | 0.10212 | 0.10212 | 0.10212 | 0.0 | 3.50 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.01 Modify | 0.00141 | 0.00141 | 0.00141 | 0.0 | 0.05 Other | | 0.246 | | | 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: 59460 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59460 Ave neighs/atom = 512.586 Neighbor list builds = 206 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371525 -1583.9394 -1583.9394 3151.2051 -895.74365 475.55632 9873.8025 -1583.9394 0 1371600 -1583.9896 -1583.9896 -228.83986 -336.55155 -224.70341 -125.26462 -1583.9896 0 1371700 -1583.9904 -1583.9904 -45.016357 21.962484 88.827736 -245.83929 -1583.9904 0 1371800 -1583.9904 -1583.9904 -1.1067052 -19.849769 14.25215 2.2775034 -1583.9904 0 1371900 -1583.9904 -1583.9904 2.4132942 4.1511664 -3.7398957 6.8286121 -1583.9904 0 1372000 -1583.9904 -1583.9904 -4.6957937 -9.9300295 2.5629453 -6.7202968 -1583.9904 0 1372100 -1583.9904 -1583.9904 0.22945226 0.36146188 0.85756988 -0.53067498 -1583.9904 0 1372200 -1583.9904 -1583.9904 -0.23185412 -0.35274775 -0.12915664 -0.21365795 -1583.9904 0 1372244 -1583.9904 -1583.9904 0.01859344 0.060408858 0.097936632 -0.10256517 -1583.9904 0 Loop time of 1.37831 on 1 procs for 719 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 = -1583.93936626 -1583.99041 -1583.99041 Force two-norm initial, final = 11.8623 0.000184945 Force max component initial, final = 11.3833 0.000118244 Final line search alpha, max atom move = 1 0.000118244 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91755 | 0.91755 | 0.91755 | 0.0 | 66.57 Neigh | 0.29033 | 0.29033 | 0.29033 | 0.0 | 21.06 Comm | 0.054518 | 0.054518 | 0.054518 | 0.0 | 3.96 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.05 Other | | 0.115 | | | 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 250 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 : 1372244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372244 -1583.4412 -1583.4412 2563.1275 -740.99128 418.35696 8012.0168 -1583.4412 0 1372300 -1583.4738 -1583.4738 -435.05413 -351.35033 -587.98946 -365.82261 -1583.4738 0 1372400 -1583.4747 -1583.4747 26.441547 -4.0582671 22.744314 60.638593 -1583.4747 0 1372500 -1583.4748 -1583.4748 -7.8897591 -8.7101391 -26.549819 11.590681 -1583.4748 0 1372600 -1583.4748 -1583.4748 0.062111752 -1.4317183 -0.36878705 1.9868406 -1583.4748 0 1372700 -1583.4748 -1583.4748 -0.11226209 -0.24412902 0.13237943 -0.22503669 -1583.4748 0 1372800 -1583.4748 -1583.4748 -0.43163003 -0.9024505 -0.21393488 -0.17850471 -1583.4748 0 1372900 -1583.4748 -1583.4748 -0.16919394 -0.26240637 -0.11889072 -0.12628473 -1583.4748 0 1373000 -1583.4748 -1583.4748 -0.060776643 -0.055112702 -0.092359163 -0.034858063 -1583.4748 0 1373049 -1583.4748 -1583.4748 0.014961752 0.021675109 0.010698742 0.012511406 -1583.4748 0 Loop time of 1.56282 on 1 procs for 805 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 = -1583.44116812 -1583.47484489 -1583.47484489 Force two-norm initial, final = 9.62247 3.97347e-05 Force max component initial, final = 9.24018 2.5006e-05 Final line search alpha, max atom move = 1 2.5006e-05 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1247 | 1.1247 | 1.1247 | 0.0 | 71.96 Neigh | 0.21541 | 0.21541 | 0.21541 | 0.0 | 13.78 Comm | 0.066424 | 0.066424 | 0.066424 | 0.0 | 4.25 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.05 Other | | 0.1553 | | | 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 1373049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373049 -1583.064 -1583.064 1906.1218 -609.04622 274.72576 6052.6859 -1583.064 0 1373100 -1583.0827 -1583.0827 83.8243 139.75122 135.08856 -23.366881 -1583.0827 0 1373200 -1583.0835 -1583.0835 3.4247641 -19.269557 21.061765 8.482084 -1583.0835 0 1373300 -1583.0835 -1583.0835 -0.021639637 -4.1552624 -4.6858098 8.7761533 -1583.0835 0 1373400 -1583.0835 -1583.0835 0.91009593 0.87923176 0.90785674 0.94319928 -1583.0835 0 1373500 -1583.0835 -1583.0835 -0.047764713 0.016975865 0.16351938 -0.32378939 -1583.0835 0 1373600 -1583.0835 -1583.0835 0.040061337 0.030681278 0.065486476 0.024016256 -1583.0835 0 1373700 -1583.0835 -1583.0835 9.2340135e-05 0.00071336869 0.00042553572 -0.00086188401 -1583.0835 0 1373800 -1583.0835 -1583.0835 2.2801323e-05 3.2687608e-05 1.2809668e-05 2.2906691e-05 -1583.0835 0 1373816 -1583.0835 -1583.0835 -2.9712142e-07 3.3027872e-07 -7.0931247e-07 -5.123305e-07 -1583.0835 0 Loop time of 1.81765 on 1 procs for 767 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 = -1583.06398535 -1583.08352804 -1583.08352804 Force two-norm initial, final = 7.27246 1.4082e-09 Force max component initial, final = 6.9826 8.18459e-10 Final line search alpha, max atom move = 1 8.18459e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.383 | 1.383 | 1.383 | 0.0 | 76.09 Neigh | 0.19572 | 0.19572 | 0.19572 | 0.0 | 10.77 Comm | 0.064252 | 0.064252 | 0.064252 | 0.0 | 3.53 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.04 Other | | 0.1736 | | | 9.55 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: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 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 : 1373816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373816 -1582.8045 -1582.8045 1290.1959 -471.07977 177.12694 4164.5406 -1582.8045 0 1373900 -1582.8138 -1582.8138 -64.530181 -61.970935 -59.63921 -71.980399 -1582.8138 0 1374000 -1582.8138 -1582.8138 1.5120928 -12.127369 13.213474 3.4501737 -1582.8138 0 1374100 -1582.8138 -1582.8138 -2.248386 -5.0195972 0.72464947 -2.4502104 -1582.8138 0 1374200 -1582.8138 -1582.8138 -0.41480215 0.55910306 -0.6405135 -1.162996 -1582.8138 0 1374300 -1582.8138 -1582.8138 -0.030455637 0.087914449 -0.098271077 -0.081010283 -1582.8138 0 1374400 -1582.8138 -1582.8138 0.081879731 -0.00070086398 0.24553218 0.0008078738 -1582.8138 0 1374500 -1582.8138 -1582.8138 0.23491237 0.32581612 0.11706243 0.26185857 -1582.8138 0 1374600 -1582.8138 -1582.8138 -0.013470407 -0.0069661574 -0.0052807239 -0.02816434 -1582.8138 0 1374700 -1582.8138 -1582.8138 7.9396319e-05 0.00026721194 0.0008505483 -0.00087957129 -1582.8138 0 1374800 -1582.8138 -1582.8138 0.0003236157 0.001687315 -0.00026860703 -0.00044786086 -1582.8138 0 1374900 -1582.8138 -1582.8138 -1.2237559e-06 -1.9352438e-05 6.818934e-05 -5.250817e-05 -1582.8138 0 1375000 -1582.8138 -1582.8138 -2.5143087e-08 -6.0389458e-08 -6.0759751e-08 4.5719947e-08 -1582.8138 0 1375011 -1582.8138 -1582.8138 -4.8734225e-08 -5.5646483e-08 -3.7480293e-08 -5.3075899e-08 -1582.8138 0 Loop time of 2.81151 on 1 procs for 1195 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 = -1582.80445264 -1582.81381792 -1582.81381792 Force two-norm initial, final = 5.00804 1.24269e-10 Force max component initial, final = 4.80547 6.42219e-11 Final line search alpha, max atom move = 1 6.42219e-11 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1839 | 2.1839 | 2.1839 | 0.0 | 77.68 Neigh | 0.20881 | 0.20881 | 0.20881 | 0.0 | 7.43 Comm | 0.12109 | 0.12109 | 0.12109 | 0.0 | 4.31 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 0.04 Other | | 0.2962 | | | 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: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 196 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 : 1375011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375011 -1582.6597 -1582.6597 784.83118 -160.88693 129.88425 2385.4962 -1582.6597 0 1375100 -1582.6627 -1582.6627 158.7895 230.91434 165.63777 79.816406 -1582.6627 0 1375200 -1582.6627 -1582.6627 -9.5228812 3.5395885 -18.980749 -13.127484 -1582.6627 0 1375300 -1582.6627 -1582.6627 -0.37732441 -0.981402 -0.79286636 0.64229513 -1582.6627 0 1375400 -1582.6627 -1582.6627 -0.53552351 -0.74997554 -0.48973569 -0.36685931 -1582.6627 0 1375500 -1582.6627 -1582.6627 0.022107717 0.077691522 0.082932854 -0.094301224 -1582.6627 0 1375600 -1582.6627 -1582.6627 0.044072261 0.050385837 0.022452071 0.059378873 -1582.6627 0 1375700 -1582.6627 -1582.6627 0.0011557899 0.0043108268 -0.00060012401 -0.00024333298 -1582.6627 0 1375800 -1582.6627 -1582.6627 -6.9689755e-07 1.9760796e-05 -2.3548295e-05 1.6968061e-06 -1582.6627 0 1375900 -1582.6627 -1582.6627 2.3726905e-08 2.0853649e-08 2.498608e-08 2.5340987e-08 -1582.6627 0 1375939 -1582.6627 -1582.6627 -3.4371795e-08 -5.3464747e-10 -4.7033462e-08 -5.5547276e-08 -1582.6627 0 Loop time of 2.79332 on 1 procs for 928 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 = -1582.65968526 -1582.66270888 -1582.66270888 Force two-norm initial, final = 2.85474 1.47468e-10 Force max component initial, final = 2.75307 6.41066e-11 Final line search alpha, max atom move = 1 6.41066e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0216 | 2.0216 | 2.0216 | 0.0 | 72.37 Neigh | 0.40566 | 0.40566 | 0.40566 | 0.0 | 14.52 Comm | 0.10586 | 0.10586 | 0.10586 | 0.0 | 3.79 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.04 Other | | 0.2589 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 1375939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375939 -1582.6286 -1582.6286 141.18124 -65.374879 15.124272 473.79432 -1582.6286 0 1376000 -1582.6288 -1582.6288 2.3630924 2.233667 2.1951481 2.6604622 -1582.6288 0 1376100 -1582.6288 -1582.6288 0.38047727 0.31990853 0.33085212 0.49067116 -1582.6288 0 1376188 -1582.6288 -1582.6288 0.17586327 0.35172308 -0.081799711 0.25766645 -1582.6288 0 Loop time of 0.68736 on 1 procs for 249 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 = -1582.62863954 -1582.62878289 -1582.62878289 Force two-norm initial, final = 0.574845 0.000544132 Force max component initial, final = 0.546852 0.000405966 Final line search alpha, max atom move = 1 0.000405966 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43761 | 0.43761 | 0.43761 | 0.0 | 63.67 Neigh | 0.12711 | 0.12711 | 0.12711 | 0.0 | 18.49 Comm | 0.032536 | 0.032536 | 0.032536 | 0.0 | 4.73 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.05 Other | | 0.08974 | | | 13.06 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: 59393 ave 59393 max 59393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59393 Ave neighs/atom = 512.009 Neighbor list builds = 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 : 1376188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376188 -1582.7108 -1582.7108 -352.59959 173.05745 -32.176703 -1198.6795 -1582.7108 0 1376200 -1582.7115 -1582.7115 -45.376673 -54.851457 -20.489409 -60.789153 -1582.7115 0 1376300 -1582.7117 -1582.7117 16.993131 0.96888562 -35.202609 85.213117 -1582.7117 0 1376400 -1582.7117 -1582.7117 0.17344951 0.74552358 -0.63271638 0.40754132 -1582.7117 0 1376500 -1582.7117 -1582.7117 -0.016834322 0.55520048 0.31593242 -0.92163587 -1582.7117 0 1376600 -1582.7117 -1582.7117 0.052706789 0.15468166 0.70260276 -0.69916405 -1582.7117 0 1376609 -1582.7117 -1582.7117 -0.0061965944 -0.29757384 0.046431374 0.23255268 -1582.7117 0 Loop time of 1.46304 on 1 procs for 421 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 = -1582.71083907 -1582.71167233 -1582.71167233 Force two-norm initial, final = 1.4474 0.000545454 Force max component initial, final = 1.38354 0.000343447 Final line search alpha, max atom move = 1 0.000343447 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0208 | 1.0208 | 1.0208 | 0.0 | 69.77 Neigh | 0.31061 | 0.31061 | 0.31061 | 0.0 | 21.23 Comm | 0.047919 | 0.047919 | 0.047919 | 0.0 | 3.28 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.04 Other | | 0.08306 | | | 5.68 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: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376609 -1582.9069 -1582.9069 -911.89403 324.42005 -132.25249 -2927.8496 -1582.9069 0 1376700 -1582.9118 -1582.9118 12.575089 37.29549 25.218132 -24.788356 -1582.9118 0 1376800 -1582.9119 -1582.9119 -2.7220907 -1.4536363 -1.9694836 -4.7431524 -1582.9119 0 1376900 -1582.9119 -1582.9119 -2.606264 1.6932086 -5.8173149 -3.6946856 -1582.9119 0 1377000 -1582.9119 -1582.9119 0.87094956 1.0293211 0.55298171 1.0305459 -1582.9119 0 1377100 -1582.9119 -1582.9119 0.25827631 0.26731765 0.42153882 0.085972459 -1582.9119 0 1377200 -1582.9119 -1582.9119 0.025574175 0.11842178 0.024529411 -0.066228668 -1582.9119 0 1377300 -1582.9119 -1582.9119 0.011559652 0.0047816797 0.0047276688 0.025169609 -1582.9119 0 1377358 -1582.9119 -1582.9119 -2.3260047e-06 0.00050341426 0.00057750416 -0.0010878964 -1582.9119 0 Loop time of 1.73799 on 1 procs for 749 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 = -1582.90692742 -1582.91188701 -1582.91188701 Force two-norm initial, final = 3.51969 3.24594e-06 Force max component initial, final = 3.37922 1.25561e-06 Final line search alpha, max atom move = 1 1.25561e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2924 | 1.2924 | 1.2924 | 0.0 | 74.36 Neigh | 0.21688 | 0.21688 | 0.21688 | 0.0 | 12.48 Comm | 0.061093 | 0.061093 | 0.061093 | 0.0 | 3.52 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.05 Other | | 0.1665 | | | 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: 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 = 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 : 1377358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377358 -1583.2189 -1583.2189 -1438.9432 464.69517 -194.22842 -4587.2963 -1583.2189 0 1377400 -1583.2304 -1583.2304 63.625465 303.63772 -166.40875 53.647426 -1583.2304 0 1377500 -1583.2313 -1583.2313 -10.117854 45.207319 10.786935 -86.347816 -1583.2313 0 1377600 -1583.2313 -1583.2313 -7.0560526 -8.3126383 -2.8748739 -9.9806457 -1583.2313 0 1377700 -1583.2313 -1583.2313 -0.34907218 -0.4825847 0.83504866 -1.3996805 -1583.2313 0 1377800 -1583.2313 -1583.2313 0.074333703 2.3913843 0.86118087 -3.0295641 -1583.2313 0 1377900 -1583.2313 -1583.2313 -0.094084851 0.047375345 -0.1635694 -0.16606049 -1583.2313 0 1378000 -1583.2313 -1583.2313 -0.042396619 -0.040491066 -0.033259478 -0.053439313 -1583.2313 0 1378089 -1583.2313 -1583.2313 -0.0016007788 -0.001578364 -0.0016517459 -0.0015722265 -1583.2313 0 Loop time of 1.73018 on 1 procs for 731 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 = -1583.21891091 -1583.2313381 -1583.2313381 Force two-norm initial, final = 5.50944 4.49401e-06 Force max component initial, final = 5.29387 1.90583e-06 Final line search alpha, max atom move = 1 1.90583e-06 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2341 | 1.2341 | 1.2341 | 0.0 | 71.33 Neigh | 0.27979 | 0.27979 | 0.27979 | 0.0 | 16.17 Comm | 0.060316 | 0.060316 | 0.060316 | 0.0 | 3.49 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.0087388 | 0.0087388 | 0.0087388 | 0.0 | 0.51 Other | | 0.1471 | | | 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: 59413 ave 59413 max 59413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59413 Ave neighs/atom = 512.181 Neighbor list builds = 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 : 1378089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378089 -1583.6498 -1583.6498 -1979.7944 549.23837 -284.06996 -6204.5516 -1583.6498 0 1378100 -1583.6682 -1583.6682 172.3767 609.01463 -1292.139 1200.2545 -1583.6682 0 1378200 -1583.6728 -1583.6728 -267.84475 -285.38345 -113.20399 -404.94681 -1583.6728 0 1378300 -1583.673 -1583.673 -1.3263338 0.46946962 -1.9980183 -2.4504528 -1583.673 0 1378400 -1583.673 -1583.673 -3.2157327 -16.82565 -2.9135845 10.092036 -1583.673 0 1378500 -1583.673 -1583.673 0.66415256 -0.61208134 3.3149954 -0.71045637 -1583.673 0 1378600 -1583.673 -1583.673 0.34250472 -0.27563716 0.92575677 0.37739454 -1583.673 0 1378700 -1583.673 -1583.673 0.072326371 0.051343899 0.076728954 0.08890626 -1583.673 0 1378800 -1583.673 -1583.673 0.0014466377 0.0014407402 0.0014770447 0.0014221282 -1583.673 0 1378900 -1583.673 -1583.673 -4.8958013e-07 -8.7818814e-07 2.7445232e-06 -3.3350755e-06 -1583.673 0 1379000 -1583.673 -1583.673 7.5213921e-08 1.3401765e-07 5.8226726e-08 3.3397387e-08 -1583.673 0 1379043 -1583.673 -1583.673 2.2439319e-08 3.5693477e-08 2.4678666e-08 6.945814e-09 -1583.673 0 Loop time of 2.13662 on 1 procs for 954 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 = -1583.64978614 -1583.67300285 -1583.67300285 Force two-norm initial, final = 7.44551 7.01014e-11 Force max component initial, final = 7.15887 4.11718e-11 Final line search alpha, max atom move = 1 4.11718e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.539 | 1.539 | 1.539 | 0.0 | 72.03 Neigh | 0.2798 | 0.2798 | 0.2798 | 0.0 | 13.10 Comm | 0.0897 | 0.0897 | 0.0897 | 0.0 | 4.20 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.0012035 | 0.0012035 | 0.0012035 | 0.0 | 0.06 Other | | 0.2266 | | | 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: 59445 ave 59445 max 59445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59445 Ave neighs/atom = 512.457 Neighbor list builds = 210 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379043 -1584.2026 -1584.2026 -2476.1238 676.41784 -349.87559 -7754.9135 -1584.2026 0 1379100 -1584.2379 -1584.2379 -209.14581 -577.59456 -1149.0687 1099.2258 -1584.2379 0 1379200 -1584.2396 -1584.2396 -5.893002 -58.333007 -18.822754 59.476755 -1584.2396 0 1379300 -1584.2397 -1584.2397 4.066666 2.810478 5.6295107 3.7600093 -1584.2397 0 1379400 -1584.2397 -1584.2397 -1.9405565 -3.2069989 0.86334699 -3.4780177 -1584.2397 0 1379500 -1584.2397 -1584.2397 0.09533487 0.29454665 -0.20877279 0.20023075 -1584.2397 0 1379528 -1584.2397 -1584.2397 -0.19174471 0.024903388 -0.37396948 -0.22616804 -1584.2397 0 Loop time of 1.48205 on 1 procs for 485 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 = -1584.20264229 -1584.23970669 -1584.23970669 Force two-norm initial, final = 9.3064 0.000639865 Force max component initial, final = 8.94537 0.000431252 Final line search alpha, max atom move = 1 0.000431252 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84686 | 0.84686 | 0.84686 | 0.0 | 57.14 Neigh | 0.45719 | 0.45719 | 0.45719 | 0.0 | 30.85 Comm | 0.080246 | 0.080246 | 0.080246 | 0.0 | 5.41 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.04 Other | | 0.09704 | | | 6.55 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: 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 = 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 : 1379528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379528 -1584.8794 -1584.8794 -3031.712 682.20581 -496.13957 -9281.2021 -1584.8794 0 1379600 -1584.9317 -1584.9317 -364.44951 -963.82839 -56.241732 -73.278414 -1584.9317 0 1379700 -1584.9332 -1584.9332 23.404489 22.721688 77.884212 -30.392434 -1584.9332 0 1379800 -1584.9332 -1584.9332 11.075433 27.133805 -0.85664718 6.9491402 -1584.9332 0 1379900 -1584.9332 -1584.9332 4.4210914 4.7774459 4.9593958 3.5264325 -1584.9332 0 1380000 -1584.9332 -1584.9332 -9.4107468 -11.808414 1.661025 -18.084851 -1584.9332 0 1380100 -1584.9332 -1584.9332 2.7448615 2.0182823 2.8806467 3.3356556 -1584.9332 0 1380200 -1584.9332 -1584.9332 0.014031759 0.006345044 0.030709064 0.0050411688 -1584.9332 0 1380243 -1584.9332 -1584.9332 5.1240531e-05 0.00030146563 -0.00015261973 4.8756953e-06 -1584.9332 0 Loop time of 1.80922 on 1 procs for 715 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 = -1584.87940425 -1584.93323224 -1584.93323224 Force two-norm initial, final = 11.129 3.47152e-06 Force max component initial, final = 10.7025 7.56196e-07 Final line search alpha, max atom move = 1 7.56196e-07 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1894 | 1.1894 | 1.1894 | 0.0 | 65.74 Neigh | 0.39209 | 0.39209 | 0.39209 | 0.0 | 21.67 Comm | 0.067281 | 0.067281 | 0.067281 | 0.0 | 3.72 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.05 Other | | 0.1593 | | | 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: 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 = 270 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380243 -1585.6783 -1585.6783 -3482.9176 721.14354 -519.5263 -10650.37 -1585.6783 0 1380300 -1585.7467 -1585.7467 -134.64386 -120.79471 -856.24767 573.1108 -1585.7467 0 1380400 -1585.7499 -1585.7499 -23.5398 -18.460488 -29.006692 -23.152218 -1585.7499 0 1380500 -1585.7501 -1585.7501 -37.417341 -41.054613 -24.985728 -46.211681 -1585.7501 0 1380600 -1585.7501 -1585.7501 0.9168302 0.8875633 1.2669879 0.59593939 -1585.7501 0 1380700 -1585.7501 -1585.7501 4.1383565 6.0789533 2.3449494 3.9911667 -1585.7501 0 1380800 -1585.7501 -1585.7501 0.14851077 -0.015221253 0.17570328 0.28505029 -1585.7501 0 1380900 -1585.7501 -1585.7501 0.00065877136 0.00057365785 0.0008742383 0.00052841793 -1585.7501 0 1380981 -1585.7501 -1585.7501 3.9853868e-06 3.7366339e-06 4.2483342e-06 3.9711924e-06 -1585.7501 0 Loop time of 1.78638 on 1 procs for 738 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 = -1585.67827012 -1585.75013066 -1585.75013066 Force two-norm initial, final = 12.7623 8.20114e-09 Force max component initial, final = 12.2765 4.89507e-09 Final line search alpha, max atom move = 1 4.89507e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2333 | 1.2333 | 1.2333 | 0.0 | 69.04 Neigh | 0.29811 | 0.29811 | 0.29811 | 0.0 | 16.69 Comm | 0.083166 | 0.083166 | 0.083166 | 0.0 | 4.66 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.05 Other | | 0.1707 | | | 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: 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 = 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 : 1380981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380981 -1586.5873 -1586.5873 -3815.2998 684.38152 -499.57091 -11630.71 -1586.5873 0 1381000 -1586.6641 -1586.6641 -214.46873 -248.3173 -171.35682 -223.73207 -1586.6641 0 1381100 -1586.6755 -1586.6755 148.32433 -197.10342 441.13805 200.93838 -1586.6755 0 1381200 -1586.6756 -1586.6756 -8.8780618 -10.040232 -1.0295945 -15.564359 -1586.6756 0 1381300 -1586.6756 -1586.6756 -7.3166856 22.319551 -35.744704 -8.5249033 -1586.6756 0 1381400 -1586.6756 -1586.6756 0.036823086 -0.068701993 -0.60905872 0.78822997 -1586.6756 0 1381500 -1586.6756 -1586.6756 0.014807075 0.69971163 -0.38340578 -0.27188462 -1586.6756 0 1381600 -1586.6756 -1586.6756 -0.75358672 -0.66652855 -0.59601526 -0.99821636 -1586.6756 0 1381696 -1586.6756 -1586.6756 0.065878633 -0.088379059 0.27772501 0.0082899487 -1586.6756 0 Loop time of 2.209 on 1 procs for 715 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 = -1586.58734567 -1586.67562759 -1586.67562759 Force two-norm initial, final = 13.9365 0.000380672 Force max component initial, final = 13.4006 0.000319851 Final line search alpha, max atom move = 1 0.000319851 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4323 | 1.4323 | 1.4323 | 0.0 | 64.84 Neigh | 0.52502 | 0.52502 | 0.52502 | 0.0 | 23.77 Comm | 0.091542 | 0.091542 | 0.091542 | 0.0 | 4.14 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.04 Other | | 0.1592 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 246 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381696 -1587.5765 -1587.5765 -4008.379 560.31188 -469.13275 -12116.316 -1587.5765 0 1381700 -1587.6337 -1587.6337 2805.6819 5203.5964 9142.4092 -5928.9598 -1587.6337 0 1381800 -1587.6746 -1587.6746 -44.876857 -46.142227 -38.743492 -49.744852 -1587.6746 0 1381900 -1587.6754 -1587.6754 19.193919 56.414311 31.935885 -30.768439 -1587.6754 0 1382000 -1587.6754 -1587.6754 10.960428 9.4197666 11.649701 11.811815 -1587.6754 0 1382100 -1587.6754 -1587.6754 -2.8601325 -0.62271933 -14.515566 6.5578883 -1587.6754 0 1382200 -1587.6754 -1587.6754 -0.45610998 -4.4980513 -0.92095179 4.0506731 -1587.6754 0 1382300 -1587.6754 -1587.6754 0.22633328 0.30668732 0.22472325 0.14758927 -1587.6754 0 1382400 -1587.6754 -1587.6754 0.14427497 1.1853878 -2.4411116 1.6885488 -1587.6754 0 1382489 -1587.6754 -1587.6754 -0.024466463 -0.040487183 0.016897129 -0.049809336 -1587.6754 0 Loop time of 1.70889 on 1 procs for 793 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 = -1587.57648747 -1587.6754415 -1587.6754415 Force two-norm initial, final = 14.5215 7.6601e-05 Force max component initial, final = 13.9534 5.73644e-05 Final line search alpha, max atom move = 1 5.73644e-05 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1951 | 1.1951 | 1.1951 | 0.0 | 69.93 Neigh | 0.2888 | 0.2888 | 0.2888 | 0.0 | 16.90 Comm | 0.065018 | 0.065018 | 0.065018 | 0.0 | 3.80 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.05 Other | | 0.159 | | | 9.30 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: 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 = 256 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382489 -1588.5859 -1588.5859 -4048.8185 268.48844 -401.01241 -12013.931 -1588.5859 0 1382500 -1588.6636 -1588.6636 -899.26825 -53.040847 -2269.4568 -375.3071 -1588.6636 0 1382600 -1588.6839 -1588.6839 19.864123 237.7281 -288.92707 110.79134 -1588.6839 0 1382700 -1588.6842 -1588.6842 -56.331316 -82.650618 88.135714 -174.47905 -1588.6842 0 1382800 -1588.6842 -1588.6842 2.7969331 10.15667 -4.6169226 2.8510524 -1588.6842 0 1382900 -1588.6842 -1588.6842 0.4781745 0.96617051 0.080589124 0.38776387 -1588.6842 0 1383000 -1588.6842 -1588.6842 0.29960641 0.079581453 0.30419827 0.51503952 -1588.6842 0 1383100 -1588.6842 -1588.6842 -0.0080618285 -0.014144219 0.064767885 -0.074809151 -1588.6842 0 1383200 -1588.6842 -1588.6842 -0.00034488998 -0.00044569943 -0.0001545675 -0.00043440301 -1588.6842 0 1383269 -1588.6842 -1588.6842 -0.0017276659 -0.022264173 0.003797502 0.013283674 -1588.6842 0 Loop time of 1.56842 on 1 procs for 780 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1588.58587622 -1588.68417302 -1588.68417302 Force two-norm initial, final = 14.3884 3.02423e-05 Force max component initial, final = 13.8287 2.56117e-05 Final line search alpha, max atom move = 1 2.56117e-05 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1139 | 1.1139 | 1.1139 | 0.0 | 71.02 Neigh | 0.24761 | 0.24761 | 0.24761 | 0.0 | 15.79 Comm | 0.061551 | 0.061551 | 0.061551 | 0.0 | 3.92 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.06 Other | | 0.1443 | | | 9.20 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: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 208 Dangerous builds = 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 : 1383269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383269 -1589.518 -1589.518 -3604.3807 -36.256163 -126.25892 -10650.627 -1589.518 0 1383300 -1589.5907 -1589.5907 -680.54819 -1603.1094 268.54467 -707.07983 -1589.5907 0 1383400 -1589.5967 -1589.5967 -241.56272 -462.59192 341.93448 -604.03073 -1589.5967 0 1383500 -1589.5969 -1589.5969 4.2909388 21.088008 -32.841179 24.625988 -1589.5969 0 1383600 -1589.5969 -1589.5969 2.508438 7.486246 7.2106812 -7.1716131 -1589.5969 0 1383700 -1589.5969 -1589.5969 -1.2798815 -3.4854086 0.02971745 -0.38395348 -1589.5969 0 1383800 -1589.5969 -1589.5969 -0.085644576 -0.059570324 -0.13314489 -0.06421851 -1589.5969 0 1383900 -1589.5969 -1589.5969 -0.089410513 -0.10356765 0.033082614 -0.1977465 -1589.5969 0 1384000 -1589.5969 -1589.5969 -0.00012111297 -0.002491999 0.0016055661 0.00052309403 -1589.5969 0 1384100 -1589.5969 -1589.5969 -4.960018e-05 -5.4868105e-05 -5.1352307e-05 -4.2580128e-05 -1589.5969 0 1384200 -1589.5969 -1589.5969 2.5171924e-08 6.8736002e-09 -1.5323366e-08 8.3965537e-08 -1589.5969 0 1384236 -1589.5969 -1589.5969 9.0451028e-09 9.6686822e-08 -9.749946e-08 2.7947947e-08 -1589.5969 0 Loop time of 2.03035 on 1 procs for 967 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 = -1589.51803981 -1589.59686509 -1589.59686509 Force two-norm initial, final = 12.7614 1.66033e-10 Force max component initial, final = 12.2536 1.12131e-10 Final line search alpha, max atom move = 1 1.12131e-10 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4788 | 1.4788 | 1.4788 | 0.0 | 72.83 Neigh | 0.28584 | 0.28584 | 0.28584 | 0.0 | 14.08 Comm | 0.074749 | 0.074749 | 0.074749 | 0.0 | 3.68 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.01 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.05 Other | | 0.1896 | | | 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: 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 = 236 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 : 1384236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384236 -1590.2332 -1590.2332 -2707.6487 -404.21763 201.59458 -7920.3231 -1590.2332 0 1384300 -1590.275 -1590.275 344.09119 721.93268 -98.259226 408.60012 -1590.275 0 1384400 -1590.2762 -1590.2762 -18.190107 -39.173348 45.769964 -61.166936 -1590.2762 0 1384500 -1590.2763 -1590.2763 -15.087182 -20.485496 -14.577483 -10.198568 -1590.2763 0 1384600 -1590.2763 -1590.2763 -4.689865 -7.5266835 -4.1810184 -2.361893 -1590.2763 0 1384700 -1590.2763 -1590.2763 0.94241919 1.208611 0.4487511 1.1698955 -1590.2763 0 1384800 -1590.2763 -1590.2763 -0.088654728 0.030889888 -0.15989894 -0.13695513 -1590.2763 0 1384900 -1590.2763 -1590.2763 -0.057747795 0.034649172 0.0022994827 -0.21019204 -1590.2763 0 1385000 -1590.2763 -1590.2763 -0.0005218026 -0.0063193325 -0.010547422 0.015301347 -1590.2763 0 1385100 -1590.2763 -1590.2763 -4.1552316e-07 2.4730689e-06 -5.3018973e-05 4.9299335e-05 -1590.2763 0 1385200 -1590.2763 -1590.2763 -3.6494383e-06 -3.2231025e-06 -1.5670108e-06 -6.1582015e-06 -1590.2763 0 1385280 -1590.2763 -1590.2763 1.5713815e-08 9.4384029e-08 2.5808365e-08 -7.305095e-08 -1590.2763 0 Loop time of 2.70818 on 1 procs for 1044 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 = -1590.23321252 -1590.27627837 -1590.27627837 Force two-norm initial, final = 9.51018 1.83971e-10 Force max component initial, final = 9.10855 1.08504e-10 Final line search alpha, max atom move = 1 1.08504e-10 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9808 | 1.9808 | 1.9808 | 0.0 | 73.14 Neigh | 0.33665 | 0.33665 | 0.33665 | 0.0 | 12.43 Comm | 0.10023 | 0.10023 | 0.10023 | 0.0 | 3.70 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.04 Other | | 0.2891 | | | 10.68 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: 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 = 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 : 1385280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385280 -1590.5826 -1590.5826 -1338.9852 -883.81103 624.99622 -3758.1408 -1590.5826 0 1385300 -1590.5907 -1590.5907 -995.20464 -1997.8816 -694.27243 -293.45992 -1590.5907 0 1385400 -1590.5919 -1590.5919 98.876814 28.598111 -9.7027073 277.73504 -1590.5919 0 1385500 -1590.5919 -1590.5919 -5.8846988 -7.1627582 -14.619121 4.1277832 -1590.5919 0 1385600 -1590.5919 -1590.5919 8.1251995 14.239631 -1.8625373 11.998505 -1590.5919 0 1385700 -1590.5919 -1590.5919 0.25770016 -0.044717281 0.32099587 0.49682189 -1590.5919 0 1385800 -1590.5919 -1590.5919 0.16554252 0.40385621 0.092062324 0.00070901858 -1590.5919 0 1385900 -1590.5919 -1590.5919 0.041414643 -0.063629684 0.12208195 0.065791663 -1590.5919 0 1386000 -1590.5919 -1590.5919 0.012335994 -0.011408159 -0.0005333127 0.048949455 -1590.5919 0 1386100 -1590.5919 -1590.5919 -0.0024566738 0.0025840009 0.011089602 -0.021043624 -1590.5919 0 1386200 -1590.5919 -1590.5919 2.4549634e-05 0.00014928569 2.0163065e-05 -9.5799856e-05 -1590.5919 0 1386300 -1590.5919 -1590.5919 -6.9270196e-07 1.6549733e-06 -7.389899e-07 -2.9940893e-06 -1590.5919 0 1386344 -1590.5919 -1590.5919 5.5362479e-07 1.6467652e-06 3.8318294e-07 -3.6907374e-07 -1590.5919 0 Loop time of 2.14329 on 1 procs for 1064 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 = -1590.5825876 -1590.59194134 -1590.59194134 Force two-norm initial, final = 4.67456 2.44482e-09 Force max component initial, final = 4.32069 1.89302e-09 Final line search alpha, max atom move = 1 1.89302e-09 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6024 | 1.6024 | 1.6024 | 0.0 | 74.76 Neigh | 0.26758 | 0.26758 | 0.26758 | 0.0 | 12.48 Comm | 0.07689 | 0.07689 | 0.07689 | 0.0 | 3.59 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0012159 | 0.0012159 | 0.0012159 | 0.0 | 0.06 Other | | 0.1949 | | | 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: 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 = 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 : 1386344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386344 -1590.4916 -1590.4916 363.28328 -1315.2865 1165.0314 1240.1049 -1590.4916 0 1386400 -1590.4927 -1590.4927 -14.132859 -1.1369498 -32.493617 -8.7680115 -1590.4927 0 1386500 -1590.4927 -1590.4927 -6.062629 -9.6099576 -6.6240725 -1.953857 -1590.4927 0 1386600 -1590.4927 -1590.4927 -1.538435 -3.7585478 -0.10131174 -0.75544538 -1590.4927 0 1386700 -1590.4927 -1590.4927 0.062566311 0.22327677 -1.1178554 1.0822775 -1590.4927 0 1386785 -1590.4927 -1590.4927 -0.27380278 0.13710261 -0.87605391 -0.08245705 -1590.4927 0 Loop time of 0.85624 on 1 procs for 441 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 = -1590.49155417 -1590.49272093 -1590.49272093 Force two-norm initial, final = 2.51072 0.00103085 Force max component initial, final = 1.51196 0.001007 Final line search alpha, max atom move = 1 0.001007 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65161 | 0.65161 | 0.65161 | 0.0 | 76.10 Neigh | 0.093944 | 0.093944 | 0.093944 | 0.0 | 10.97 Comm | 0.031375 | 0.031375 | 0.031375 | 0.0 | 3.66 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.06 Other | | 0.07872 | | | 9.19 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: 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 = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386785 -1590.0149 -1590.0149 1988.3548 -1554.9004 1562.6405 5957.3243 -1590.0149 0 1386800 -1590.0329 -1590.0329 569.20085 -580.62191 3152.4564 -864.23189 -1590.0329 0 1386900 -1590.0364 -1590.0364 -5.5460253 -23.414 54.504967 -47.729043 -1590.0364 0 1387000 -1590.0365 -1590.0365 13.103927 0.56332629 10.232162 28.516292 -1590.0365 0 1387100 -1590.0365 -1590.0365 0.14381781 0.0080934909 2.0797408 -1.6563809 -1590.0365 0 1387200 -1590.0365 -1590.0365 -0.13874437 0.21607265 -0.76543917 0.13313341 -1590.0365 0 1387300 -1590.0365 -1590.0365 -0.058501633 0.0016134177 -0.14497724 -0.032141081 -1590.0365 0 1387400 -1590.0365 -1590.0365 0.005061195 0.0030713818 -0.0033592855 0.015471489 -1590.0365 0 1387500 -1590.0365 -1590.0365 -6.1870527e-05 0.00018685967 -0.00031156887 -6.0902384e-05 -1590.0365 0 1387600 -1590.0365 -1590.0365 -2.0458075e-07 -6.1646458e-06 -3.1096003e-07 5.8618636e-06 -1590.0365 0 1387700 -1590.0365 -1590.0365 -1.9253583e-07 -4.541801e-08 -2.8980511e-07 -2.4238436e-07 -1590.0365 0 1387755 -1590.0365 -1590.0365 8.8565119e-08 4.3218598e-08 1.7076627e-07 5.1710493e-08 -1590.0365 0 Loop time of 2.6089 on 1 procs for 970 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 = -1590.01489855 -1590.03647726 -1590.03647726 Force two-norm initial, final = 7.57929 2.18501e-10 Force max component initial, final = 6.84837 1.96326e-10 Final line search alpha, max atom move = 1 1.96326e-10 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9706 | 1.9706 | 1.9706 | 0.0 | 75.53 Neigh | 0.26575 | 0.26575 | 0.26575 | 0.0 | 10.19 Comm | 0.11469 | 0.11469 | 0.11469 | 0.0 | 4.40 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.04 Other | | 0.2565 | | | 9.83 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: 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 = 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 : 1387755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387755 -1589.3018 -1589.3018 3161.9666 -1629.6073 1790.7121 9324.7949 -1589.3018 0 1387800 -1589.3489 -1589.3489 24.538673 -7.4276755 88.384515 -7.3408209 -1589.3489 0 1387900 -1589.351 -1589.351 -162.57892 -138.01409 -93.648123 -256.07456 -1589.351 0 1388000 -1589.3511 -1589.3511 12.163286 -5.8371207 29.421195 12.905785 -1589.3511 0 1388100 -1589.3511 -1589.3511 5.5708285 -7.2887115 15.065793 8.9354044 -1589.3511 0 1388200 -1589.3511 -1589.3511 3.6557369 -1.1898833 -2.284748 14.441842 -1589.3511 0 1388299 -1589.3511 -1589.3511 0.017613503 -0.10068262 0.080205998 0.073317129 -1589.3511 0 Loop time of 1.06088 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.30176883 -1589.35114015 -1589.35114015 Force two-norm initial, final = 11.5091 0.000194957 Force max component initial, final = 10.7216 0.000115819 Final line search alpha, max atom move = 1 0.000115819 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69242 | 0.69242 | 0.69242 | 0.0 | 65.27 Neigh | 0.23754 | 0.23754 | 0.23754 | 0.0 | 22.39 Comm | 0.044057 | 0.044057 | 0.044057 | 0.0 | 4.15 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.06 Other | | 0.08616 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 223 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 : 1388299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388299 -1588.5069 -1588.5069 3627.1777 -1646.9916 1788.4304 10740.094 -1588.5069 0 1388300 -1588.5104 -1588.5104 -2432.0161 -3257.7271 -2260.6009 -1777.7202 -1588.5104 0 1388400 -1588.5709 -1588.5709 70.328458 68.651739 105.44892 36.88471 -1588.5709 0 1388500 -1588.5714 -1588.5714 6.5998793 4.8766289 16.217077 -1.294068 -1588.5714 0 1388600 -1588.5714 -1588.5714 -2.842143 -1.4335329 -0.21126909 -6.8816271 -1588.5714 0 1388700 -1588.5714 -1588.5714 2.3656296 1.5473147 2.604225 2.945349 -1588.5714 0 1388800 -1588.5714 -1588.5714 -1.0884131 -1.6438686 -0.25568647 -1.3656841 -1588.5714 0 1388897 -1588.5714 -1588.5714 0.13812701 -0.20663224 0.32677267 0.29424061 -1588.5714 0 Loop time of 1.29069 on 1 procs for 598 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 = -1588.50687472 -1588.5714277 -1588.5714277 Force two-norm initial, final = 13.169 0.000892662 Force max component initial, final = 12.3526 0.000375936 Final line search alpha, max atom move = 1 0.000375936 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89162 | 0.89162 | 0.89162 | 0.0 | 69.08 Neigh | 0.22329 | 0.22329 | 0.22329 | 0.0 | 17.30 Comm | 0.045605 | 0.045605 | 0.045605 | 0.0 | 3.53 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.05 Other | | 0.1294 | | | 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: 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 = 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 : 1388897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388897 -1587.7313 -1587.7313 3694.9735 -1487.4453 1652.691 10919.675 -1587.7313 0 1388900 -1587.7398 -1587.7398 4133.7825 2142.6282 730.33831 9528.3809 -1587.7398 0 1389000 -1587.7959 -1587.7959 13.628287 -152.00201 49.627182 143.25969 -1587.7959 0 1389100 -1587.7964 -1587.7964 -3.2873951 -5.9459768 -2.4201176 -1.496091 -1587.7964 0 1389200 -1587.7964 -1587.7964 1.475302 0.46014077 2.524928 1.4408372 -1587.7964 0 1389300 -1587.7964 -1587.7964 0.41555825 0.38862669 0.44543875 0.4126093 -1587.7964 0 1389400 -1587.7964 -1587.7964 0.0045417137 -0.042180785 -0.025290917 0.081096843 -1587.7964 0 1389500 -1587.7964 -1587.7964 0.00015379726 0.00070935904 -0.00018185172 -6.6115552e-05 -1587.7964 0 1389600 -1587.7964 -1587.7964 0.00033118216 0.000512172 0.00012277374 0.00035860076 -1587.7964 0 1389700 -1587.7964 -1587.7964 8.9514235e-08 1.1271239e-07 6.5157422e-08 9.067289e-08 -1587.7964 0 1389721 -1587.7964 -1587.7964 5.1859428e-08 3.4904845e-08 4.6239163e-08 7.4434277e-08 -1587.7964 0 Loop time of 1.47789 on 1 procs for 824 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1587.73127407 -1587.79644037 -1587.79644037 Force two-norm initial, final = 13.3204 1.32675e-10 Force max component initial, final = 12.5636 8.56359e-11 Final line search alpha, max atom move = 1 8.56359e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0456 | 1.0456 | 1.0456 | 0.0 | 70.75 Neigh | 0.2446 | 0.2446 | 0.2446 | 0.0 | 16.55 Comm | 0.058549 | 0.058549 | 0.058549 | 0.0 | 3.96 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 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: 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 = 223 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 : 1389721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389721 -1587.0354 -1587.0354 3346.035 -1401.0077 1418.6616 10020.451 -1587.0354 0 1389800 -1587.0893 -1587.0893 37.87183 8.369213 118.55991 -13.31363 -1587.0893 0 1389900 -1587.09 -1587.09 -7.2682456 2.8282918 -12.525852 -12.107176 -1587.09 0 1390000 -1587.09 -1587.09 1.794839 2.193812 1.4824903 1.7082145 -1587.09 0 1390100 -1587.09 -1587.09 1.975091 0.80978824 1.946982 3.1685028 -1587.09 0 1390200 -1587.09 -1587.09 0.084048926 0.26611507 -0.46600792 0.45203963 -1587.09 0 1390300 -1587.09 -1587.09 -0.020390786 -0.009427384 -0.02829172 -0.023453255 -1587.09 0 1390400 -1587.09 -1587.09 -0.00096597736 -0.0016267613 -0.00039873358 -0.00087243724 -1587.09 0 1390500 -1587.09 -1587.09 -1.8055517e-06 -1.746123e-06 -2.0568738e-06 -1.6136584e-06 -1587.09 0 1390544 -1587.09 -1587.09 5.0935038e-08 -6.529288e-09 1.0829106e-07 5.1043338e-08 -1587.09 0 Loop time of 1.39541 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1587.03535697 -1587.09003929 -1587.09003929 Force two-norm initial, final = 12.2122 1.58114e-10 Force max component initial, final = 11.5333 1.24677e-10 Final line search alpha, max atom move = 1 1.24677e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0424 | 1.0424 | 1.0424 | 0.0 | 74.71 Neigh | 0.17154 | 0.17154 | 0.17154 | 0.0 | 12.29 Comm | 0.053603 | 0.053603 | 0.053603 | 0.0 | 3.84 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.06 Other | | 0.1269 | | | 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: 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 = 163 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390544 -1586.445 -1586.445 2909.3906 -1104.426 1188.2283 8644.3694 -1586.445 0 1390600 -1586.4844 -1586.4844 58.489069 118.44292 -49.605372 106.62966 -1586.4844 0 1390700 -1586.4856 -1586.4856 34.797882 53.961554 14.800546 35.631546 -1586.4856 0 1390800 -1586.4857 -1586.4857 0.69750993 -1.1557571 6.8609749 -3.612688 -1586.4857 0 1390900 -1586.4857 -1586.4857 1.0616367 0.53618814 0.80738868 1.8413331 -1586.4857 0 1391000 -1586.4857 -1586.4857 0.17523444 0.4976948 -0.23676687 0.26477539 -1586.4857 0 1391100 -1586.4857 -1586.4857 -0.025517263 0.075084652 -0.063515051 -0.088121391 -1586.4857 0 1391200 -1586.4857 -1586.4857 0.013603774 0.01850135 0.014185041 0.0081249309 -1586.4857 0 1391300 -1586.4857 -1586.4857 0.00082272433 0.00090988682 0.00082670038 0.00073158579 -1586.4857 0 1391400 -1586.4857 -1586.4857 5.2802805e-06 -5.9794247e-06 1.5619072e-05 6.2011943e-06 -1586.4857 0 1391500 -1586.4857 -1586.4857 2.8149082e-07 1.2181132e-08 4.463709e-07 3.8592042e-07 -1586.4857 0 1391600 -1586.4857 -1586.4857 -1.5770089e-07 -2.0172343e-07 -2.427985e-07 -2.8580729e-08 -1586.4857 0 1391661 -1586.4857 -1586.4857 -2.167952e-10 2.011842e-09 -1.6232444e-09 -1.0389832e-09 -1586.4857 0 Loop time of 2.16845 on 1 procs for 1117 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 = -1586.44502292 -1586.48566436 -1586.48566436 Force two-norm initial, final = 10.5099 1.68648e-11 Force max component initial, final = 9.9529 3.8961e-12 Final line search alpha, max atom move = 1 3.8961e-12 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.611 | 1.611 | 1.611 | 0.0 | 74.29 Neigh | 0.27051 | 0.27051 | 0.27051 | 0.0 | 12.48 Comm | 0.088629 | 0.088629 | 0.088629 | 0.0 | 4.09 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.05 Other | | 0.1969 | | | 9.08 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: 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 = 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 : 1391661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391661 -1585.9742 -1585.9742 2303.5621 -946.40547 915.5196 6941.5723 -1585.9742 0 1391700 -1585.9993 -1585.9993 -118.04296 -133.55633 22.430283 -243.00283 -1585.9993 0 1391800 -1586.0006 -1586.0006 -126.13384 -43.114692 -255.60394 -79.682883 -1586.0006 0 1391900 -1586.0006 -1586.0006 -0.15348375 -1.640863 0.15160178 1.02881 -1586.0006 0 1392000 -1586.0006 -1586.0006 -0.51575403 0.64188283 -1.1158248 -1.0733201 -1586.0006 0 1392100 -1586.0006 -1586.0006 -0.033974597 -0.20612564 -0.010862517 0.11506437 -1586.0006 0 1392200 -1586.0006 -1586.0006 0.029455957 0.032014074 0.0442485 0.012105296 -1586.0006 0 1392300 -1586.0006 -1586.0006 0.018515542 0.014753276 -0.00027400218 0.041067352 -1586.0006 0 1392400 -1586.0006 -1586.0006 0.0026845877 0.0053650455 0.0067478657 -0.0040591479 -1586.0006 0 1392500 -1586.0006 -1586.0006 1.0223578e-07 7.8934346e-07 -9.3507256e-07 4.5243644e-07 -1586.0006 0 1392575 -1586.0006 -1586.0006 4.1100133e-08 1.0421447e-07 7.5828394e-08 -5.674246e-08 -1586.0006 0 Loop time of 1.63453 on 1 procs for 914 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 = -1585.97417636 -1586.00059233 -1586.00059233 Force two-norm initial, final = 8.44088 1.74589e-10 Force max component initial, final = 7.99481 1.20062e-10 Final line search alpha, max atom move = 1 1.20062e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1709 | 1.1709 | 1.1709 | 0.0 | 71.63 Neigh | 0.263 | 0.263 | 0.263 | 0.0 | 16.09 Comm | 0.059863 | 0.059863 | 0.059863 | 0.0 | 3.66 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.01 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.06 Other | | 0.1396 | | | 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: 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 = 188 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392575 -1585.6266 -1585.6266 1730.5966 -669.96223 685.03376 5176.7183 -1585.6266 0 1392600 -1585.6398 -1585.6398 -107.05163 -85.080447 442.85985 -678.93429 -1585.6398 0 1392700 -1585.6411 -1585.6411 188.56705 244.38509 -217.14785 538.46391 -1585.6411 0 1392800 -1585.6412 -1585.6412 1.0181438 1.99682 3.2479768 -2.1903655 -1585.6412 0 1392900 -1585.6412 -1585.6412 -2.2233972 -1.6230686 -2.9488079 -2.098315 -1585.6412 0 1393000 -1585.6413 -1585.6413 0.10655876 2.4439284 -1.2882901 -0.83596208 -1585.6413 0 1393100 -1585.6413 -1585.6413 -0.9612532 -1.6734773 -1.5615585 0.35127621 -1585.6413 0 1393200 -1585.6413 -1585.6413 -2.0934161 -1.110159 -3.1436765 -2.0264128 -1585.6413 0 1393300 -1585.6413 -1585.6413 -0.4241363 -0.26473987 -0.61994742 -0.38772162 -1585.6413 0 1393400 -1585.6413 -1585.6413 0.0070819483 0.01945765 -0.0076222844 0.0094104797 -1585.6413 0 1393500 -1585.6413 -1585.6413 9.6574612e-05 -0.00023793297 0.00011090612 0.00041675068 -1585.6413 0 1393600 -1585.6413 -1585.6413 0.00016115991 0.00021565342 0.00015436776 0.00011345855 -1585.6413 0 1393700 -1585.6413 -1585.6413 4.6349693e-08 -5.6339422e-07 -2.9753556e-07 9.9997887e-07 -1585.6413 0 1393760 -1585.6413 -1585.6413 8.724149e-09 1.6632559e-08 7.3752488e-09 2.1646388e-09 -1585.6413 0 Loop time of 1.9557 on 1 procs for 1185 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1585.62658433 -1585.6412501 -1585.6412501 Force two-norm initial, final = 6.28499 2.535e-11 Force max component initial, final = 5.96368 1.91652e-11 Final line search alpha, max atom move = 1 1.91652e-11 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4879 | 1.4879 | 1.4879 | 0.0 | 76.08 Neigh | 0.21246 | 0.21246 | 0.21246 | 0.0 | 10.86 Comm | 0.074484 | 0.074484 | 0.074484 | 0.0 | 3.81 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.01 Modify | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.06 Other | | 0.1794 | | | 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: 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 = 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 : 1393760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393760 -1585.4049 -1585.4049 1047.2694 -521.4707 405.98079 3257.2982 -1585.4049 0 1393800 -1585.4105 -1585.4105 7.5518882 152.14751 -192.41124 62.919397 -1585.4105 0 1393900 -1585.4109 -1585.4109 4.8761008 1.5668308 6.3604113 6.7010602 -1585.4109 0 1394000 -1585.4109 -1585.4109 -1.9477069 -2.5494659 -4.7417342 1.4480793 -1585.4109 0 1394100 -1585.4109 -1585.4109 1.4810101 1.1936488 -0.22618252 3.475564 -1585.4109 0 1394200 -1585.4109 -1585.4109 0.37900979 0.50174376 0.42118166 0.21410395 -1585.4109 0 1394300 -1585.4109 -1585.4109 0.17177554 0.25277927 0.16837512 0.094172222 -1585.4109 0 1394400 -1585.4109 -1585.4109 0.13481793 0.063352478 0.10182554 0.23927576 -1585.4109 0 1394500 -1585.4109 -1585.4109 0.00099523652 0.0041003363 0.0040637039 -0.0051783306 -1585.4109 0 1394600 -1585.4109 -1585.4109 1.2146007e-05 1.2382731e-05 1.4694335e-05 9.3609561e-06 -1585.4109 0 1394700 -1585.4109 -1585.4109 3.6971785e-06 3.8153876e-06 3.0694158e-06 4.2067321e-06 -1585.4109 0 1394704 -1585.4109 -1585.4109 -4.6290758e-06 -5.6485331e-06 -4.2963076e-06 -3.9423866e-06 -1585.4109 0 Loop time of 1.59873 on 1 procs for 944 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 = -1585.40490432 -1585.41088808 -1585.41088808 Force two-norm initial, final = 3.96961 9.36367e-09 Force max component initial, final = 3.75319 6.50938e-09 Final line search alpha, max atom move = 1 6.50938e-09 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2055 | 1.2055 | 1.2055 | 0.0 | 75.41 Neigh | 0.18732 | 0.18732 | 0.18732 | 0.0 | 11.72 Comm | 0.059167 | 0.059167 | 0.059167 | 0.0 | 3.70 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.02 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.06 Other | | 0.1455 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 1394704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394704 -1585.309 -1585.309 515.85369 -160.83245 185.77988 1522.6136 -1585.309 0 1394800 -1585.3102 -1585.3102 -49.878836 -12.866614 -40.147226 -96.622668 -1585.3102 0 1394900 -1585.3102 -1585.3102 0.68248528 3.5922204 -7.8495146 6.30475 -1585.3102 0 1395000 -1585.3102 -1585.3102 -0.077865919 0.29947316 -0.22047083 -0.31260008 -1585.3102 0 1395100 -1585.3102 -1585.3102 -0.00029790706 0.0030285582 -0.0028327427 -0.0010895367 -1585.3102 0 1395200 -1585.3102 -1585.3102 -1.4059328e-05 1.1190277e-05 -6.7865952e-05 1.449769e-05 -1585.3102 0 1395300 -1585.3102 -1585.3102 6.808727e-07 5.0422156e-06 -7.4120826e-06 4.4124851e-06 -1585.3102 0 1395400 -1585.3102 -1585.3102 -3.7130282e-11 -6.3680955e-08 3.1908125e-08 3.1661439e-08 -1585.3102 0 1395402 -1585.3102 -1585.3102 2.3771431e-07 4.2863307e-07 2.3854543e-07 4.5964438e-08 -1585.3102 0 Loop time of 1.15965 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1585.308975 -1585.31018984 -1585.31018984 Force two-norm initial, final = 1.83569 5.83249e-10 Force max component initial, final = 1.75463 4.9398e-10 Final line search alpha, max atom move = 1 4.9398e-10 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88145 | 0.88145 | 0.88145 | 0.0 | 76.01 Neigh | 0.12459 | 0.12459 | 0.12459 | 0.0 | 10.74 Comm | 0.044308 | 0.044308 | 0.044308 | 0.0 | 3.82 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.06 Other | | 0.1084 | | | 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: 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 = 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 : 1395402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395402 -1585.3384 -1585.3384 -169.7221 38.294655 -65.948033 -481.51292 -1585.3384 0 1395500 -1585.3385 -1585.3385 -4.3172388 -10.419906 -3.3679013 0.83609075 -1585.3385 0 1395600 -1585.3385 -1585.3385 0.036706105 -0.18721516 0.10080635 0.19652712 -1585.3385 0 1395700 -1585.3385 -1585.3385 -0.10183766 -0.30529792 -0.17627522 0.17606016 -1585.3385 0 1395800 -1585.3385 -1585.3385 0.0039325221 0.021914205 0.012627107 -0.022743746 -1585.3385 0 1395900 -1585.3385 -1585.3385 3.2278694e-05 2.4269986e-05 3.6380385e-05 3.6185711e-05 -1585.3385 0 1396000 -1585.3385 -1585.3385 -1.6598197e-07 -1.79916e-07 -1.0780882e-08 -3.0724902e-07 -1585.3385 0 1396100 -1585.3385 -1585.3385 -3.1975919e-08 -4.6242955e-08 -3.6579243e-08 -1.3105558e-08 -1585.3385 0 1396102 -1585.3385 -1585.3385 -2.9392938e-07 -1.8439247e-07 6.0292444e-08 -7.5768812e-07 -1585.3385 0 Loop time of 1.10583 on 1 procs for 700 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 = -1585.33835867 -1585.33845519 -1585.33845519 Force two-norm initial, final = 0.575023 9.07725e-10 Force max component initial, final = 0.554919 8.73197e-10 Final line search alpha, max atom move = 1 8.73197e-10 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85372 | 0.85372 | 0.85372 | 0.0 | 77.20 Neigh | 0.10546 | 0.10546 | 0.10546 | 0.0 | 9.54 Comm | 0.042343 | 0.042343 | 0.042343 | 0.0 | 3.83 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.06 Other | | 0.1035 | | | 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: 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 = 102 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 : 1396102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396102 -1585.4933 -1585.4933 -705.88371 337.13763 -273.81791 -2180.9708 -1585.4933 0 1396200 -1585.496 -1585.496 -10.100019 -53.265009 43.153833 -20.188881 -1585.496 0 1396300 -1585.496 -1585.496 -0.87030381 0.02183954 -0.78990022 -1.8428507 -1585.496 0 1396400 -1585.496 -1585.496 -0.90410754 -1.2431061 -1.3318922 -0.13732428 -1585.496 0 1396500 -1585.496 -1585.496 0.98884476 1.6990346 0.73876506 0.52873459 -1585.496 0 1396600 -1585.496 -1585.496 -0.011948352 -0.092869154 0.035712319 0.02131178 -1585.496 0 1396700 -1585.496 -1585.496 0.00039628923 0.001055467 0.00024394252 -0.00011054187 -1585.496 0 1396800 -1585.496 -1585.496 -4.2225466e-06 5.7833597e-06 -1.0083345e-05 -8.3676541e-06 -1585.496 0 1396818 -1585.496 -1585.496 2.4880817e-05 3.6022711e-05 5.1569153e-05 -1.2949412e-05 -1585.496 0 Loop time of 1.16441 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1585.49334026 -1585.49604764 -1585.49604764 Force two-norm initial, final = 2.65069 7.42357e-08 Force max component initial, final = 2.51341 5.94251e-08 Final line search alpha, max atom move = 1 5.94251e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89575 | 0.89575 | 0.89575 | 0.0 | 76.93 Neigh | 0.11315 | 0.11315 | 0.11315 | 0.0 | 9.72 Comm | 0.044286 | 0.044286 | 0.044286 | 0.0 | 3.80 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.06 Other | | 0.1104 | | | 9.48 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: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 108 Dangerous builds = 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 : 1396818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396818 -1585.7736 -1585.7736 -1255.6736 545.34856 -481.74846 -3830.6209 -1585.7736 0 1396900 -1585.7822 -1585.7822 -65.326968 19.319837 12.125128 -227.42587 -1585.7822 0 1397000 -1585.7824 -1585.7824 8.0826728 11.121918 9.8415524 3.2845484 -1585.7824 0 1397100 -1585.7824 -1585.7824 -0.75180254 -1.357334 0.23469677 -1.1327704 -1585.7824 0 1397200 -1585.7824 -1585.7824 0.074498429 -0.17791376 0.32231419 0.07909486 -1585.7824 0 1397300 -1585.7824 -1585.7824 -0.014943755 -0.0078808471 -0.015274687 -0.021675729 -1585.7824 0 1397400 -1585.7824 -1585.7824 -0.0014791709 -3.2798507e-05 -0.0025296565 -0.0018750577 -1585.7824 0 1397500 -1585.7824 -1585.7824 -0.00024246946 -0.00037745022 -0.00012839361 -0.00022156456 -1585.7824 0 1397582 -1585.7824 -1585.7824 -6.4592864e-06 3.0795693e-06 -2.0167158e-06 -2.0440713e-05 -1585.7824 0 Loop time of 1.26145 on 1 procs for 764 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1585.77364013 -1585.78244272 -1585.78244272 Force two-norm initial, final = 4.65552 2.39603e-08 Force max component initial, final = 4.41414 2.35546e-08 Final line search alpha, max atom move = 1 2.35546e-08 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94952 | 0.94952 | 0.94952 | 0.0 | 75.27 Neigh | 0.14589 | 0.14589 | 0.14589 | 0.0 | 11.57 Comm | 0.048582 | 0.048582 | 0.048582 | 0.0 | 3.85 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.06 Other | | 0.1165 | | | 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: 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 = 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 : 1397582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397582 -1586.1781 -1586.1781 -1823.6893 689.09859 -709.13337 -5451.033 -1586.1781 0 1397600 -1586.1938 -1586.1938 -144.65264 -70.960286 -158.52378 -204.47385 -1586.1938 0 1397700 -1586.1961 -1586.1961 -14.190012 -89.226414 124.33488 -77.678497 -1586.1961 0 1397800 -1586.1962 -1586.1962 -11.671448 -19.869576 -18.744916 3.6001485 -1586.1962 0 1397900 -1586.1963 -1586.1963 -8.1334644 -17.256945 -1.4004689 -5.7429788 -1586.1963 0 1398000 -1586.1963 -1586.1963 0.35964929 0.23485455 0.2574357 0.58665761 -1586.1963 0 1398100 -1586.1963 -1586.1963 -0.94821056 -1.6460132 -0.81702154 -0.381597 -1586.1963 0 1398200 -1586.1963 -1586.1963 -0.0036676447 -0.0063521496 0.0011769394 -0.0058277239 -1586.1963 0 1398300 -1586.1963 -1586.1963 0.00026459636 0.0014253242 -0.00076548958 0.00013395445 -1586.1963 0 1398400 -1586.1963 -1586.1963 -1.2928015e-06 -1.6992583e-06 -1.4401082e-06 -7.3903801e-07 -1586.1963 0 1398467 -1586.1963 -1586.1963 1.5806002e-08 -1.5202671e-08 7.7934517e-09 5.4827225e-08 -1586.1963 0 Loop time of 1.56604 on 1 procs for 885 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1586.17808906 -1586.19625343 -1586.19625343 Force two-norm initial, final = 6.61566 7.39455e-11 Force max component initial, final = 6.28044 6.317e-11 Final line search alpha, max atom move = 1 6.317e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1162 | 1.1162 | 1.1162 | 0.0 | 71.28 Neigh | 0.24724 | 0.24724 | 0.24724 | 0.0 | 15.79 Comm | 0.062379 | 0.062379 | 0.062379 | 0.0 | 3.98 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.02 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.06 Other | | 0.1391 | | | 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: 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 = 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 : 1398467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398467 -1586.7044 -1586.7044 -2276.2995 907.10065 -871.14299 -6864.8563 -1586.7044 0 1398500 -1586.7316 -1586.7316 117.9788 -24.366302 153.46001 224.84269 -1586.7316 0 1398600 -1586.7341 -1586.7341 -62.923796 -166.68733 -55.9427 33.858641 -1586.7341 0 1398700 -1586.7342 -1586.7342 -9.0677391 -18.667974 10.642786 -19.17803 -1586.7342 0 1398800 -1586.7342 -1586.7342 1.7994795 1.8099728 1.8149085 1.7735573 -1586.7342 0 1398900 -1586.7342 -1586.7342 -0.10299476 -0.22401319 -0.0097201959 -0.075250905 -1586.7342 0 1399000 -1586.7342 -1586.7342 -0.16504845 0.22082417 -0.15005385 -0.56591566 -1586.7342 0 1399100 -1586.7342 -1586.7342 -0.33292878 -0.74540414 -0.27311524 0.019733054 -1586.7342 0 1399200 -1586.7342 -1586.7342 -0.31897402 0.19504553 -1.1609335 0.0089658692 -1586.7342 0 1399300 -1586.7342 -1586.7342 -0.030669262 -0.014648727 0.0034433495 -0.080802407 -1586.7342 0 1399400 -1586.7342 -1586.7342 -0.0047082764 -0.013241523 0.00037588669 -0.0012591928 -1586.7342 0 1399500 -1586.7342 -1586.7342 -0.0031836322 -0.0014220181 -0.0074162307 -0.00071264789 -1586.7342 0 1399600 -1586.7342 -1586.7342 -1.8810496e-06 -1.1877354e-06 -2.162201e-06 -2.2932125e-06 -1586.7342 0 1399656 -1586.7342 -1586.7342 2.1058305e-07 6.7945362e-07 6.1595451e-07 -6.6365899e-07 -1586.7342 0 Loop time of 2.07318 on 1 procs for 1189 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 = -1586.70440681 -1586.7341851 -1586.7341851 Force two-norm initial, final = 8.34047 1.3097e-09 Force max component initial, final = 7.90765 7.82414e-10 Final line search alpha, max atom move = 1 7.82414e-10 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5741 | 1.5741 | 1.5741 | 0.0 | 75.93 Neigh | 0.21263 | 0.21263 | 0.21263 | 0.0 | 10.26 Comm | 0.10326 | 0.10326 | 0.10326 | 0.0 | 4.98 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.01 Modify | 0.0011933 | 0.0011933 | 0.0011933 | 0.0 | 0.06 Other | | 0.1817 | | | 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: 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 = 205 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 : 1399656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399656 -1587.343 -1587.343 -2697.44 1126.8095 -1061.1333 -8157.9961 -1587.343 0 1399700 -1587.3825 -1587.3825 251.35538 243.28118 355.1799 155.60508 -1587.3825 0 1399800 -1587.3857 -1587.3857 -56.913653 -94.899735 33.218935 -109.06016 -1587.3857 0 1399900 -1587.3857 -1587.3857 6.3781403 -12.497923 2.0950674 29.537277 -1587.3857 0 1400000 -1587.3857 -1587.3857 1.7654157 3.1866282 1.6123338 0.49728524 -1587.3857 0 1400100 -1587.3857 -1587.3857 -0.018466528 0.042040142 -0.047034559 -0.050405166 -1587.3857 0 1400200 -1587.3857 -1587.3857 0.024057537 0.012072368 0.032425111 0.027675131 -1587.3857 0 1400300 -1587.3857 -1587.3857 7.5405586e-06 -3.5474627e-06 7.2096965e-05 -4.5927827e-05 -1587.3857 0 1400400 -1587.3857 -1587.3857 2.3033401e-07 1.6073817e-07 1.8383481e-07 3.4642904e-07 -1587.3857 0 1400457 -1587.3857 -1587.3857 5.9018798e-08 5.0987326e-08 9.0442301e-08 3.5626769e-08 -1587.3857 0 Loop time of 1.35769 on 1 procs for 801 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1587.34301226 -1587.38570833 -1587.38570833 Force two-norm initial, final = 9.92166 1.40867e-10 Force max component initial, final = 9.39466 1.04123e-10 Final line search alpha, max atom move = 1 1.04123e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98742 | 0.98742 | 0.98742 | 0.0 | 72.73 Neigh | 0.19444 | 0.19444 | 0.19444 | 0.0 | 14.32 Comm | 0.053761 | 0.053761 | 0.053761 | 0.0 | 3.96 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.06 Other | | 0.1211 | | | 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: 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 = 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 : 1400457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400457 -1588.0733 -1588.0733 -3042.7059 1258.4431 -1290.5803 -9095.9806 -1588.0733 0 1400500 -1588.1247 -1588.1247 -248.78637 -578.30084 405.2596 -573.31786 -1588.1247 0 1400600 -1588.1276 -1588.1276 -51.46809 -63.93097 -193.4463 102.973 -1588.1276 0 1400700 -1588.1277 -1588.1277 14.348301 22.899578 6.7049299 13.440394 -1588.1277 0 1400800 -1588.1277 -1588.1277 -5.1417509 -10.230186 -2.4995206 -2.6955462 -1588.1277 0 1400900 -1588.1277 -1588.1277 5.3742099 5.1442874 4.4407703 6.537572 -1588.1277 0 1401000 -1588.1277 -1588.1277 -0.052293173 -0.049440264 -0.041218631 -0.066220625 -1588.1277 0 1401100 -1588.1277 -1588.1277 0.001749504 0.00042284986 -0.00018216042 0.0050078225 -1588.1277 0 1401168 -1588.1277 -1588.1277 -0.00036862849 -0.00035638117 -0.00037807514 -0.00037142916 -1588.1277 0 Loop time of 1.30221 on 1 procs for 711 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1588.07333703 -1588.12770358 -1588.12770358 Force two-norm initial, final = 11.0813 7.88967e-07 Force max component initial, final = 10.4715 4.35114e-07 Final line search alpha, max atom move = 1 4.35114e-07 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90982 | 0.90982 | 0.90982 | 0.0 | 69.87 Neigh | 0.22341 | 0.22341 | 0.22341 | 0.0 | 17.16 Comm | 0.052731 | 0.052731 | 0.052731 | 0.0 | 4.05 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.06 Other | | 0.1154 | | | 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: 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 = 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 : 1401168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401168 -1588.8559 -1588.8559 -3229.0866 1317.3322 -1480.2045 -9524.3875 -1588.8559 0 1401200 -1588.9121 -1588.9121 -8.2912437 -39.168875 -59.123151 73.418295 -1588.9121 0 1401300 -1588.9158 -1588.9158 -135.58573 -130.09156 -84.676433 -191.98919 -1588.9158 0 1401400 -1588.9159 -1588.9159 -56.592862 -8.41768 -71.642117 -89.718788 -1588.9159 0 1401500 -1588.9159 -1588.9159 -12.449151 -20.005619 8.2878204 -25.629655 -1588.9159 0 1401600 -1588.9159 -1588.9159 0.75720594 0.51265328 1.0633519 0.69561266 -1588.9159 0 1401700 -1588.9159 -1588.9159 0.32592942 -0.10065532 0.46491408 0.61352952 -1588.9159 0 1401800 -1588.9159 -1588.9159 -0.028909222 -0.014721288 -0.1181599 0.04615352 -1588.9159 0 1401900 -1588.9159 -1588.9159 0.33365254 0.72809771 0.0031050942 0.26975481 -1588.9159 0 1401942 -1588.9159 -1588.9159 -0.0018430706 0.024943155 -0.044147638 0.01367527 -1588.9159 0 Loop time of 1.56932 on 1 procs for 774 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 = -1588.85586233 -1588.91593312 -1588.91593312 Force two-norm initial, final = 11.6244 7.70737e-05 Force max component initial, final = 10.9607 5.07902e-05 Final line search alpha, max atom move = 1 5.07902e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0498 | 1.0498 | 1.0498 | 0.0 | 66.89 Neigh | 0.321 | 0.321 | 0.321 | 0.0 | 20.45 Comm | 0.058253 | 0.058253 | 0.058253 | 0.0 | 3.71 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.06 Other | | 0.1392 | | | 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: 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 = 273 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401942 -1589.6165 -1589.6165 -3037.9792 1412.8143 -1546.2901 -8980.4617 -1589.6165 0 1402000 -1589.6696 -1589.6696 2.0833785 74.302569 396.97541 -465.02785 -1589.6696 0 1402100 -1589.6709 -1589.6709 -58.746696 -24.112384 -80.131257 -71.996446 -1589.6709 0 1402200 -1589.671 -1589.671 -1.1473275 1.1780494 -3.369106 -1.2509258 -1589.671 0 1402300 -1589.671 -1589.671 0.015864906 -1.4755068 1.8254606 -0.30235914 -1589.671 0 1402400 -1589.671 -1589.671 -1.3784995 -1.5245121 -1.1348073 -1.4761791 -1589.671 0 1402500 -1589.671 -1589.671 -0.50527635 -0.77777871 -0.58707362 -0.15097673 -1589.671 0 1402600 -1589.671 -1589.671 -0.20462081 0.047340608 -0.18748179 -0.47372126 -1589.671 0 1402700 -1589.671 -1589.671 0.27675201 -0.010925853 0.34219809 0.4989838 -1589.671 0 1402800 -1589.671 -1589.671 -0.0046774347 -0.23166297 0.11510559 0.10252508 -1589.671 0 1402900 -1589.671 -1589.671 -0.054855925 0.079469198 -0.15725013 -0.086786844 -1589.671 0 1403000 -1589.671 -1589.671 0.0030609266 0.0015023243 -0.0043862821 0.012066738 -1589.671 0 1403100 -1589.671 -1589.671 1.04087e-05 1.0409134e-05 1.0021551e-05 1.0795414e-05 -1589.671 0 1403150 -1589.671 -1589.671 -2.966697e-07 -2.2385641e-07 -7.8593128e-07 1.1977859e-07 -1589.671 0 Loop time of 2.74568 on 1 procs for 1208 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 = -1589.61650596 -1589.67100217 -1589.67100217 Force two-norm initial, final = 11.0228 9.76577e-10 Force max component initial, final = 10.3309 9.03894e-10 Final line search alpha, max atom move = 1 9.03894e-10 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8915 | 1.8915 | 1.8915 | 0.0 | 68.89 Neigh | 0.47816 | 0.47816 | 0.47816 | 0.0 | 17.42 Comm | 0.14336 | 0.14336 | 0.14336 | 0.0 | 5.22 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.01 Modify | 0.0012579 | 0.0012579 | 0.0012579 | 0.0 | 0.05 Other | | 0.2311 | | | 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: 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 = 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 : 1403150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403150 -1590.2415 -1590.2415 -2498.1646 1368.6872 -1529.1282 -7334.0529 -1590.2415 0 1403200 -1590.2758 -1590.2758 -84.812385 -232.15012 -225.09548 202.80844 -1590.2758 0 1403300 -1590.2771 -1590.2771 -4.6901796 18.378916 -128.49618 96.046725 -1590.2771 0 1403400 -1590.2772 -1590.2772 -1.4173086 -5.1302016 -4.0312799 4.9095558 -1590.2772 0 1403500 -1590.2772 -1590.2772 -2.3577978 -4.1013201 -4.2026452 1.230572 -1590.2772 0 1403600 -1590.2772 -1590.2772 1.0426882 0.29511716 1.5834158 1.2495315 -1590.2772 0 1403700 -1590.2772 -1590.2772 0.13865361 -0.44870356 0.3113228 0.55334158 -1590.2772 0 1403800 -1590.2772 -1590.2772 0.34119059 0.53225867 0.50437702 -0.013063926 -1590.2772 0 1403900 -1590.2772 -1590.2772 0.0008035745 0.0016433966 0.00035397211 0.00041335479 -1590.2772 0 1403938 -1590.2772 -1590.2772 -0.016017964 -0.0059511766 -0.023579676 -0.018523038 -1590.2772 0 Loop time of 1.44699 on 1 procs for 788 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.24153175 -1590.27720773 -1590.27720773 Force two-norm initial, final = 9.09053 3.65875e-05 Force max component initial, final = 8.43408 2.71119e-05 Final line search alpha, max atom move = 1 2.71119e-05 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98507 | 0.98507 | 0.98507 | 0.0 | 68.08 Neigh | 0.27831 | 0.27831 | 0.27831 | 0.0 | 19.23 Comm | 0.059756 | 0.059756 | 0.059756 | 0.0 | 4.13 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.06 Other | | 0.1228 | | | 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 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 : 1403938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403938 -1590.5857 -1590.5857 -1320.0584 1314.1969 -1361.9915 -3912.3804 -1590.5857 0 1404000 -1590.5956 -1590.5956 -80.107243 -243.98787 -330.4795 334.14564 -1590.5956 0 1404100 -1590.596 -1590.596 -26.144594 -51.136401 -37.619886 10.322505 -1590.596 0 1404200 -1590.596 -1590.596 -3.8896796 -6.0265551 1.241872 -6.8843557 -1590.596 0 1404300 -1590.596 -1590.596 -6.3219627 -5.7879014 -4.9366707 -8.2413161 -1590.596 0 1404400 -1590.596 -1590.596 -0.38848668 -0.45414946 -0.24660398 -0.4647066 -1590.596 0 1404416 -1590.596 -1590.596 0.11785802 -0.48133915 0.64075442 0.19415879 -1590.596 0 Loop time of 0.953985 on 1 procs for 478 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.58571828 -1590.59602423 -1590.59602423 Force two-norm initial, final = 5.16962 0.000967273 Force max component initial, final = 4.498 0.000736636 Final line search alpha, max atom move = 1 0.000736636 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60221 | 0.60221 | 0.60221 | 0.0 | 63.13 Neigh | 0.23462 | 0.23462 | 0.23462 | 0.0 | 24.59 Comm | 0.040207 | 0.040207 | 0.040207 | 0.0 | 4.21 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.05 Other | | 0.07627 | | | 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: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 210 Dangerous builds = 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 : 1404416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404416 -1590.5199 -1590.5199 325.74784 1152.2576 -1036.6018 861.58768 -1590.5199 0 1404500 -1590.5204 -1590.5204 2.8382818 4.3983105 13.923103 -9.8065677 -1590.5204 0 1404600 -1590.5204 -1590.5204 -0.14807214 -0.92451843 -0.11169095 0.59199297 -1590.5204 0 1404700 -1590.5204 -1590.5204 -1.5665974 -2.2491453 0.41454366 -2.8651905 -1590.5204 0 1404800 -1590.5204 -1590.5204 -0.81226658 -0.69816356 -0.73621532 -1.0024209 -1590.5204 0 1404900 -1590.5204 -1590.5204 -0.0020185594 0.021842431 0.010709882 -0.038607992 -1590.5204 0 1405000 -1590.5204 -1590.5204 0.0015241355 0.0020181067 0.0010119317 0.0015423681 -1590.5204 0 1405100 -1590.5204 -1590.5204 -4.6320675e-06 -4.9466576e-05 1.0786554e-05 2.4783819e-05 -1590.5204 0 1405200 -1590.5204 -1590.5204 1.4782636e-06 1.1282638e-06 7.7440198e-07 2.5321251e-06 -1590.5204 0 1405250 -1590.5204 -1590.5204 3.4628192e-08 5.707415e-08 -1.1926366e-07 1.6607408e-07 -1590.5204 0 Loop time of 1.57878 on 1 procs for 834 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 = -1590.51986572 -1590.52041387 -1590.52041387 Force two-norm initial, final = 2.05926 2.79209e-10 Force max component initial, final = 1.32455 1.90906e-10 Final line search alpha, max atom move = 1 1.90906e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2656 | 1.2656 | 1.2656 | 0.0 | 80.16 Neigh | 0.077448 | 0.077448 | 0.077448 | 0.0 | 4.91 Comm | 0.048371 | 0.048371 | 0.048371 | 0.0 | 3.06 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.05 Other | | 0.1863 | | | 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: 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 = 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 : 1405250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405250 -1590.0148 -1590.0148 2162.431 787.46967 -475.04967 6174.8729 -1590.0148 0 1405300 -1590.037 -1590.037 -79.539338 -116.53188 -163.90604 41.819904 -1590.037 0 1405400 -1590.0377 -1590.0377 5.4194876 50.264106 -55.235174 21.229531 -1590.0377 0 1405500 -1590.0378 -1590.0378 -4.6042778 -5.3330246 -9.2134704 0.73366145 -1590.0378 0 1405600 -1590.0378 -1590.0378 -0.73424019 -2.3483914 -0.16595617 0.31162698 -1590.0378 0 1405700 -1590.0378 -1590.0378 0.0915621 0.16161974 0.037101399 0.075965159 -1590.0378 0 1405800 -1590.0378 -1590.0378 -0.00047950982 0.0048791365 -0.0076796032 0.0013619372 -1590.0378 0 1405900 -1590.0378 -1590.0378 -0.00020597966 0.00052239086 -0.0006982271 -0.00044210272 -1590.0378 0 1406000 -1590.0378 -1590.0378 -4.5411844e-07 1.1587654e-05 2.1662281e-05 -3.461229e-05 -1590.0378 0 1406030 -1590.0378 -1590.0378 1.3546244e-08 1.2884932e-07 -3.3691477e-08 -5.4519114e-08 -1590.0378 0 Loop time of 1.83177 on 1 procs for 780 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 = -1590.01480459 -1590.03782444 -1590.03782444 Force two-norm initial, final = 7.47961 2.21631e-10 Force max component initial, final = 7.09841 1.48156e-10 Final line search alpha, max atom move = 1 1.48156e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3684 | 1.3684 | 1.3684 | 0.0 | 74.70 Neigh | 0.18044 | 0.18044 | 0.18044 | 0.0 | 9.85 Comm | 0.088452 | 0.088452 | 0.088452 | 0.0 | 4.83 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.04 Other | | 0.1935 | | | 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: 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 = 180 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406030 -1589.174 -1589.174 3740.5174 408.84554 35.983478 10776.723 -1589.174 0 1406100 -1589.2389 -1589.2389 -603.45423 -569.14958 -882.72563 -358.48749 -1589.2389 0 1406200 -1589.24 -1589.24 21.352022 -26.719284 45.242214 45.533137 -1589.24 0 1406300 -1589.2401 -1589.2401 -15.337695 -7.5688729 -5.2516056 -33.192607 -1589.2401 0 1406400 -1589.2401 -1589.2401 1.0705594 1.5967649 1.4111726 0.20374085 -1589.2401 0 1406500 -1589.2401 -1589.2401 -1.6609306 -1.3730249 -1.3960344 -2.2137325 -1589.2401 0 1406600 -1589.2401 -1589.2401 -0.01905332 0.45089608 -0.90355748 0.39550143 -1589.2401 0 1406657 -1589.2401 -1589.2401 0.19568021 0.27315485 0.30981137 0.0040744133 -1589.2401 0 Loop time of 1.25657 on 1 procs for 627 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 = -1589.1740366 -1589.24005827 -1589.24005827 Force two-norm initial, final = 12.9239 0.000479844 Force max component initial, final = 12.3911 0.000356343 Final line search alpha, max atom move = 1 0.000356343 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85997 | 0.85997 | 0.85997 | 0.0 | 68.44 Neigh | 0.24961 | 0.24961 | 0.24961 | 0.0 | 19.86 Comm | 0.048827 | 0.048827 | 0.048827 | 0.0 | 3.89 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.05 Other | | 0.09738 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1406657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406657 -1588.1684 -1588.1684 4573.6221 -219.46309 354.61777 13585.712 -1588.1684 0 1406700 -1588.2654 -1588.2654 -394.30622 272.15095 -153.72634 -1301.3433 -1588.2654 0 1406800 -1588.2693 -1588.2693 -22.868964 -101.98896 118.28995 -84.907886 -1588.2693 0 1406900 -1588.2693 -1588.2693 -1.3323959 5.5490195 6.476265 -16.022472 -1588.2693 0 1407000 -1588.2693 -1588.2693 -1.8687301 -0.69963557 5.0053029 -9.9118578 -1588.2693 0 1407100 -1588.2693 -1588.2693 0.92735178 0.76367488 0.78753971 1.2308408 -1588.2693 0 1407200 -1588.2693 -1588.2693 -0.27672079 -1.4293788 -0.60105679 1.2002732 -1588.2693 0 1407300 -1588.2693 -1588.2693 0.27277916 -0.026070713 0.48687855 0.35752963 -1588.2693 0 1407400 -1588.2693 -1588.2693 -0.031478414 0.015099836 -0.13027847 0.020743388 -1588.2693 0 1407500 -1588.2693 -1588.2693 -0.00010803658 -0.0010358516 0.0017925098 -0.001080768 -1588.2693 0 1407600 -1588.2693 -1588.2693 2.4518517e-07 2.2009921e-05 -4.3910673e-05 2.2636308e-05 -1588.2693 0 1407700 -1588.2693 -1588.2693 -4.1216743e-08 -1.4448378e-08 -3.3666946e-08 -7.5534906e-08 -1588.2693 0 1407718 -1588.2693 -1588.2693 7.7312325e-10 -8.889073e-09 -1.3020543e-08 2.4228985e-08 -1588.2693 0 Loop time of 2.29886 on 1 procs for 1061 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 = -1588.1683705 -1588.26934894 -1588.26934894 Force two-norm initial, final = 16.2873 9.22902e-11 Force max component initial, final = 15.6265 2.78663e-11 Final line search alpha, max atom move = 1 2.78663e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6113 | 1.6113 | 1.6113 | 0.0 | 70.09 Neigh | 0.38147 | 0.38147 | 0.38147 | 0.0 | 16.59 Comm | 0.091643 | 0.091643 | 0.091643 | 0.0 | 3.99 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.01 Modify | 0.0011694 | 0.0011694 | 0.0011694 | 0.0 | 0.05 Other | | 0.213 | | | 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: 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 = 241 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407718 -1587.1372 -1587.1372 4971.6974 -447.43842 548.38508 14814.145 -1587.1372 0 1407800 -1587.2505 -1587.2505 53.712312 69.78984 40.373164 50.973933 -1587.2505 0 1407900 -1587.2525 -1587.2525 -4.3724017 3.6369922 -3.6784287 -13.075769 -1587.2525 0 1408000 -1587.2525 -1587.2525 1.5525442 2.859002 -24.786324 26.584955 -1587.2525 0 1408100 -1587.2525 -1587.2525 -0.30758226 -0.33028599 -0.33054726 -0.26191354 -1587.2525 0 1408200 -1587.2525 -1587.2525 0.29477488 0.45001572 -0.16414733 0.59845624 -1587.2525 0 1408300 -1587.2525 -1587.2525 0.076381523 -0.017934755 0.59927119 -0.35219187 -1587.2525 0 1408400 -1587.2525 -1587.2525 0.14586318 0.026947838 0.34434715 0.066294563 -1587.2525 0 1408500 -1587.2525 -1587.2525 0.044015031 -0.31899455 0.28021592 0.17082373 -1587.2525 0 1408600 -1587.2525 -1587.2525 -3.3858017e-05 -0.0028358763 0.0090813926 -0.0063470904 -1587.2525 0 1408700 -1587.2525 -1587.2525 1.2200123e-06 -6.3075183e-05 -1.2983847e-05 7.9719067e-05 -1587.2525 0 1408800 -1587.2525 -1587.2525 -1.8346974e-05 -2.3575492e-05 -8.1628922e-06 -2.3302537e-05 -1587.2525 0 1408900 -1587.2525 -1587.2525 1.7226741e-08 1.2976498e-08 3.4076077e-08 4.6276473e-09 -1587.2525 0 1408905 -1587.2525 -1587.2525 -1.176754e-07 -1.8149305e-07 -7.3941584e-11 -1.714592e-07 -1587.2525 0 Loop time of 2.09006 on 1 procs for 1187 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1587.13717706 -1587.25250992 -1587.25250992 Force two-norm initial, final = 17.7517 2.95139e-10 Force max component initial, final = 17.047 2.08976e-10 Final line search alpha, max atom move = 1 2.08976e-10 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6021 | 1.6021 | 1.6021 | 0.0 | 76.65 Neigh | 0.19602 | 0.19602 | 0.19602 | 0.0 | 9.38 Comm | 0.080826 | 0.080826 | 0.080826 | 0.0 | 3.87 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.0013411 | 0.0013411 | 0.0013411 | 0.0 | 0.06 Other | | 0.2095 | | | 10.02 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 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 : 1408905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408905 -1586.1668 -1586.1668 4788.2872 -753.12799 608.86074 14509.129 -1586.1668 0 1409000 -1586.2745 -1586.2745 -169.37949 43.902775 -204.55642 -347.48483 -1586.2745 0 1409100 -1586.276 -1586.276 -38.591739 -86.611843 -19.052679 -10.110693 -1586.276 0 1409200 -1586.276 -1586.276 2.6034092 6.6302143 -0.96504239 2.1450557 -1586.276 0 1409300 -1586.276 -1586.276 9.9663944 6.4396062 10.35495 13.104627 -1586.276 0 1409400 -1586.276 -1586.276 -0.035507727 0.075971163 0.2463164 -0.42881074 -1586.276 0 1409500 -1586.276 -1586.276 0.12859691 -0.074974052 0.28250808 0.17825671 -1586.276 0 1409600 -1586.276 -1586.276 0.000224436 -0.031899665 0.06738298 -0.034810007 -1586.276 0 1409700 -1586.276 -1586.276 -6.9299216e-06 -0.00018586411 3.8486896e-05 0.00012658745 -1586.276 0 1409800 -1586.276 -1586.276 2.6542905e-08 7.4604507e-06 2.6496147e-06 -1.0030437e-05 -1586.276 0 1409900 -1586.276 -1586.276 1.5507167e-07 3.0795019e-08 1.1713382e-07 3.1728616e-07 -1586.276 0 1409922 -1586.276 -1586.276 4.6959037e-08 4.330922e-08 5.6553994e-08 4.1013899e-08 -1586.276 0 Loop time of 1.91613 on 1 procs for 1017 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1586.16678794 -1586.27603864 -1586.27603864 Force two-norm initial, final = 17.3976 1.35795e-10 Force max component initial, final = 16.7042 6.5138e-11 Final line search alpha, max atom move = 1 6.5138e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4025 | 1.4025 | 1.4025 | 0.0 | 73.19 Neigh | 0.25268 | 0.25268 | 0.25268 | 0.0 | 13.19 Comm | 0.07575 | 0.07575 | 0.07575 | 0.0 | 3.95 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.01 Modify | 0.0012796 | 0.0012796 | 0.0012796 | 0.0 | 0.07 Other | | 0.1837 | | | 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: 59527 ave 59527 max 59527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59527 Ave neighs/atom = 513.164 Neighbor list builds = 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 : 1409922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409922 -1586.6657 -1586.6657 -1758.7798 -383.09697 421.53041 -5314.7729 -1586.6657 0 1410000 -1586.6829 -1586.6829 -15.383924 -5.2630039 78.812424 -119.70119 -1586.6829 0 1410100 -1586.6832 -1586.6832 5.7111698 23.734753 16.720882 -23.322125 -1586.6832 0 1410200 -1586.6832 -1586.6832 11.155341 3.0704694 15.500695 14.894859 -1586.6832 0 1410300 -1586.6832 -1586.6832 -1.5645564 -2.8626276 0.64160808 -2.4726498 -1586.6832 0 1410400 -1586.6832 -1586.6832 0.64508174 0.49411125 1.0923177 0.34881627 -1586.6832 0 1410500 -1586.6832 -1586.6832 0.11889803 -0.073036315 -0.092216106 0.5219465 -1586.6832 0 1410600 -1586.6832 -1586.6832 -0.095101501 -0.19135799 -0.076564965 -0.017381547 -1586.6832 0 1410665 -1586.6832 -1586.6832 0.021099838 0.017234175 0.026575158 0.019490181 -1586.6832 0 Loop time of 2.13678 on 1 procs for 743 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 = -1586.6657204 -1586.68322066 -1586.68322066 Force two-norm initial, final = 6.39079 5.94355e-05 Force max component initial, final = 6.12184 3.06035e-05 Final line search alpha, max atom move = 1 3.06035e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4426 | 1.4426 | 1.4426 | 0.0 | 67.52 Neigh | 0.43775 | 0.43775 | 0.43775 | 0.0 | 20.49 Comm | 0.099953 | 0.099953 | 0.099953 | 0.0 | 4.68 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.04 Other | | 0.1553 | | | 7.27 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: 59575 ave 59575 max 59575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59575 Ave neighs/atom = 513.578 Neighbor list builds = 238 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410665 -1585.7159 -1585.7159 4352.6267 -944.9805 745.71909 13257.142 -1585.7159 0 1410700 -1585.8017 -1585.8017 74.445282 119.83378 54.223678 49.278384 -1585.8017 0 1410800 -1585.8058 -1585.8058 100.39306 329.82942 30.899622 -59.549864 -1585.8058 0 1410900 -1585.8059 -1585.8059 -6.8287931 -9.7263891 -6.7112864 -4.0487038 -1585.8059 0 1411000 -1585.8059 -1585.8059 -4.1196589 1.4206744 -8.2885672 -5.491084 -1585.8059 0 1411100 -1585.8059 -1585.8059 2.2145794 4.4240887 0.7426971 1.4769525 -1585.8059 0 1411200 -1585.8059 -1585.8059 -0.42907368 0.0047661403 -0.57707872 -0.71490845 -1585.8059 0 1411300 -1585.8059 -1585.8059 -0.23573078 0.17444803 -0.63981981 -0.24182055 -1585.8059 0 1411400 -1585.8059 -1585.8059 -0.0010376508 -0.01093352 0.0098229818 -0.0020024142 -1585.8059 0 1411500 -1585.8059 -1585.8059 -0.0011449326 -0.0030415079 0.00072973983 -0.0011230298 -1585.8059 0 1411600 -1585.8059 -1585.8059 -9.6184752e-06 -9.0622032e-05 3.0617572e-05 3.1149034e-05 -1585.8059 0 1411631 -1585.8059 -1585.8059 9.3229378e-07 8.7777474e-07 1.0581568e-06 8.6094978e-07 -1585.8059 0 Loop time of 2.32717 on 1 procs for 966 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 = -1585.71591389 -1585.80587258 -1585.80587258 Force two-norm initial, final = 15.9077 2.77565e-09 Force max component initial, final = 15.2671 1.21908e-09 Final line search alpha, max atom move = 1 1.21908e-09 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7031 | 1.7031 | 1.7031 | 0.0 | 73.18 Neigh | 0.32045 | 0.32045 | 0.32045 | 0.0 | 13.77 Comm | 0.1189 | 0.1189 | 0.1189 | 0.0 | 5.11 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.01 Modify | 0.0011485 | 0.0011485 | 0.0011485 | 0.0 | 0.05 Other | | 0.1833 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 239 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411631 -1584.9671 -1584.9671 3774.1526 -975.12448 696.94882 11600.633 -1584.9671 0 1411700 -1585.0361 -1585.0361 -13.438066 -187.18456 54.958485 91.91188 -1585.0361 0 1411800 -1585.0374 -1585.0374 22.176295 97.841166 -15.230503 -16.081778 -1585.0374 0 1411900 -1585.0375 -1585.0375 -2.0067309 0.42828804 -16.796993 10.348512 -1585.0375 0 1412000 -1585.0375 -1585.0375 -7.799905 -7.2372853 -12.014157 -4.1482725 -1585.0375 0 1412100 -1585.0375 -1585.0375 1.9503745 4.1186356 1.6229341 0.10955393 -1585.0375 0 1412200 -1585.0375 -1585.0375 0.27733619 2.9818068 -1.0426237 -1.1071745 -1585.0375 0 1412300 -1585.0375 -1585.0375 0.23612598 0.32543456 -0.31425088 0.69719425 -1585.0375 0 1412400 -1585.0375 -1585.0375 0.063144879 0.071011404 0.096299619 0.022123613 -1585.0375 0 1412500 -1585.0375 -1585.0375 0.028261348 0.050061538 0.042012579 -0.0072900739 -1585.0375 0 1412600 -1585.0375 -1585.0375 -0.0033003267 0.0070158097 -0.00072364092 -0.016193149 -1585.0375 0 1412700 -1585.0375 -1585.0375 0.0015833645 0.002666289 0.0012406032 0.00084320138 -1585.0375 0 1412794 -1585.0375 -1585.0375 5.7586688e-08 1.6204565e-07 -8.5439405e-08 9.6153818e-08 -1585.0375 0 Loop time of 2.30302 on 1 procs for 1163 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 = -1584.96707965 -1585.03746967 -1585.03746967 Force two-norm initial, final = 13.9432 3.40935e-10 Force max component initial, final = 13.3655 1.86789e-10 Final line search alpha, max atom move = 1 1.86789e-10 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6864 | 1.6864 | 1.6864 | 0.0 | 73.23 Neigh | 0.29572 | 0.29572 | 0.29572 | 0.0 | 12.84 Comm | 0.098259 | 0.098259 | 0.098259 | 0.0 | 4.27 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.01 Modify | 0.0013747 | 0.0013747 | 0.0013747 | 0.0 | 0.06 Other | | 0.2209 | | | 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: 59471 ave 59471 max 59471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59471 Ave neighs/atom = 512.681 Neighbor list builds = 240 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 : 1412794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412794 -1584.3408 -1584.3408 3206.8447 -918.1024 578.36017 9960.2763 -1584.3408 0 1412800 -1584.3743 -1584.3743 -542.28208 -602.21475 252.77873 -1277.4102 -1584.3743 0 1412900 -1584.3917 -1584.3917 -490.42385 -53.283203 -754.82044 -663.16792 -1584.3917 0 1413000 -1584.392 -1584.392 -1.5836713 18.56408 29.434694 -52.749789 -1584.392 0 1413100 -1584.392 -1584.392 -2.8109811 -1.3393538 -0.76910625 -6.3244831 -1584.392 0 1413200 -1584.392 -1584.392 -1.3575214 -1.3237588 -1.3706092 -1.3781962 -1584.392 0 1413300 -1584.392 -1584.392 2.2477662 3.697433 4.9535202 -1.9076545 -1584.392 0 1413400 -1584.392 -1584.392 -0.063822854 -0.063867842 -0.077637162 -0.049963558 -1584.392 0 1413410 -1584.392 -1584.392 0.053935017 0.074719342 0.061486115 0.025599593 -1584.392 0 Loop time of 1.31308 on 1 procs for 616 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 = -1584.34081705 -1584.39197835 -1584.39197835 Force two-norm initial, final = 11.9645 0.000116174 Force max component initial, final = 11.4804 8.6158e-05 Final line search alpha, max atom move = 1 8.6158e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83892 | 0.83892 | 0.83892 | 0.0 | 63.89 Neigh | 0.27754 | 0.27754 | 0.27754 | 0.0 | 21.14 Comm | 0.051443 | 0.051443 | 0.051443 | 0.0 | 3.92 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.05 Other | | 0.1443 | | | 10.99 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: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 232 Dangerous builds = 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 : 1413410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413410 -1583.8381 -1583.8381 2548.5813 -779.75427 452.89793 7972.6002 -1583.8381 0 1413500 -1583.8712 -1583.8712 -278.951 -340.68362 -319.16597 -177.00341 -1583.8712 0 1413600 -1583.8717 -1583.8717 25.814695 9.2009703 27.248078 40.995038 -1583.8717 0 1413700 -1583.8717 -1583.8717 1.9681154 3.4032197 1.2152141 1.2859125 -1583.8717 0 1413800 -1583.8717 -1583.8717 -0.56762065 -1.6653791 0.4019502 -0.43943311 -1583.8717 0 1413900 -1583.8717 -1583.8717 0.89895041 0.27068972 1.6332782 0.79288334 -1583.8717 0 1414000 -1583.8717 -1583.8717 -0.065320827 -0.39476941 -0.02256474 0.22137167 -1583.8717 0 1414100 -1583.8717 -1583.8717 -0.16296151 -0.67119726 -0.76554236 0.94785509 -1583.8717 0 1414200 -1583.8717 -1583.8717 -0.049893923 -0.078522822 -0.03387518 -0.037283768 -1583.8717 0 1414300 -1583.8717 -1583.8717 -0.016943694 -0.010948789 -0.024723241 -0.015159052 -1583.8717 0 1414342 -1583.8717 -1583.8717 -0.0012208376 0.0047735956 -0.0091525955 0.00071648722 -1583.8717 0 Loop time of 1.85468 on 1 procs for 932 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 = -1583.83809162 -1583.87166319 -1583.87166319 Force two-norm initial, final = 9.58429 1.99761e-05 Force max component initial, final = 9.19265 1.0556e-05 Final line search alpha, max atom move = 1 1.0556e-05 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3986 | 1.3986 | 1.3986 | 0.0 | 75.41 Neigh | 0.21896 | 0.21896 | 0.21896 | 0.0 | 11.81 Comm | 0.066026 | 0.066026 | 0.066026 | 0.0 | 3.56 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.05 Other | | 0.1699 | | | 9.16 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: 59412 ave 59412 max 59412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59412 Ave neighs/atom = 512.172 Neighbor list builds = 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 : 1414342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414342 -1583.4566 -1583.4566 1926.8064 -609.99696 332.32357 6058.0925 -1583.4566 0 1414400 -1583.4757 -1583.4757 -52.518671 -100.50345 6.6462324 -63.6988 -1583.4757 0 1414500 -1583.4762 -1583.4762 -4.1785929 -20.471129 2.7849638 5.1503867 -1583.4762 0 1414600 -1583.4762 -1583.4762 1.0639057 -8.0926268 3.9169497 7.3673944 -1583.4762 0 1414700 -1583.4762 -1583.4762 0.072060918 0.078458636 0.029100847 0.10862327 -1583.4762 0 1414796 -1583.4762 -1583.4762 -0.047045424 -0.051174232 0.01124068 -0.10120272 -1583.4762 0 Loop time of 1.05927 on 1 procs for 454 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 = -1583.45655899 -1583.47617764 -1583.47617764 Force two-norm initial, final = 7.28241 0.000230815 Force max component initial, final = 6.98723 0.000116724 Final line search alpha, max atom move = 1 0.000116724 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67385 | 0.67385 | 0.67385 | 0.0 | 63.61 Neigh | 0.26188 | 0.26188 | 0.26188 | 0.0 | 24.72 Comm | 0.041064 | 0.041064 | 0.041064 | 0.0 | 3.88 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.05 Other | | 0.08188 | | | 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 1414796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414796 -1583.1941 -1583.1941 1285.7996 -514.38928 225.76877 4146.0194 -1583.1941 0 1414800 -1583.1966 -1583.1966 -3513.6952 -5285.8126 -5500.6777 245.40466 -1583.1966 0 1414900 -1583.2034 -1583.2034 7.8244387 57.49845 -16.865921 -17.159212 -1583.2034 0 1415000 -1583.2035 -1583.2035 -26.835761 -38.522705 -18.936266 -23.048313 -1583.2035 0 1415100 -1583.2035 -1583.2035 -12.127586 -6.6091077 -15.244972 -14.528677 -1583.2035 0 1415200 -1583.2035 -1583.2035 0.1251584 -1.6978995 4.6224237 -2.549049 -1583.2035 0 1415300 -1583.2035 -1583.2035 -0.20869194 -0.12758583 -1.0513721 0.55288206 -1583.2035 0 1415400 -1583.2035 -1583.2035 -0.060202242 -0.050339668 -0.025207835 -0.10505922 -1583.2035 0 1415500 -1583.2035 -1583.2035 0.0046454211 0.28842291 7.3204326e-05 -0.27455985 -1583.2035 0 1415600 -1583.2035 -1583.2035 0.001809189 0.0064553988 -0.0011489968 0.00012116511 -1583.2035 0 1415700 -1583.2035 -1583.2035 1.4842876e-05 -1.6096274e-06 -5.9452914e-06 5.2083547e-05 -1583.2035 0 1415800 -1583.2035 -1583.2035 1.482227e-06 1.4111843e-06 1.3180685e-05 -1.0145189e-05 -1583.2035 0 1415900 -1583.2035 -1583.2035 1.5256561e-06 9.0015266e-07 2.5671513e-06 1.1096644e-06 -1583.2035 0 1415921 -1583.2035 -1583.2035 3.736279e-08 -1.6891603e-08 4.2270302e-08 8.670967e-08 -1583.2035 0 Loop time of 2.26557 on 1 procs for 1125 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 = -1583.19411439 -1583.2034689 -1583.2034689 Force two-norm initial, final = 4.99605 2.31355e-10 Force max component initial, final = 4.78299 1.00031e-10 Final line search alpha, max atom move = 1 1.00031e-10 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7163 | 1.7163 | 1.7163 | 0.0 | 75.76 Neigh | 0.26823 | 0.26823 | 0.26823 | 0.0 | 11.84 Comm | 0.078539 | 0.078539 | 0.078539 | 0.0 | 3.47 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.02 Modify | 0.0012596 | 0.0012596 | 0.0012596 | 0.0 | 0.06 Other | | 0.2009 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 1415921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415921 -1583.0483 -1583.0483 786.44281 -169.67014 153.49736 2375.5012 -1583.0483 0 1416000 -1583.0512 -1583.0512 -11.325159 -7.4438762 -18.678031 -7.8535701 -1583.0512 0 1416100 -1583.0513 -1583.0513 -1.3252687 -8.6207359 3.0179983 1.6269315 -1583.0513 0 1416200 -1583.0513 -1583.0513 -1.0624958 0.17509025 -2.9070141 -0.45556371 -1583.0513 0 1416300 -1583.0513 -1583.0513 -0.10916156 -1.7938336 0.11804183 1.348307 -1583.0513 0 1416400 -1583.0513 -1583.0513 -0.0033434385 0.005832381 -0.0057237654 -0.010138931 -1583.0513 0 1416500 -1583.0513 -1583.0513 -0.001671318 0.0024411313 -0.0061040209 -0.0013510644 -1583.0513 0 1416600 -1583.0513 -1583.0513 -0.00023035916 -0.00095526561 0.00058423151 -0.00032004338 -1583.0513 0 1416700 -1583.0513 -1583.0513 1.5175536e-08 -7.774032e-08 -8.8111946e-08 2.1137888e-07 -1583.0513 0 1416737 -1583.0513 -1583.0513 7.5640772e-09 2.6493513e-08 -4.8088348e-08 4.4287067e-08 -1583.0513 0 Loop time of 1.62397 on 1 procs for 816 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 = -1583.04828811 -1583.05129926 -1583.05129926 Force two-norm initial, final = 2.84554 2.32091e-10 Force max component initial, final = 2.74089 5.91542e-11 Final line search alpha, max atom move = 1 5.91542e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2332 | 1.2332 | 1.2332 | 0.0 | 75.94 Neigh | 0.18439 | 0.18439 | 0.18439 | 0.0 | 11.35 Comm | 0.066624 | 0.066624 | 0.066624 | 0.0 | 4.10 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.05 Other | | 0.1387 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 1416737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416737 -1583.0177 -1583.0177 137.48813 -64.994468 19.289389 458.16947 -1583.0177 0 1416800 -1583.0179 -1583.0179 -65.734606 -96.011353 -47.309162 -53.883304 -1583.0179 0 1416900 -1583.0179 -1583.0179 -0.63239441 -2.4649912 -0.96461762 1.5324256 -1583.0179 0 1417000 -1583.0179 -1583.0179 -0.81154722 -1.2703248 -0.95952042 -0.20479642 -1583.0179 0 1417100 -1583.0179 -1583.0179 0.13208161 0.02287757 0.14118542 0.23218185 -1583.0179 0 Loop time of 0.900735 on 1 procs for 363 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 = -1583.01774146 -1583.01787655 -1583.01787655 Force two-norm initial, final = 0.55658 0.00035549 Force max component initial, final = 0.528695 0.000267921 Final line search alpha, max atom move = 1 0.000267921 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69505 | 0.69505 | 0.69505 | 0.0 | 77.17 Neigh | 0.068981 | 0.068981 | 0.068981 | 0.0 | 7.66 Comm | 0.024109 | 0.024109 | 0.024109 | 0.0 | 2.68 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.04 Other | | 0.1121 | | | 12.45 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: 59413 ave 59413 max 59413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59413 Ave neighs/atom = 512.181 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417100 -1583.1027 -1583.1027 -362.92142 179.65355 -45.489372 -1222.9284 -1583.1027 0 1417200 -1583.1036 -1583.1036 -12.404406 3.2955887 -8.4025843 -32.106221 -1583.1036 0 1417300 -1583.1036 -1583.1036 -0.079392574 -1.390326 0.71320099 0.43894734 -1583.1036 0 1417400 -1583.1036 -1583.1036 0.092035676 0.7064308 0.0055856137 -0.43590939 -1583.1036 0 1417494 -1583.1036 -1583.1036 -0.71233073 -0.72518568 -0.83395064 -0.57785588 -1583.1036 0 Loop time of 0.694884 on 1 procs for 394 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1583.1027095 -1583.1035794 -1583.1035794 Force two-norm initial, final = 1.47776 0.00149682 Force max component initial, final = 1.4112 0.000962295 Final line search alpha, max atom move = 1 0.000962295 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49941 | 0.49941 | 0.49941 | 0.0 | 71.87 Neigh | 0.10646 | 0.10646 | 0.10646 | 0.0 | 15.32 Comm | 0.026997 | 0.026997 | 0.026997 | 0.0 | 3.89 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.06 Other | | 0.06154 | | | 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: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417494 -1583.3032 -1583.3032 -927.95352 339.07566 -164.19814 -2958.7381 -1583.3032 0 1417500 -1583.3067 -1583.3067 -278.76965 -94.538541 -695.49209 -46.278312 -1583.3067 0 1417600 -1583.3083 -1583.3083 -36.877761 10.588855 -84.679485 -36.542652 -1583.3083 0 1417700 -1583.3083 -1583.3083 11.198463 2.161114 11.189037 20.24524 -1583.3083 0 1417800 -1583.3083 -1583.3083 0.048677081 -0.19747497 0.70382684 -0.36032063 -1583.3083 0 1417900 -1583.3083 -1583.3083 0.0098994339 0.12964209 -0.19232537 0.092381579 -1583.3083 0 1418000 -1583.3083 -1583.3083 0.044083192 0.10587769 0.0063837749 0.019988111 -1583.3083 0 1418030 -1583.3083 -1583.3083 0.0037037595 0.016066534 -0.0016301295 -0.0033251262 -1583.3083 0 Loop time of 1.41948 on 1 procs for 536 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 = -1583.30323188 -1583.30831317 -1583.30831317 Force two-norm initial, final = 3.56039 1.90801e-05 Force max component initial, final = 3.41407 1.85366e-05 Final line search alpha, max atom move = 1 1.85366e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0079 | 1.0079 | 1.0079 | 0.0 | 71.01 Neigh | 0.16163 | 0.16163 | 0.16163 | 0.0 | 11.39 Comm | 0.069305 | 0.069305 | 0.069305 | 0.0 | 4.88 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.04 Other | | 0.1799 | | | 12.67 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: 59421 ave 59421 max 59421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59421 Ave neighs/atom = 512.25 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 : 1418030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418030 -1583.6211 -1583.6211 -1458.0152 488.26237 -242.66208 -4619.6458 -1583.6211 0 1418100 -1583.6335 -1583.6335 -34.201902 -22.401766 -0.040710357 -80.16323 -1583.6335 0 1418200 -1583.6338 -1583.6338 -7.5156464 -11.226861 -1.5699352 -9.7501427 -1583.6338 0 1418300 -1583.6338 -1583.6338 0.46267075 4.0625819 -0.046914494 -2.6276552 -1583.6338 0 1418400 -1583.6338 -1583.6338 -0.18881657 -0.36626818 0.10806322 -0.30824476 -1583.6338 0 1418500 -1583.6338 -1583.6338 0.0014375992 0.0056701278 0.0087783263 -0.010135657 -1583.6338 0 1418565 -1583.6338 -1583.6338 0.00030821019 0.00038727221 0.00010130866 0.00043604968 -1583.6338 0 Loop time of 0.977513 on 1 procs for 535 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1583.6211313 -1583.63378078 -1583.63378078 Force two-norm initial, final = 5.55388 7.18777e-07 Force max component initial, final = 5.32994 5.03096e-07 Final line search alpha, max atom move = 1 5.03096e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68195 | 0.68195 | 0.68195 | 0.0 | 69.76 Neigh | 0.17182 | 0.17182 | 0.17182 | 0.0 | 17.58 Comm | 0.03884 | 0.03884 | 0.03884 | 0.0 | 3.97 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.06 Other | | 0.08423 | | | 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: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 Neighbor list builds = 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 : 1418565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418565 -1584.0591 -1584.0591 -2000.392 581.0807 -350.34412 -6231.9125 -1584.0591 0 1418600 -1584.0808 -1584.0808 531.01795 712.39357 292.44632 588.21395 -1584.0808 0 1418700 -1584.0826 -1584.0826 -53.610121 -37.586658 -100.22141 -23.02229 -1584.0826 0 1418800 -1584.0827 -1584.0827 -35.635793 -27.518025 -56.087062 -23.302293 -1584.0827 0 1418900 -1584.0827 -1584.0827 -0.76248065 0.085057366 0.90251119 -3.2750105 -1584.0827 0 1419000 -1584.0827 -1584.0827 -0.047744242 -0.20162007 -1.8398022 1.8981895 -1584.0827 0 1419100 -1584.0827 -1584.0827 -0.048874515 -0.086678384 -0.045306237 -0.014638925 -1584.0827 0 1419200 -1584.0827 -1584.0827 -0.011937218 -0.012697003 -0.01115434 -0.01196031 -1584.0827 0 1419300 -1584.0827 -1584.0827 0.00098174752 0.0018087008 0.0033437773 -0.0022072356 -1584.0827 0 1419368 -1584.0827 -1584.0827 -3.7183936e-08 1.1201617e-07 2.67458e-08 -2.5031378e-07 -1584.0827 0 Loop time of 1.46559 on 1 procs for 803 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 = -1584.05914537 -1584.08265526 -1584.08265526 Force two-norm initial, final = 7.48611 2.80002e-09 Force max component initial, final = 7.18874 5.36423e-10 Final line search alpha, max atom move = 1 5.36423e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.104 | 1.104 | 1.104 | 0.0 | 75.33 Neigh | 0.17349 | 0.17349 | 0.17349 | 0.0 | 11.84 Comm | 0.053879 | 0.053879 | 0.053879 | 0.0 | 3.68 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.06 Other | | 0.1332 | | | 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: 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 = 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 : 1419368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419368 -1584.6196 -1584.6196 -2527.6549 705.46356 -473.62383 -7814.8043 -1584.6196 0 1419400 -1584.6541 -1584.6541 143.98707 193.1476 -2.631745 241.44535 -1584.6541 0 1419500 -1584.6569 -1584.6569 75.825502 -3.8768777 126.58635 104.76703 -1584.6569 0 1419600 -1584.6571 -1584.6571 -17.606555 -15.023076 -53.353635 15.557046 -1584.6571 0 1419700 -1584.6571 -1584.6571 -1.4641247 2.8155301 -7.0449358 -0.16296833 -1584.6571 0 1419800 -1584.6571 -1584.6571 -0.027948543 -0.53765659 0.64664009 -0.19282914 -1584.6571 0 1419900 -1584.6571 -1584.6571 0.026120428 0.017457728 -0.025406102 0.086309659 -1584.6571 0 1420000 -1584.6571 -1584.6571 -0.0019762328 0.0018944065 -0.010804461 0.0029813559 -1584.6571 0 1420100 -1584.6571 -1584.6571 0.00064945377 -0.00074100998 -0.0014728046 0.0041621759 -1584.6571 0 1420200 -1584.6571 -1584.6571 -1.455813e-06 -1.5301387e-06 -5.058152e-07 -2.331485e-06 -1584.6571 0 1420260 -1584.6571 -1584.6571 1.3453394e-07 2.1390105e-07 -3.7929144e-08 2.276299e-07 -1584.6571 0 Loop time of 1.5403 on 1 procs for 892 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 = -1584.61963415 -1584.65711068 -1584.65711068 Force two-norm initial, final = 9.38563 3.72138e-10 Force max component initial, final = 9.01233 2.62513e-10 Final line search alpha, max atom move = 1 2.62513e-10 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1224 | 1.1224 | 1.1224 | 0.0 | 72.87 Neigh | 0.21838 | 0.21838 | 0.21838 | 0.0 | 14.18 Comm | 0.060335 | 0.060335 | 0.060335 | 0.0 | 3.92 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.06 Other | | 0.1381 | | | 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: 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 = 208 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420260 -1585.3028 -1585.3028 -3017.2715 749.22767 -540.16549 -9260.8766 -1585.3028 0 1420300 -1585.3534 -1585.3534 152.65789 644.55971 -311.37477 124.78872 -1585.3534 0 1420400 -1585.3565 -1585.3565 45.12989 66.573777 168.86813 -100.05224 -1585.3565 0 1420500 -1585.3566 -1585.3566 6.057393 59.721256 -26.961192 -14.587885 -1585.3566 0 1420600 -1585.3566 -1585.3566 9.3684708 55.982313 -12.212246 -15.664655 -1585.3566 0 1420700 -1585.3566 -1585.3566 0.4559725 0.78725951 0.67807415 -0.09741616 -1585.3566 0 1420800 -1585.3566 -1585.3566 0.01001192 0.029852092 -0.083767487 0.083951155 -1585.3566 0 1420875 -1585.3566 -1585.3566 0.054166916 0.044851112 0.068598929 0.049050708 -1585.3566 0 Loop time of 1.29443 on 1 procs for 615 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 = -1585.30277761 -1585.35660091 -1585.35660091 Force two-norm initial, final = 11.1146 0.000129304 Force max component initial, final = 10.6765 7.90579e-05 Final line search alpha, max atom move = 1 7.90579e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82113 | 0.82113 | 0.82113 | 0.0 | 63.44 Neigh | 0.32893 | 0.32893 | 0.32893 | 0.0 | 25.41 Comm | 0.048462 | 0.048462 | 0.048462 | 0.0 | 3.74 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.05 Other | | 0.09511 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 236 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420875 -1586.1032 -1586.1032 -3412.0827 801.316 -610.45035 -10427.114 -1586.1032 0 1420900 -1586.1662 -1586.1662 -286.54592 -131.10091 -447.47145 -281.06541 -1586.1662 0 1421000 -1586.1732 -1586.1732 -93.063608 -23.909609 -104.76128 -150.51993 -1586.1732 0 1421100 -1586.1734 -1586.1734 18.296712 4.6253296 32.951966 17.31284 -1586.1734 0 1421200 -1586.1734 -1586.1734 -31.344889 -33.247701 -40.108582 -20.678383 -1586.1734 0 1421300 -1586.1734 -1586.1734 0.082186566 -0.073226062 -0.136108 0.45589376 -1586.1734 0 1421400 -1586.1734 -1586.1734 0.31396672 0.62894388 -0.84193564 1.1548919 -1586.1734 0 1421500 -1586.1734 -1586.1734 0.13529171 0.66269864 -0.69803091 0.44120741 -1586.1734 0 1421600 -1586.1734 -1586.1734 -0.0030068293 0.0075731035 -0.038496724 0.021903132 -1586.1734 0 1421700 -1586.1734 -1586.1734 7.4061001e-05 -0.00273584 0.0022531731 0.00070484988 -1586.1734 0 1421721 -1586.1734 -1586.1734 -4.2201468e-05 0.00016720469 -0.00019989252 -9.3916566e-05 -1586.1734 0 Loop time of 1.54207 on 1 procs for 846 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1586.10316087 -1586.17344004 -1586.17344004 Force two-norm initial, final = 12.5201 4.04033e-07 Force max component initial, final = 12.0164 2.30272e-07 Final line search alpha, max atom move = 1 2.30272e-07 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0885 | 1.0885 | 1.0885 | 0.0 | 70.59 Neigh | 0.25348 | 0.25348 | 0.25348 | 0.0 | 16.44 Comm | 0.061849 | 0.061849 | 0.061849 | 0.0 | 4.01 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.06 Other | | 0.1371 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1421721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421721 -1587.0025 -1587.0025 -3777.3161 740.06598 -627.7461 -11444.268 -1587.0025 0 1421800 -1587.0847 -1587.0847 325.25744 481.93008 852.40006 -358.55782 -1587.0847 0 1421900 -1587.0877 -1587.0877 20.033459 37.499494 4.5377058 18.063178 -1587.0877 0 1422000 -1587.0877 -1587.0877 -1.782463 -2.5620919 -9.6278757 6.8425788 -1587.0877 0 1422100 -1587.0878 -1587.0878 1.652727 5.4463571 -2.5639365 2.0757605 -1587.0878 0 1422200 -1587.0878 -1587.0878 -0.033028389 0.12682076 0.096777842 -0.32268377 -1587.0878 0 1422300 -1587.0878 -1587.0878 0.019844947 0.13683701 -0.056112291 -0.021189879 -1587.0878 0 1422400 -1587.0878 -1587.0878 0.0031080562 -0.24736195 0.21582232 0.040863805 -1587.0878 0 1422500 -1587.0878 -1587.0878 -0.0023946003 -0.0024948616 -0.0027310608 -0.0019578785 -1587.0878 0 1422600 -1587.0878 -1587.0878 -4.4470587e-07 -8.2917663e-07 -8.0065828e-08 -4.2487516e-07 -1587.0878 0 1422659 -1587.0878 -1587.0878 1.3275444e-07 1.4850303e-07 -5.8826252e-07 8.3802281e-07 -1587.0878 0 Loop time of 1.85835 on 1 procs for 938 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 = -1587.00250055 -1587.08775129 -1587.08775129 Force two-norm initial, final = 13.724 1.19822e-09 Force max component initial, final = 13.1829 9.65373e-10 Final line search alpha, max atom move = 1 9.65373e-10 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3162 | 1.3162 | 1.3162 | 0.0 | 70.83 Neigh | 0.29223 | 0.29223 | 0.29223 | 0.0 | 15.73 Comm | 0.081174 | 0.081174 | 0.081174 | 0.0 | 4.37 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.05 Other | | 0.1675 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 247 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 : 1422659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422659 -1587.9635 -1587.9635 -3838.9759 680.30208 -591.76294 -11605.467 -1587.9635 0 1422700 -1588.0513 -1588.0513 -240.1315 -826.95331 939.0051 -832.44629 -1588.0513 0 1422800 -1588.0552 -1588.0552 -0.58656435 12.076914 2.3851561 -16.221763 -1588.0552 0 1422900 -1588.0553 -1588.0553 -0.64357188 -0.21755862 -3.7166571 2.0035001 -1588.0553 0 1423000 -1588.0553 -1588.0553 -18.924655 -51.756126 -0.68172722 -4.3361113 -1588.0553 0 1423100 -1588.0553 -1588.0553 0.20070519 0.26528689 0.2567666 0.080062084 -1588.0553 0 1423200 -1588.0553 -1588.0553 -0.010014358 -0.0024981132 -0.02130608 -0.006238881 -1588.0553 0 1423300 -1588.0553 -1588.0553 -0.00043236731 -0.0003812883 -0.0010663996 0.00015058601 -1588.0553 0 1423400 -1588.0553 -1588.0553 -7.1729774e-06 3.1278592e-05 -1.6954737e-05 -3.5842788e-05 -1588.0553 0 1423429 -1588.0553 -1588.0553 1.7513277e-08 -5.832435e-09 -6.7252206e-09 6.5097488e-08 -1588.0553 0 Loop time of 1.45431 on 1 procs for 770 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 = -1587.96351284 -1588.0553145 -1588.0553145 Force two-norm initial, final = 13.9329 1.81444e-10 Force max component initial, final = 13.3623 7.49562e-11 Final line search alpha, max atom move = 1 7.49562e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0072 | 1.0072 | 1.0072 | 0.0 | 69.26 Neigh | 0.26828 | 0.26828 | 0.26828 | 0.0 | 18.45 Comm | 0.057376 | 0.057376 | 0.057376 | 0.0 | 3.95 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.06 Other | | 0.1204 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 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 = 242 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 : 1423429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423429 -1588.914 -1588.914 -3717.0907 454.05179 -465.60647 -11139.717 -1588.914 0 1423500 -1588.9977 -1588.9977 -471.02891 -306.11959 -507.42723 -599.53989 -1588.9977 0 1423600 -1588.999 -1588.999 24.509513 13.950561 47.622906 11.955073 -1588.999 0 1423700 -1588.9992 -1588.9992 10.654041 9.0862016 8.6845505 14.19137 -1588.9992 0 1423800 -1588.9992 -1588.9992 -0.064866757 -3.046416 1.6933356 1.1584801 -1588.9992 0 1423900 -1588.9992 -1588.9992 -0.26164948 -0.4014289 0.15416833 -0.53768787 -1588.9992 0 1424000 -1588.9992 -1588.9992 0.018238675 -0.10989191 -0.081917691 0.24652562 -1588.9992 0 1424036 -1588.9992 -1588.9992 -0.012272599 0.020531744 -0.0077524246 -0.049597116 -1588.9992 0 Loop time of 1.21006 on 1 procs for 607 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 = -1588.9140346 -1588.99920365 -1588.99920365 Force two-norm initial, final = 13.3621 6.75298e-05 Force max component initial, final = 12.82 5.70826e-05 Final line search alpha, max atom move = 1 5.70826e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77588 | 0.77588 | 0.77588 | 0.0 | 64.12 Neigh | 0.29017 | 0.29017 | 0.29017 | 0.0 | 23.98 Comm | 0.04985 | 0.04985 | 0.04985 | 0.0 | 4.12 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.05 Other | | 0.09339 | | | 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: 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 = 268 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424036 -1589.74 -1589.74 -3279.0539 75.999745 -349.53114 -9563.6304 -1589.74 0 1424100 -1589.7993 -1589.7993 -1133.5615 -1386.7072 -464.3031 -1549.6743 -1589.7993 0 1424200 -1589.8013 -1589.8013 -9.1758905 54.673938 -32.290749 -49.910861 -1589.8013 0 1424300 -1589.8014 -1589.8014 -5.2244366 -7.1220149 -2.0521706 -6.4991243 -1589.8014 0 1424400 -1589.8014 -1589.8014 0.22078377 5.5811778 1.9617059 -6.8805324 -1589.8014 0 1424500 -1589.8014 -1589.8014 -3.5256416 -4.3694069 -5.057256 -1.1502619 -1589.8014 0 1424600 -1589.8014 -1589.8014 0.10903244 0.64337936 -0.066433227 -0.24984879 -1589.8014 0 1424700 -1589.8014 -1589.8014 -0.15583275 0.22170153 -0.41568652 -0.27351326 -1589.8014 0 1424800 -1589.8014 -1589.8014 -0.29501906 -0.17781605 -0.25881028 -0.44843085 -1589.8014 0 1424900 -1589.8014 -1589.8014 -0.18892514 -0.31268331 -0.29232594 0.038233812 -1589.8014 0 1425000 -1589.8014 -1589.8014 -0.088460735 0.052033412 -0.21501092 -0.10240469 -1589.8014 0 1425100 -1589.8014 -1589.8014 0.038501168 0.22737 -0.2159149 0.10404841 -1589.8014 0 1425200 -1589.8014 -1589.8014 0.0050798731 0.013431787 0.03428301 -0.032475178 -1589.8014 0 1425300 -1589.8014 -1589.8014 1.5063955e-05 9.6023651e-05 -0.00010379688 5.296509e-05 -1589.8014 0 1425342 -1589.8014 -1589.8014 2.9775499e-05 -0.00026223944 -7.3914867e-05 0.0004254808 -1589.8014 0 Loop time of 2.85905 on 1 procs for 1306 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 = -1589.74002306 -1589.80142494 -1589.80142494 Force two-norm initial, final = 11.4538 5.85369e-07 Force max component initial, final = 11.0014 4.89485e-07 Final line search alpha, max atom move = 1 4.89485e-07 Iterations, force evaluations = 1306 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2539 | 2.2539 | 2.2539 | 0.0 | 78.83 Neigh | 0.2526 | 0.2526 | 0.2526 | 0.0 | 8.84 Comm | 0.085913 | 0.085913 | 0.085913 | 0.0 | 3.00 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.01 Modify | 0.0014653 | 0.0014653 | 0.0014653 | 0.0 | 0.05 Other | | 0.2648 | | | 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: 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 = 221 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 : 1425342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425342 -1590.2954 -1590.2954 -2115.2362 -212.79874 31.823962 -6164.7338 -1590.2954 0 1425400 -1590.3201 -1590.3201 -30.713658 197.63143 -552.2898 262.5174 -1590.3201 0 1425500 -1590.3209 -1590.3209 4.7874421 -1.9733774 4.8011625 11.534541 -1590.3209 0 1425600 -1590.3209 -1590.3209 2.1265729 -5.7820484 17.578926 -5.417159 -1590.3209 0 1425700 -1590.3209 -1590.3209 -0.40105407 -5.8493842 1.182157 3.4640651 -1590.3209 0 1425800 -1590.3209 -1590.3209 -0.24823511 -0.5869586 -0.13788481 -0.0198619 -1590.3209 0 1425900 -1590.3209 -1590.3209 -0.088033057 0.0049709858 -0.094304712 -0.17476544 -1590.3209 0 1426000 -1590.3209 -1590.3209 -0.036481636 0.12590375 -0.19083876 -0.044509898 -1590.3209 0 1426100 -1590.3209 -1590.3209 0.020271345 0.034259073 0.0090294345 0.017525528 -1590.3209 0 1426200 -1590.3209 -1590.3209 -2.367196e-05 -1.4503824e-05 -2.6048004e-05 -3.0464053e-05 -1590.3209 0 1426289 -1590.3209 -1590.3209 3.2187775e-08 4.8161169e-07 -1.5999123e-07 -2.2505714e-07 -1590.3209 0 Loop time of 1.75346 on 1 procs for 947 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 = -1590.29536591 -1590.32092983 -1590.32092983 Force two-norm initial, final = 7.39356 1.38498e-09 Force max component initial, final = 7.08898 5.53658e-10 Final line search alpha, max atom move = 1 5.53658e-10 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3161 | 1.3161 | 1.3161 | 0.0 | 75.06 Neigh | 0.20114 | 0.20114 | 0.20114 | 0.0 | 11.47 Comm | 0.069466 | 0.069466 | 0.069466 | 0.0 | 3.96 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.06 Other | | 0.1655 | | | 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: 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 = 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 : 1426289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426289 -1590.447 -1590.447 -559.76138 -632.9707 490.15229 -1536.4657 -1590.447 0 1426300 -1590.4482 -1590.4482 491.56409 -153.54198 676.88328 951.35098 -1590.4482 0 1426400 -1590.4485 -1590.4485 -4.3429395 -13.980116 1.2824953 -0.33119748 -1590.4485 0 1426500 -1590.4485 -1590.4485 -3.1921268 -11.048219 -0.82190225 2.2937408 -1590.4485 0 1426600 -1590.4485 -1590.4485 -0.5402731 -0.68907412 -0.57708688 -0.3546583 -1590.4485 0 1426700 -1590.4485 -1590.4485 -0.001191157 -0.070529058 0.026530557 0.04042503 -1590.4485 0 1426745 -1590.4485 -1590.4485 -0.00015156763 -0.0051831654 0.01525555 -0.010527088 -1590.4485 0 Loop time of 0.954553 on 1 procs for 456 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 = -1590.44697152 -1590.44851778 -1590.44851778 Force two-norm initial, final = 2.05966 2.2547e-05 Force max component initial, final = 1.76643 1.75373e-05 Final line search alpha, max atom move = 1 1.75373e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68827 | 0.68827 | 0.68827 | 0.0 | 72.10 Neigh | 0.13673 | 0.13673 | 0.13673 | 0.0 | 14.32 Comm | 0.034301 | 0.034301 | 0.034301 | 0.0 | 3.59 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.05 Other | | 0.09464 | | | 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: 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 = 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 : 1426745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426745 -1590.1624 -1590.1624 1128.0455 -1096.7168 975.79062 3505.0627 -1590.1624 0 1426800 -1590.1699 -1590.1699 -28.055099 -25.180237 -42.768998 -16.216063 -1590.1699 0 1426900 -1590.1702 -1590.1702 -11.556552 19.420043 -37.954594 -16.135105 -1590.1702 0 1427000 -1590.1702 -1590.1702 -8.4324935 -3.6080373 -14.016376 -7.6730668 -1590.1702 0 1427100 -1590.1702 -1590.1702 -2.4645712 -2.3419638 -1.7759752 -3.2757746 -1590.1702 0 1427200 -1590.1702 -1590.1702 -0.13037058 0.094643305 -0.11531611 -0.37043895 -1590.1702 0 1427300 -1590.1702 -1590.1702 -0.071676483 0.043072374 0.046052128 -0.30415395 -1590.1702 0 1427400 -1590.1702 -1590.1702 0.017667398 0.047295512 0.028013913 -0.02230723 -1590.1702 0 1427500 -1590.1702 -1590.1702 0.26316164 0.83865513 0.40255987 -0.45173007 -1590.1702 0 1427600 -1590.1702 -1590.1702 -0.0199148 -0.010184113 -0.026507237 -0.02305305 -1590.1702 0 1427700 -1590.1702 -1590.1702 -0.011931633 0.0076534016 -0.020897383 -0.022550919 -1590.1702 0 1427800 -1590.1702 -1590.1702 0.00060606259 -0.013526115 0.017017331 -0.001673029 -1590.1702 0 1427900 -1590.1702 -1590.1702 -0.00020193358 -6.4032878e-05 -0.00023942049 -0.00030234738 -1590.1702 0 1428000 -1590.1702 -1590.1702 -1.4596317e-07 -2.8747921e-06 2.5422388e-06 -1.0533621e-07 -1590.1702 0 1428078 -1590.1702 -1590.1702 6.2272069e-07 3.810437e-07 1.0775335e-06 4.0958492e-07 -1590.1702 0 Loop time of 2.51791 on 1 procs for 1333 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 = -1590.16237973 -1590.17024613 -1590.17024613 Force two-norm initial, final = 4.53349 1.39881e-09 Force max component initial, final = 4.02944 1.23879e-09 Final line search alpha, max atom move = 1 1.23879e-09 Iterations, force evaluations = 1333 2666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9496 | 1.9496 | 1.9496 | 0.0 | 77.43 Neigh | 0.21616 | 0.21616 | 0.21616 | 0.0 | 8.58 Comm | 0.088365 | 0.088365 | 0.088365 | 0.0 | 3.51 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.01 Modify | 0.001545 | 0.001545 | 0.001545 | 0.0 | 0.06 Other | | 0.2619 | | | 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: 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 = 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 : 1428078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428078 -1589.5403 -1589.5403 2672.5595 -1256.2831 1386.0892 7887.8723 -1589.5403 0 1428100 -1589.5735 -1589.5735 -1052.8439 -614.77266 -129.18089 -2414.5781 -1589.5735 0 1428200 -1589.5767 -1589.5767 105.794 7.6852126 277.19254 32.504246 -1589.5767 0 1428300 -1589.577 -1589.577 4.1933148 5.7667574 3.1918488 3.6213381 -1589.577 0 1428400 -1589.577 -1589.577 3.9271474 2.6406852 3.722603 5.4181541 -1589.577 0 1428500 -1589.577 -1589.577 -0.72006985 0.50149078 -1.1061386 -1.5555617 -1589.577 0 1428600 -1589.577 -1589.577 0.40920292 0.58943454 0.5102653 0.12790891 -1589.577 0 1428700 -1589.577 -1589.577 -0.20262766 -0.3966543 -0.037485511 -0.17374316 -1589.577 0 1428800 -1589.577 -1589.577 -0.10539485 -0.098177883 -0.081855638 -0.13615103 -1589.577 0 1428806 -1589.577 -1589.577 0.0057745442 0.0048158231 -0.01458584 0.027093649 -1589.577 0 Loop time of 1.56625 on 1 procs for 728 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 = -1589.54033169 -1589.57695767 -1589.57695767 Force two-norm initial, final = 9.69724 5.52022e-05 Force max component initial, final = 9.06895 3.11484e-05 Final line search alpha, max atom move = 1 3.11484e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0933 | 1.0933 | 1.0933 | 0.0 | 69.81 Neigh | 0.27479 | 0.27479 | 0.27479 | 0.0 | 17.54 Comm | 0.060612 | 0.060612 | 0.060612 | 0.0 | 3.87 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.06 Other | | 0.1364 | | | 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: 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 = 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 : 1428806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428806 -1588.7415 -1588.7415 3612.9874 -1372.4074 1530.3362 10681.033 -1588.7415 0 1428900 -1588.8034 -1588.8034 757.10448 925.97529 727.87164 617.46652 -1588.8034 0 1429000 -1588.805 -1588.805 5.389536 3.8090556 12.341814 0.0177385 -1588.805 0 1429100 -1588.805 -1588.805 -7.9989918 -1.8674025 -9.4643119 -12.665261 -1588.805 0 1429200 -1588.805 -1588.805 0.21628522 -4.0728967 4.6582883 0.063464085 -1588.805 0 1429300 -1588.805 -1588.805 0.57639236 1.0183194 -2.1055569 2.8164146 -1588.805 0 1429400 -1588.805 -1588.805 1.0451375 0.54679146 2.3155012 0.27311979 -1588.805 0 1429500 -1588.805 -1588.805 -0.54699285 -0.17230794 -1.4709583 0.0022877077 -1588.805 0 1429600 -1588.805 -1588.805 0.00010975461 -0.01343858 0.009819502 0.0039483419 -1588.805 0 1429700 -1588.805 -1588.805 0.00067069987 0.002962968 -0.014482976 0.013532107 -1588.805 0 1429800 -1588.805 -1588.805 0.00021513345 0.00038184873 -0.0010471198 0.0013106715 -1588.805 0 1429900 -1588.805 -1588.805 -1.5781072e-05 6.1243686e-07 1.1201842e-05 -5.9157496e-05 -1588.805 0 1430000 -1588.805 -1588.805 3.1833857e-08 -4.0646032e-07 6.5707647e-07 -1.5511458e-07 -1588.805 0 1430014 -1588.805 -1588.805 -4.4693234e-09 2.5632717e-09 2.4044599e-08 -4.0015841e-08 -1588.805 0 Loop time of 2.33837 on 1 procs for 1208 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 = -1588.7414726 -1588.8050286 -1588.8050286 Force two-norm initial, final = 13.0074 7.2194e-11 Force max component initial, final = 12.2835 4.60163e-11 Final line search alpha, max atom move = 1 4.60163e-11 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7324 | 1.7324 | 1.7324 | 0.0 | 74.09 Neigh | 0.27554 | 0.27554 | 0.27554 | 0.0 | 11.78 Comm | 0.10047 | 0.10047 | 0.10047 | 0.0 | 4.30 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.01 Modify | 0.0013421 | 0.0013421 | 0.0013421 | 0.0 | 0.06 Other | | 0.2283 | | | 9.76 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: 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 = 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 : 1430014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430014 -1587.9051 -1587.9051 3843.1529 -1527.9993 1513.8957 11543.562 -1587.9051 0 1430100 -1587.978 -1587.978 -577.62467 80.529293 -258.04342 -1555.3599 -1587.978 0 1430200 -1587.9786 -1587.9786 10.752335 -14.463404 14.649284 32.071124 -1587.9786 0 1430300 -1587.9786 -1587.9786 2.1030818 -5.6682065 5.652151 6.3253009 -1587.9786 0 1430400 -1587.9786 -1587.9786 -2.9809935 -6.5930819 -1.2451584 -1.1047402 -1587.9786 0 1430500 -1587.9786 -1587.9786 -0.01839371 -0.65724766 -0.48156119 1.0836277 -1587.9786 0 1430600 -1587.9786 -1587.9786 0.0067758657 0.051674196 -0.14084274 0.10949614 -1587.9786 0 1430672 -1587.9786 -1587.9786 0.11726324 0.087045268 0.072364669 0.19237979 -1587.9786 0 Loop time of 1.44308 on 1 procs for 658 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 = -1587.90513855 -1587.97863062 -1587.97863062 Force two-norm initial, final = 14.0498 0.000292084 Force max component initial, final = 13.2801 0.000221306 Final line search alpha, max atom move = 1 0.000221306 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0079 | 1.0079 | 1.0079 | 0.0 | 69.85 Neigh | 0.2494 | 0.2494 | 0.2494 | 0.0 | 17.28 Comm | 0.055868 | 0.055868 | 0.055868 | 0.0 | 3.87 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.05 Other | | 0.1289 | | | 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: 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 = 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 : 1430672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430672 -1587.1146 -1587.1146 3865.6367 -1302.8304 1396.3118 11503.429 -1587.1146 0 1430700 -1587.1784 -1587.1784 283.6358 24.493632 501.46594 324.94782 -1587.1784 0 1430800 -1587.1845 -1587.1845 -81.128433 35.004734 48.559666 -326.9497 -1587.1845 0 1430900 -1587.1846 -1587.1846 15.818511 10.024407 20.919724 16.511403 -1587.1846 0 1431000 -1587.1847 -1587.1847 -0.071062486 -0.29835059 -6.9986693 7.0838324 -1587.1847 0 1431100 -1587.1847 -1587.1847 0.22526306 0.60460156 0.92712094 -0.85593332 -1587.1847 0 1431200 -1587.1847 -1587.1847 0.026757848 0.079594892 -0.0089741004 0.0096527523 -1587.1847 0 1431300 -1587.1847 -1587.1847 0.035814233 0.060801937 0.078021209 -0.031380448 -1587.1847 0 1431400 -1587.1847 -1587.1847 2.4263324e-05 -0.0020297961 -0.0010948241 0.0031974101 -1587.1847 0 1431500 -1587.1847 -1587.1847 -1.0173764e-05 -1.1014831e-05 -1.0382069e-05 -9.1243937e-06 -1587.1847 0 1431600 -1587.1847 -1587.1847 9.2699907e-08 9.326509e-08 3.8635234e-08 1.461994e-07 -1587.1847 0 1431605 -1587.1847 -1587.1847 -2.6879298e-08 5.3035402e-08 -1.2974824e-07 -3.9250552e-09 -1587.1847 0 Loop time of 2.05951 on 1 procs for 933 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 = -1587.11462256 -1587.18467876 -1587.18467876 Force two-norm initial, final = 13.9321 1.92619e-10 Force max component initial, final = 13.239 1.49374e-10 Final line search alpha, max atom move = 1 1.49374e-10 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4222 | 1.4222 | 1.4222 | 0.0 | 69.06 Neigh | 0.40812 | 0.40812 | 0.40812 | 0.0 | 19.82 Comm | 0.072446 | 0.072446 | 0.072446 | 0.0 | 3.52 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.05 Other | | 0.1555 | | | 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: 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 = 243 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 : 1431605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431605 -1586.4178 -1586.4178 3402.1788 -1254.3911 1204.0366 10256.891 -1586.4178 0 1431700 -1586.474 -1586.474 299.83956 141.43587 419.01515 339.06764 -1586.474 0 1431800 -1586.4743 -1586.4743 -9.2321544 -36.163665 21.610146 -13.142944 -1586.4743 0 1431900 -1586.4743 -1586.4743 11.127951 13.661951 -1.6986583 21.42056 -1586.4743 0 1432000 -1586.4743 -1586.4743 0.39918675 0.039471011 0.65760903 0.5004802 -1586.4743 0 1432100 -1586.4743 -1586.4743 0.087604748 -0.086829011 0.066057668 0.28358559 -1586.4743 0 1432200 -1586.4743 -1586.4743 0.28443588 0.58279104 0.099839865 0.17067674 -1586.4743 0 1432300 -1586.4743 -1586.4743 0.26664755 0.33821246 0.37182781 0.089902359 -1586.4743 0 1432400 -1586.4743 -1586.4743 -0.0028734539 0.043881062 -0.022873183 -0.029628241 -1586.4743 0 1432500 -1586.4743 -1586.4743 -0.014281269 -0.024809084 0.003355044 -0.021389767 -1586.4743 0 1432578 -1586.4743 -1586.4743 0.00036118671 -0.0020235797 0.00029234946 0.0028147903 -1586.4743 0 Loop time of 1.67905 on 1 procs for 973 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1586.41775516 -1586.47433386 -1586.47433386 Force two-norm initial, final = 12.4358 1.08094e-05 Force max component initial, final = 11.809 3.24064e-06 Final line search alpha, max atom move = 1 3.24064e-06 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.242 | 1.242 | 1.242 | 0.0 | 73.97 Neigh | 0.21803 | 0.21803 | 0.21803 | 0.0 | 12.99 Comm | 0.065117 | 0.065117 | 0.065117 | 0.0 | 3.88 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.06 Other | | 0.1527 | | | 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: 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 = 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 : 1432578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432578 -1585.8328 -1585.8328 2888.4348 -1055.1904 983.05569 8737.4392 -1585.8328 0 1432600 -1585.8697 -1585.8697 -887.87732 -298.94178 -826.29485 -1538.3953 -1585.8697 0 1432700 -1585.8738 -1585.8738 -17.421022 75.124072 -81.213376 -46.173761 -1585.8738 0 1432800 -1585.8739 -1585.8739 -4.2907471 0.085617775 -5.4525371 -7.505322 -1585.8739 0 1432900 -1585.8739 -1585.8739 -0.56166246 -0.80507218 -0.2870349 -0.59288031 -1585.8739 0 1433000 -1585.8739 -1585.8739 0.038454646 0.1623203 0.03450066 -0.081457018 -1585.8739 0 1433100 -1585.8739 -1585.8739 0.0039815767 0.0045678606 0.0064448374 0.00093203203 -1585.8739 0 1433200 -1585.8739 -1585.8739 -0.024726687 -0.028170347 -0.02614393 -0.019865783 -1585.8739 0 1433300 -1585.8739 -1585.8739 -0.0049470769 -0.0026079061 -0.00460587 -0.0076274546 -1585.8739 0 1433400 -1585.8739 -1585.8739 -0.0004099042 -0.00075982542 -0.00067540277 0.00020551559 -1585.8739 0 1433500 -1585.8739 -1585.8739 -3.2320828e-05 -0.00045838865 0.0005483012 -0.00018687503 -1585.8739 0 1433600 -1585.8739 -1585.8739 1.9646228e-05 4.3256063e-05 -8.2867474e-07 1.6511296e-05 -1585.8739 0 1433700 -1585.8739 -1585.8739 -1.1600301e-06 -1.4317841e-06 -1.8336057e-06 -2.1470047e-07 -1585.8739 0 1433800 -1585.8739 -1585.8739 1.3832861e-08 3.7333212e-08 -3.5915478e-08 4.0080849e-08 -1585.8739 0 1433834 -1585.8739 -1585.8739 -3.881031e-08 -9.3053955e-08 -3.3555954e-08 1.017898e-08 -1585.8739 0 Loop time of 2.07244 on 1 procs for 1256 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1585.83280095 -1585.87389202 -1585.87389202 Force two-norm initial, final = 10.5819 1.18645e-10 Force max component initial, final = 10.0632 1.07213e-10 Final line search alpha, max atom move = 1 1.07213e-10 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6052 | 1.6052 | 1.6052 | 0.0 | 77.45 Neigh | 0.19122 | 0.19122 | 0.19122 | 0.0 | 9.23 Comm | 0.078153 | 0.078153 | 0.078153 | 0.0 | 3.77 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.01 Modify | 0.0013597 | 0.0013597 | 0.0013597 | 0.0 | 0.07 Other | | 0.1962 | | | 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: 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 = 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 : 1433834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433834 -1585.3691 -1585.3691 2297.7326 -847.68881 771.77668 6969.11 -1585.3691 0 1433900 -1585.3943 -1585.3943 -315.30779 -48.800877 -917.89488 20.772381 -1585.3943 0 1434000 -1585.3954 -1585.3954 -38.454705 6.8907877 -52.084433 -70.170469 -1585.3954 0 1434100 -1585.3954 -1585.3954 -2.5011387 -3.5187301 1.0223406 -5.0070267 -1585.3954 0 1434200 -1585.3955 -1585.3955 0.27031258 -0.10196363 -5.5520838 6.4649852 -1585.3955 0 1434300 -1585.3955 -1585.3955 0.019315946 0.10317287 -0.21321185 0.16798682 -1585.3955 0 1434400 -1585.3955 -1585.3955 -0.18426484 -0.07960222 -0.23819008 -0.23500223 -1585.3955 0 1434500 -1585.3955 -1585.3955 -0.053469132 -0.10609635 -0.023502417 -0.030808625 -1585.3955 0 1434600 -1585.3955 -1585.3955 2.782728e-06 1.1232875e-06 4.5194915e-07 6.7729473e-06 -1585.3955 0 1434700 -1585.3955 -1585.3955 -1.4104337e-07 -3.091373e-07 3.033608e-07 -4.1735361e-07 -1585.3955 0 1434777 -1585.3955 -1585.3955 6.9711135e-08 5.3147767e-08 1.1738916e-07 3.8596479e-08 -1585.3955 0 Loop time of 1.56914 on 1 procs for 943 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1585.36907131 -1585.39545174 -1585.39545174 Force two-norm initial, final = 8.43796 1.77788e-10 Force max component initial, final = 8.02908 1.35275e-10 Final line search alpha, max atom move = 1 1.35275e-10 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1844 | 1.1844 | 1.1844 | 0.0 | 75.48 Neigh | 0.17927 | 0.17927 | 0.17927 | 0.0 | 11.42 Comm | 0.060448 | 0.060448 | 0.060448 | 0.0 | 3.85 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.06 Other | | 0.1438 | | | 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: 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 = 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 : 1434777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434777 -1585.0282 -1585.0282 1675.3205 -648.07275 553.47616 5120.5582 -1585.0282 0 1434800 -1585.041 -1585.041 -2.1965044 290.58021 -125.57327 -171.59645 -1585.041 0 1434900 -1585.0426 -1585.0426 -43.980193 -122.44716 -87.8889 78.395478 -1585.0426 0 1435000 -1585.0427 -1585.0427 2.8514809 7.3842244 -4.7773602 5.9475786 -1585.0427 0 1435100 -1585.0427 -1585.0427 -5.8065067 -13.769405 -5.0917616 1.4416468 -1585.0427 0 1435200 -1585.0427 -1585.0427 0.075335066 0.19094032 -0.014321797 0.049386671 -1585.0427 0 1435243 -1585.0427 -1585.0427 -0.0048812474 0.044642206 -0.071899579 0.012613631 -1585.0427 0 Loop time of 0.903322 on 1 procs for 466 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1585.02824142 -1585.04269418 -1585.04269418 Force two-norm initial, final = 6.20027 0.000106079 Force max component initial, final = 5.90088 8.28709e-05 Final line search alpha, max atom move = 1 8.28709e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59099 | 0.59099 | 0.59099 | 0.0 | 65.42 Neigh | 0.20129 | 0.20129 | 0.20129 | 0.0 | 22.28 Comm | 0.037404 | 0.037404 | 0.037404 | 0.0 | 4.14 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.05 Other | | 0.07305 | | | 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: 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 = 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 : 1435243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435243 -1584.8121 -1584.8121 1072.4027 -483.88815 352.62986 3348.4662 -1584.8121 0 1435300 -1584.8179 -1584.8179 -115.09908 -147.64576 -183.89864 -13.752833 -1584.8179 0 1435400 -1584.8181 -1584.8181 -37.164014 -41.08535 -52.26683 -18.139862 -1584.8181 0 1435500 -1584.8181 -1584.8181 -19.139468 -30.555575 -9.2201601 -17.64267 -1584.8181 0 1435600 -1584.8181 -1584.8181 -3.5345668 -6.1126466 -5.1530787 0.66202478 -1584.8181 0 1435700 -1584.8181 -1584.8181 0.0097641545 -1.2982885 0.53751802 0.79006292 -1584.8181 0 1435800 -1584.8181 -1584.8181 0.43911951 0.12755254 0.49602856 0.69377743 -1584.8181 0 1435900 -1584.8181 -1584.8181 -0.10250155 0.00069338456 -0.39643729 0.088239257 -1584.8181 0 1436000 -1584.8181 -1584.8181 -0.080260476 -0.069008542 -0.31490848 0.1431356 -1584.8181 0 1436100 -1584.8181 -1584.8181 0.0040499215 0.0048769805 0.0039939943 0.0032787897 -1584.8181 0 1436200 -1584.8181 -1584.8181 3.0024077e-06 9.7549698e-05 -3.1239058e-05 -5.7303417e-05 -1584.8181 0 1436300 -1584.8181 -1584.8181 2.9996877e-06 4.9789415e-06 4.8979906e-06 -8.7786907e-07 -1584.8181 0 1436390 -1584.8181 -1584.8181 -5.1860864e-08 -7.9116895e-08 -1.1854168e-08 -6.461153e-08 -1584.8181 0 Loop time of 1.90838 on 1 procs for 1147 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1584.81212037 -1584.8180985 -1584.8180985 Force two-norm initial, final = 4.0543 1.50712e-10 Force max component initial, final = 3.85949 9.12043e-11 Final line search alpha, max atom move = 1 9.12043e-11 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4878 | 1.4878 | 1.4878 | 0.0 | 77.96 Neigh | 0.15976 | 0.15976 | 0.15976 | 0.0 | 8.37 Comm | 0.072715 | 0.072715 | 0.072715 | 0.0 | 3.81 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.02 Modify | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 0.06 Other | | 0.1866 | | | 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: 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 = 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 : 1436390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436390 -1584.7192 -1584.7192 470.18754 -136.5536 125.42273 1421.6935 -1584.7192 0 1436400 -1584.7201 -1584.7201 -58.428793 293.95186 -1.150135 -468.0881 -1584.7201 0 1436500 -1584.7204 -1584.7204 12.36739 34.768686 -9.3101366 11.64362 -1584.7204 0 1436600 -1584.7204 -1584.7204 0.74808348 3.5972464 -4.5808398 3.2278439 -1584.7204 0 1436700 -1584.7204 -1584.7204 -2.4226114 -0.50339287 -4.6136504 -2.1507911 -1584.7204 0 1436800 -1584.7204 -1584.7204 -0.16196537 0.17416713 -0.15534362 -0.50471962 -1584.7204 0 1436900 -1584.7204 -1584.7204 -0.026821851 -0.012374076 -0.091848889 0.023757411 -1584.7204 0 1437000 -1584.7204 -1584.7204 -0.019302083 -0.005824165 -0.014997826 -0.037084258 -1584.7204 0 1437100 -1584.7204 -1584.7204 0.0018133989 0.004306758 0.0022730579 -0.0011396194 -1584.7204 0 1437200 -1584.7204 -1584.7204 5.3830589e-05 -0.0012759296 0.00045105636 0.00098636497 -1584.7204 0 1437300 -1584.7204 -1584.7204 3.5164041e-06 3.0124333e-06 6.0670724e-07 6.9300719e-06 -1584.7204 0 1437320 -1584.7204 -1584.7204 -1.1005638e-07 -1.0714784e-07 -5.83652e-08 -1.6465611e-07 -1584.7204 0 Loop time of 1.52074 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1584.71922635 -1584.72037222 -1584.72037222 Force two-norm initial, final = 1.71208 6.03492e-10 Force max component initial, final = 1.63887 1.89809e-10 Final line search alpha, max atom move = 1 1.89809e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1932 | 1.1932 | 1.1932 | 0.0 | 78.46 Neigh | 0.121 | 0.121 | 0.121 | 0.0 | 7.96 Comm | 0.057423 | 0.057423 | 0.057423 | 0.0 | 3.78 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.07 Other | | 0.1479 | | | 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: 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 = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437320 -1584.7489 -1584.7489 -195.68259 29.417999 -128.04556 -488.4202 -1584.7489 0 1437400 -1584.749 -1584.749 10.000645 7.6599262 9.8330123 12.508996 -1584.749 0 1437500 -1584.749 -1584.749 0.16840141 0.35833833 0.31842763 -0.17156173 -1584.749 0 1437600 -1584.749 -1584.749 -0.11404221 -0.1672143 -0.10431502 -0.070597301 -1584.749 0 1437700 -1584.749 -1584.749 -0.033058896 -0.039712472 -0.052809359 -0.0066548562 -1584.749 0 1437800 -1584.749 -1584.749 0.00080242407 -0.0017134916 0.0071224759 -0.0030017121 -1584.749 0 1437900 -1584.749 -1584.749 4.4736908e-05 5.356866e-05 -6.5892619e-05 0.00014653468 -1584.749 0 1437997 -1584.749 -1584.749 -2.2623024e-05 1.0461266e-05 -6.0291122e-05 -1.8039215e-05 -1584.749 0 Loop time of 1.0796 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1584.74893092 -1584.74903715 -1584.74903715 Force two-norm initial, final = 0.596875 7.4296e-08 Force max component initial, final = 0.563063 6.95039e-08 Final line search alpha, max atom move = 1 6.95039e-08 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8556 | 0.8556 | 0.8556 | 0.0 | 79.25 Neigh | 0.075082 | 0.075082 | 0.075082 | 0.0 | 6.95 Comm | 0.040863 | 0.040863 | 0.040863 | 0.0 | 3.78 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.07 Other | | 0.1072 | | | 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: 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 = 70 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437997 -1584.902 -1584.902 -690.74111 317.95567 -238.09994 -2152.0791 -1584.902 0 1438000 -1584.9024 -1584.9024 183.90612 -1399.5301 39.672769 1911.5757 -1584.9024 0 1438100 -1584.9046 -1584.9046 6.2114873 2.1610604 26.1086 -9.6351988 -1584.9046 0 1438200 -1584.9047 -1584.9047 2.9300297 3.2135701 -1.9418577 7.5183768 -1584.9047 0 1438300 -1584.9047 -1584.9047 0.29224909 1.5954594 -0.54508195 -0.17363021 -1584.9047 0 1438400 -1584.9047 -1584.9047 -0.055037658 -0.34500812 -1.235135 1.4150301 -1584.9047 0 1438500 -1584.9047 -1584.9047 0.0099076885 0.019965991 0.013755119 -0.0039980446 -1584.9047 0 1438600 -1584.9047 -1584.9047 0.00034060998 0.0037827474 0.0042614892 -0.0070224067 -1584.9047 0 1438700 -1584.9047 -1584.9047 0.00012313184 7.3549858e-05 0.00022223587 7.3609784e-05 -1584.9047 0 1438800 -1584.9047 -1584.9047 -1.6509724e-08 -1.3411733e-08 -2.4314275e-08 -1.1803165e-08 -1584.9047 0 1438801 -1584.9047 -1584.9047 2.0319989e-08 -2.5789783e-08 5.9261131e-08 2.7488618e-08 -1584.9047 0 Loop time of 1.29552 on 1 procs for 804 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1584.90198396 -1584.90468067 -1584.90468067 Force two-norm initial, final = 2.61179 9.38076e-11 Force max component initial, final = 2.48092 6.8311e-11 Final line search alpha, max atom move = 1 6.8311e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98507 | 0.98507 | 0.98507 | 0.0 | 76.04 Neigh | 0.13903 | 0.13903 | 0.13903 | 0.0 | 10.73 Comm | 0.050024 | 0.050024 | 0.050024 | 0.0 | 3.86 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.06 Other | | 0.1204 | | | 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: 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 = 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 : 1438801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438801 -1585.1783 -1585.1783 -1290.688 505.8389 -421.04973 -3956.8533 -1585.1783 0 1438900 -1585.1872 -1585.1872 74.0145 196.51473 -16.20745 41.736222 -1585.1872 0 1439000 -1585.1873 -1585.1873 1.5249167 2.9186962 -0.67084193 2.3268959 -1585.1873 0 1439100 -1585.1873 -1585.1873 1.4806174 0.60684579 0.47722136 3.3577852 -1585.1873 0 1439200 -1585.1873 -1585.1873 -0.0071451839 0.030680343 -0.036059563 -0.016056331 -1585.1873 0 1439300 -1585.1873 -1585.1873 -0.044378971 -0.19917472 0.00733237 0.058705434 -1585.1873 0 1439400 -1585.1873 -1585.1873 -0.18344692 -0.032725447 -0.32723141 -0.19038391 -1585.1873 0 1439500 -1585.1873 -1585.1873 -0.037521813 -0.075817269 -0.0027443192 -0.03400385 -1585.1873 0 1439600 -1585.1873 -1585.1873 -3.9091307e-06 6.4292083e-05 1.9372448e-05 -9.5391924e-05 -1585.1873 0 1439605 -1585.1873 -1585.1873 4.5111785e-05 1.4265198e-05 8.517836e-05 3.5891798e-05 -1585.1873 0 Loop time of 1.29002 on 1 procs for 804 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1585.1783446 -1585.18729939 -1585.18729939 Force two-norm initial, final = 4.78106 1.22088e-07 Force max component initial, final = 4.56107 9.81712e-08 Final line search alpha, max atom move = 1 9.81712e-08 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9729 | 0.9729 | 0.9729 | 0.0 | 75.42 Neigh | 0.14836 | 0.14836 | 0.14836 | 0.0 | 11.50 Comm | 0.049931 | 0.049931 | 0.049931 | 0.0 | 3.87 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.06 Other | | 0.1179 | | | 9.14 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: 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 = 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 : 1439605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439605 -1585.5783 -1585.5783 -1791.4971 676.35747 -585.25945 -5465.5894 -1585.5783 0 1439700 -1585.5964 -1585.5964 97.292241 183.85872 -76.988667 185.00667 -1585.5964 0 1439800 -1585.5965 -1585.5965 -2.4117095 -8.0995204 -4.3798047 5.2441968 -1585.5965 0 1439900 -1585.5965 -1585.5965 4.4677334 5.2031138 2.0139365 6.1861499 -1585.5965 0 1440000 -1585.5965 -1585.5965 0.16774311 0.13787633 0.26128568 0.10406732 -1585.5965 0 1440100 -1585.5965 -1585.5965 0.012606793 -0.00036671399 0.009271289 0.028915805 -1585.5965 0 1440200 -1585.5965 -1585.5965 8.4713143e-05 -0.00019066734 0.000814886 -0.00037007924 -1585.5965 0 1440300 -1585.5965 -1585.5965 4.1828697e-05 6.1184719e-05 3.1279485e-05 3.3021886e-05 -1585.5965 0 1440400 -1585.5965 -1585.5965 1.4043574e-08 -2.463299e-08 4.6743027e-08 2.0020684e-08 -1585.5965 0 1440474 -1585.5965 -1585.5965 -5.4976047e-08 -3.3406424e-08 -5.9425059e-08 -7.2096657e-08 -1585.5965 0 Loop time of 1.4302 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 = -1585.57833584 -1585.5965192 -1585.5965192 Force two-norm initial, final = 6.61425 1.2653e-10 Force max component initial, final = 6.29921 8.30936e-11 Final line search alpha, max atom move = 1 8.30936e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0727 | 1.0727 | 1.0727 | 0.0 | 75.00 Neigh | 0.17019 | 0.17019 | 0.17019 | 0.0 | 11.90 Comm | 0.055371 | 0.055371 | 0.055371 | 0.0 | 3.87 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.06 Other | | 0.1308 | | | 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: 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 = 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 : 1440474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440474 -1586.1004 -1586.1004 -2317.0623 789.45284 -767.87683 -6972.7629 -1586.1004 0 1440500 -1586.1277 -1586.1277 -34.779406 404.30556 -306.68188 -201.9619 -1586.1277 0 1440600 -1586.1304 -1586.1304 -26.942306 -127.2558 -15.57879 62.007676 -1586.1304 0 1440700 -1586.1307 -1586.1307 6.4834943 8.5960147 3.9255141 6.9289541 -1586.1307 0 1440800 -1586.1307 -1586.1307 -0.41776902 -0.30996497 -0.47591798 -0.4674241 -1586.1307 0 1440900 -1586.1307 -1586.1307 -1.1518001 -2.267159 0.39318865 -1.5814298 -1586.1307 0 1441000 -1586.1307 -1586.1307 -0.0081281402 0.040210311 0.10933731 -0.17393204 -1586.1307 0 1441089 -1586.1307 -1586.1307 0.00034360911 0.00014487605 0.00035741674 0.00052853454 -1586.1307 0 Loop time of 1.11444 on 1 procs for 615 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1586.10038113 -1586.13070086 -1586.13070086 Force two-norm initial, final = 8.43329 8.10831e-07 Force max component initial, final = 8.03449 6.09021e-07 Final line search alpha, max atom move = 1 6.09021e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76202 | 0.76202 | 0.76202 | 0.0 | 68.38 Neigh | 0.21121 | 0.21121 | 0.21121 | 0.0 | 18.95 Comm | 0.045231 | 0.045231 | 0.045231 | 0.0 | 4.06 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.06 Other | | 0.0952 | | | 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: 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 = 204 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441089 -1586.7392 -1586.7392 -2702.8959 1030.1003 -883.43825 -8255.3497 -1586.7392 0 1441100 -1586.7748 -1586.7748 -291.79649 -261.10206 -424.6274 -189.66 -1586.7748 0 1441200 -1586.7827 -1586.7827 -51.826322 -27.932978 -61.4183 -66.127689 -1586.7827 0 1441300 -1586.7828 -1586.7828 -2.3354639 -11.672019 13.593075 -8.927448 -1586.7828 0 1441400 -1586.7828 -1586.7828 -3.912837 -3.931988 -4.5591589 -3.2473642 -1586.7828 0 1441500 -1586.7828 -1586.7828 -1.4338764 -1.265464 -3.8397361 0.80357092 -1586.7828 0 1441600 -1586.7828 -1586.7828 -0.14866141 0.055397072 -0.45192253 -0.049458778 -1586.7828 0 1441700 -1586.7828 -1586.7828 -0.29729871 0.071426613 -0.16441775 -0.79890499 -1586.7828 0 1441800 -1586.7828 -1586.7828 0.22835621 0.586959 0.23380277 -0.13569313 -1586.7828 0 1441900 -1586.7828 -1586.7828 0.071202715 0.078073766 0.067522214 0.068012164 -1586.7828 0 1442000 -1586.7828 -1586.7828 0.042550525 0.065940243 0.10365567 -0.041944339 -1586.7828 0 1442100 -1586.7828 -1586.7828 0.008413516 0.0086707753 0.0089188825 0.0076508902 -1586.7828 0 1442200 -1586.7828 -1586.7828 -0.00012651633 -0.00088572514 -0.00062071622 0.0011268924 -1586.7828 0 1442300 -1586.7828 -1586.7828 3.2785361e-07 5.12111e-07 -1.0932413e-06 1.5646911e-06 -1586.7828 0 1442399 -1586.7828 -1586.7828 -3.2048527e-09 -8.4435512e-10 -1.7656023e-08 8.8858205e-09 -1586.7828 0 Loop time of 2.14372 on 1 procs for 1310 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1586.73917929 -1586.78284211 -1586.78284211 Force two-norm initial, final = 9.99952 4.5685e-11 Force max component initial, final = 9.50968 2.03328e-11 Final line search alpha, max atom move = 1 2.03328e-11 Iterations, force evaluations = 1310 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6499 | 1.6499 | 1.6499 | 0.0 | 76.96 Neigh | 0.20617 | 0.20617 | 0.20617 | 0.0 | 9.62 Comm | 0.082086 | 0.082086 | 0.082086 | 0.0 | 3.83 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.0013571 | 0.0013571 | 0.0013571 | 0.0 | 0.06 Other | | 0.204 | | | 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: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 194 Dangerous builds = 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 : 1442399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442399 -1587.4785 -1587.4785 -3087.8278 1125.989 -1055.3756 -9334.0968 -1587.4785 0 1442400 -1587.4811 -1587.4811 1476.462 2491.9524 1689.8388 247.59476 -1587.4811 0 1442500 -1587.5347 -1587.5347 13.895032 -3.0392457 16.674532 28.049808 -1587.5347 0 1442600 -1587.5352 -1587.5352 2.8194552 4.5035943 38.036468 -34.081697 -1587.5352 0 1442700 -1587.5352 -1587.5352 -5.340617 11.956 -1.360179 -26.617672 -1587.5352 0 1442800 -1587.5352 -1587.5352 -3.3369445 -4.6521729 -5.6652004 0.30653997 -1587.5352 0 1442900 -1587.5352 -1587.5352 -0.075423645 0.10428474 -0.29388478 -0.036670886 -1587.5352 0 1443000 -1587.5352 -1587.5352 -0.026535176 -0.022503989 3.4063157e-05 -0.057135601 -1587.5352 0 1443100 -1587.5352 -1587.5352 -0.0055338489 -0.016338435 -0.0056971943 0.0054340826 -1587.5352 0 1443200 -1587.5352 -1587.5352 -6.4752263e-06 -4.6651094e-06 -8.1991153e-06 -6.5614542e-06 -1587.5352 0 1443300 -1587.5352 -1587.5352 1.4437351e-07 1.2507326e-07 2.8740503e-07 2.0642234e-08 -1587.5352 0 1443323 -1587.5352 -1587.5352 4.6512335e-09 1.4837939e-08 1.0567201e-08 -1.145144e-08 -1587.5352 0 Loop time of 1.55594 on 1 procs for 924 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1587.47847227 -1587.53521931 -1587.53521931 Force two-norm initial, final = 11.3083 4.39984e-11 Force max component initial, final = 10.7488 1.70789e-11 Final line search alpha, max atom move = 1 1.70789e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1466 | 1.1466 | 1.1466 | 0.0 | 73.69 Neigh | 0.20371 | 0.20371 | 0.20371 | 0.0 | 13.09 Comm | 0.061544 | 0.061544 | 0.061544 | 0.0 | 3.96 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.02 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.07 Other | | 0.1428 | | | 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: 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 = 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 : 1443323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443323 -1588.2868 -1588.2868 -3377.9405 1143.2836 -1246.6804 -10030.425 -1588.2868 0 1443400 -1588.3508 -1588.3508 -874.38607 -1477.2804 -201.68303 -944.19479 -1588.3508 0 1443500 -1588.3525 -1588.3525 -10.183298 -70.106502 -0.51931954 40.075927 -1588.3525 0 1443600 -1588.3525 -1588.3525 -5.2611949 -1.9993774 -10.143447 -3.6407598 -1588.3525 0 1443700 -1588.3526 -1588.3526 -0.74985849 -0.46003394 0.62333409 -2.4128756 -1588.3526 0 1443800 -1588.3526 -1588.3526 -0.15437888 -0.42384431 0.075601375 -0.1148937 -1588.3526 0 1443900 -1588.3526 -1588.3526 -0.092386114 -0.062897411 -0.015753042 -0.19850789 -1588.3526 0 1444000 -1588.3526 -1588.3526 -0.034048361 0.0090151897 -0.066199563 -0.044960709 -1588.3526 0 1444100 -1588.3526 -1588.3526 0.13231188 0.39618265 0.052044253 -0.051291251 -1588.3526 0 1444200 -1588.3526 -1588.3526 -0.0010557422 -0.0016551107 -0.00097729507 -0.00053482083 -1588.3526 0 1444300 -1588.3526 -1588.3526 -4.7189843e-06 7.8050953e-05 -3.8679045e-05 -5.3528861e-05 -1588.3526 0 1444400 -1588.3526 -1588.3526 3.3673578e-05 3.0656443e-05 3.5058828e-05 3.5305464e-05 -1588.3526 0 1444496 -1588.3526 -1588.3526 -1.0278827e-07 2.3289937e-08 -1.0246596e-07 -2.2918879e-07 -1588.3526 0 Loop time of 2.1598 on 1 procs for 1173 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 = -1588.28679103 -1588.35255422 -1588.35255422 Force two-norm initial, final = 12.1528 2.90839e-10 Force max component initial, final = 11.5464 2.6384e-10 Final line search alpha, max atom move = 1 2.6384e-10 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6269 | 1.6269 | 1.6269 | 0.0 | 75.32 Neigh | 0.22669 | 0.22669 | 0.22669 | 0.0 | 10.50 Comm | 0.089448 | 0.089448 | 0.089448 | 0.0 | 4.14 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.01 Modify | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.06 Other | | 0.2152 | | | 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: 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 = 206 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444496 -1589.1042 -1589.1042 -3282.4625 1205.7484 -1298.5099 -9754.6261 -1589.1042 0 1444500 -1589.14 -1589.14 337.53648 1703.6887 7388.4719 -8079.5512 -1589.14 0 1444600 -1589.1678 -1589.1678 -18.962857 -100.06017 76.937188 -33.765595 -1589.1678 0 1444700 -1589.1682 -1589.1682 15.824441 -3.3607863 37.417725 13.416384 -1589.1682 0 1444800 -1589.1682 -1589.1682 -2.431751 2.9966364 -5.7486513 -4.543238 -1589.1682 0 1444900 -1589.1682 -1589.1682 0.43553783 1.1448753 -0.060760552 0.2224987 -1589.1682 0 1445000 -1589.1682 -1589.1682 0.035279831 0.011457593 -0.1424213 0.2368032 -1589.1682 0 1445100 -1589.1682 -1589.1682 0.007947125 0.024418464 0.010872075 -0.011449164 -1589.1682 0 1445200 -1589.1682 -1589.1682 4.6639134e-06 0.00043857566 -0.00054457516 0.00011999124 -1589.1682 0 1445300 -1589.1682 -1589.1682 1.2711556e-08 5.7335739e-08 -1.1145634e-06 1.0953623e-06 -1589.1682 0 1445358 -1589.1682 -1589.1682 7.6992274e-09 4.1873773e-09 2.2412519e-08 -3.5022138e-09 -1589.1682 0 Loop time of 1.54001 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.10418285 -1589.16824916 -1589.16824916 Force two-norm initial, final = 11.8564 4.67178e-11 Force max component initial, final = 11.2244 2.5782e-11 Final line search alpha, max atom move = 1 2.5782e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0917 | 1.0917 | 1.0917 | 0.0 | 70.89 Neigh | 0.245 | 0.245 | 0.245 | 0.0 | 15.91 Comm | 0.062425 | 0.062425 | 0.062425 | 0.0 | 4.05 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.06 Other | | 0.1398 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 222 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445358 -1589.8294 -1589.8294 -2931.8672 1101.928 -1324.2242 -8573.3054 -1589.8294 0 1445400 -1589.8754 -1589.8754 -145.88497 298.17072 -1088.5291 352.70342 -1589.8754 0 1445500 -1589.878 -1589.878 115.38783 23.44819 -73.509687 396.22497 -1589.878 0 1445600 -1589.8782 -1589.8782 41.015156 30.862218 49.971652 42.211599 -1589.8782 0 1445700 -1589.8782 -1589.8782 -0.4574498 -0.81371966 0.95139248 -1.5100222 -1589.8782 0 1445800 -1589.8782 -1589.8782 4.8385252 4.728503 1.6358007 8.151272 -1589.8782 0 1445900 -1589.8782 -1589.8782 -0.012736354 0.68845578 -0.75025361 0.023588765 -1589.8782 0 1446000 -1589.8782 -1589.8782 -0.033486856 0.094140812 -0.036290782 -0.1583106 -1589.8782 0 1446100 -1589.8782 -1589.8782 -0.030370933 -0.016128074 6.0345177e-06 -0.074990758 -1589.8782 0 1446200 -1589.8782 -1589.8782 0.0034011247 0.0063470282 0.0070498261 -0.0031934803 -1589.8782 0 1446300 -1589.8782 -1589.8782 0.00091451803 0.00082816242 0.0017951293 0.00012026241 -1589.8782 0 1446400 -1589.8782 -1589.8782 0.00015815109 7.2001293e-05 0.00030717883 9.5273129e-05 -1589.8782 0 1446500 -1589.8782 -1589.8782 -4.5388961e-07 -8.5278466e-07 -1.911985e-07 -3.1768567e-07 -1589.8782 0 1446600 -1589.8782 -1589.8782 -4.0102882e-08 -1.4387605e-07 2.8548548e-08 -4.981144e-09 -1589.8782 0 1446629 -1589.8782 -1589.8782 -4.3984485e-09 4.4335584e-08 -5.2171511e-08 -5.3594184e-09 -1589.8782 0 Loop time of 2.11875 on 1 procs for 1271 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.82937615 -1589.87819115 -1589.87819115 Force two-norm initial, final = 10.4496 8.14544e-11 Force max component initial, final = 9.86143 5.99963e-11 Final line search alpha, max atom move = 1 5.99963e-11 Iterations, force evaluations = 1271 2542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5729 | 1.5729 | 1.5729 | 0.0 | 74.24 Neigh | 0.26897 | 0.26897 | 0.26897 | 0.0 | 12.69 Comm | 0.08284 | 0.08284 | 0.08284 | 0.0 | 3.91 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.02 Modify | 0.0013096 | 0.0013096 | 0.0013096 | 0.0 | 0.06 Other | | 0.1924 | | | 9.08 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 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 : 1446629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446629 -1590.3261 -1590.3261 -1930.8282 1018.2511 -1149.1244 -5661.6114 -1590.3261 0 1446700 -1590.3471 -1590.3471 -14.787771 -4.2384217 9.4123397 -49.53723 -1590.3471 0 1446800 -1590.3477 -1590.3477 -1.070918 0.0086672845 0.023563887 -3.2449853 -1590.3477 0 1446900 -1590.3477 -1590.3477 -10.571167 -12.817894 -13.755646 -5.1399595 -1590.3477 0 1447000 -1590.3477 -1590.3477 -0.38534099 -1.0319412 -0.096131246 -0.027950487 -1590.3477 0 1447100 -1590.3477 -1590.3477 0.22878906 0.34700425 0.318022 0.021340944 -1590.3477 0 1447200 -1590.3477 -1590.3477 -0.076811396 -0.16123191 0.016858732 -0.086061008 -1590.3477 0 1447300 -1590.3477 -1590.3477 0.10570222 0.0014848657 0.1105846 0.2050372 -1590.3477 0 1447400 -1590.3477 -1590.3477 0.00079271421 0.00057029836 0.00074750493 0.0010603393 -1590.3477 0 1447500 -1590.3477 -1590.3477 1.0116577e-05 9.0065243e-06 8.2626243e-06 1.3080582e-05 -1590.3477 0 1447518 -1590.3477 -1590.3477 3.1780431e-06 3.4206436e-06 4.1577043e-06 1.9557815e-06 -1590.3477 0 Loop time of 1.53565 on 1 procs for 889 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.32613788 -1590.34770446 -1590.34770446 Force two-norm initial, final = 7.01146 1.02201e-08 Force max component initial, final = 6.51017 4.7803e-09 Final line search alpha, max atom move = 1 4.7803e-09 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1319 | 1.1319 | 1.1319 | 0.0 | 73.71 Neigh | 0.20127 | 0.20127 | 0.20127 | 0.0 | 13.11 Comm | 0.059762 | 0.059762 | 0.059762 | 0.0 | 3.89 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.06 Other | | 0.1416 | | | 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: 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 = 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 : 1447518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447518 -1590.4504 -1590.4504 -388.73352 860.64636 -748.57957 -1278.2673 -1590.4504 0 1447600 -1590.4516 -1590.4516 9.3241001 -5.5322064 30.095553 3.4089537 -1590.4516 0 1447700 -1590.4516 -1590.4516 -3.6898217 -3.8460942 -0.46371437 -6.7596565 -1590.4516 0 1447800 -1590.4516 -1590.4516 4.9431184 0.66773461 6.3910988 7.7705217 -1590.4516 0 1447838 -1590.4516 -1590.4516 0.1606243 0.31745918 0.030055601 0.13435811 -1590.4516 0 Loop time of 0.563594 on 1 procs for 320 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.45039939 -1590.45158001 -1590.45158001 Force two-norm initial, final = 2.02029 0.000593531 Force max component initial, final = 1.46956 0.000364924 Final line search alpha, max atom move = 1 0.000364924 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37996 | 0.37996 | 0.37996 | 0.0 | 67.42 Neigh | 0.11418 | 0.11418 | 0.11418 | 0.0 | 20.26 Comm | 0.023379 | 0.023379 | 0.023379 | 0.0 | 4.15 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.05 Other | | 0.04568 | | | 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: 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 = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447838 -1590.1318 -1590.1318 1374.62 500.7316 -291.14736 3914.2757 -1590.1318 0 1447900 -1590.1409 -1590.1409 -187.01811 -472.39859 16.608693 -105.26443 -1590.1409 0 1448000 -1590.1411 -1590.1411 -26.260242 -42.143622 -11.895369 -24.741736 -1590.1411 0 1448100 -1590.1412 -1590.1412 -0.81120091 -6.7588622 5.6926245 -1.367365 -1590.1412 0 1448200 -1590.1412 -1590.1412 0.27779313 0.27318279 -1.0315992 1.5917958 -1590.1412 0 1448300 -1590.1412 -1590.1412 1.4797749 0.59576145 2.1394789 1.7040842 -1590.1412 0 1448400 -1590.1412 -1590.1412 -0.0096338832 0.18320475 0.32902797 -0.54113436 -1590.1412 0 1448500 -1590.1412 -1590.1412 0.013538907 0.037644913 0.00064018423 0.0023316226 -1590.1412 0 1448600 -1590.1412 -1590.1412 4.487576e-05 0.00012049803 0.00012984326 -0.00011571401 -1590.1412 0 1448700 -1590.1412 -1590.1412 6.3832223e-06 1.1293992e-06 1.2817685e-05 5.2025826e-06 -1590.1412 0 1448800 -1590.1412 -1590.1412 6.0141691e-08 5.7118812e-08 2.5416074e-08 9.7890186e-08 -1590.1412 0 1448809 -1590.1412 -1590.1412 7.1526624e-08 9.9640263e-08 3.5813053e-08 7.9126557e-08 -1590.1412 0 Loop time of 1.63471 on 1 procs for 971 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.1317751 -1590.14115817 -1590.14115817 Force two-norm initial, final = 4.73942 1.71366e-10 Force max component initial, final = 4.49986 1.14564e-10 Final line search alpha, max atom move = 1 1.14564e-10 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.264 | 1.264 | 1.264 | 0.0 | 77.32 Neigh | 0.1469 | 0.1469 | 0.1469 | 0.0 | 8.99 Comm | 0.062273 | 0.062273 | 0.062273 | 0.0 | 3.81 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.02 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.07 Other | | 0.1602 | | | 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: 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 = 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 : 1448809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448809 -1589.4329 -1589.4329 3053.644 146.26883 193.37383 8821.2893 -1589.4329 0 1448900 -1589.4774 -1589.4774 -66.650379 -269.30058 465.76859 -396.41915 -1589.4774 0 1449000 -1589.478 -1589.478 -48.360709 -49.188824 -54.726141 -41.167162 -1589.478 0 1449100 -1589.478 -1589.478 -14.200239 -8.4065387 -20.224542 -13.969635 -1589.478 0 1449200 -1589.478 -1589.478 -0.18902755 -0.018781698 -0.035759234 -0.51254173 -1589.478 0 1449300 -1589.478 -1589.478 0.22893691 0.14571141 0.30718024 0.23391908 -1589.478 0 1449400 -1589.478 -1589.478 0.11615666 -0.043291896 0.18079268 0.2109692 -1589.478 0 1449500 -1589.478 -1589.478 0.13276093 0.21192391 0.2369655 -0.05060663 -1589.478 0 1449600 -1589.478 -1589.478 0.17164359 0.14716312 0.095889144 0.27187851 -1589.478 0 1449700 -1589.478 -1589.478 -0.0042983926 -0.0056068208 -0.0068271842 -0.00046117284 -1589.478 0 1449800 -1589.478 -1589.478 0.00056583446 6.2388437e-05 0.0048884001 -0.0032532851 -1589.478 0 1449900 -1589.478 -1589.478 -3.4581807e-06 -5.3274133e-05 7.6395647e-06 3.5260026e-05 -1589.478 0 1450000 -1589.478 -1589.478 2.301314e-07 -1.2676153e-08 3.7548743e-07 3.2758293e-07 -1589.478 0 1450027 -1589.478 -1589.478 -7.8972876e-09 -1.7690875e-09 -8.2589694e-09 -1.3663806e-08 -1589.478 0 Loop time of 1.93356 on 1 procs for 1218 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.43286429 -1589.47797838 -1589.47797838 Force two-norm initial, final = 10.576 3.54652e-11 Force max component initial, final = 10.1423 1.5709e-11 Final line search alpha, max atom move = 1 1.5709e-11 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4554 | 1.4554 | 1.4554 | 0.0 | 75.27 Neigh | 0.22759 | 0.22759 | 0.22759 | 0.0 | 11.77 Comm | 0.074548 | 0.074548 | 0.074548 | 0.0 | 3.86 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0011954 | 0.0011954 | 0.0011954 | 0.0 | 0.06 Other | | 0.1745 | | | 9.02 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: 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 = 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 : 1450027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450027 -1588.5121 -1588.5121 4145.2294 -386.7477 536.11823 12286.318 -1588.5121 0 1450100 -1588.594 -1588.594 -141.87134 -336.69474 -48.668097 -40.251166 -1588.594 0 1450200 -1588.595 -1588.595 -308.22913 -109.42893 -315.104 -500.15445 -1588.595 0 1450300 -1588.5951 -1588.5951 -7.304204 -15.541542 -19.698937 13.327867 -1588.5951 0 1450400 -1588.5951 -1588.5951 1.9616992 1.267715 -1.7185444 6.3359269 -1588.5951 0 1450500 -1588.5951 -1588.5951 -2.7086867 2.1132364 -6.3658939 -3.8734025 -1588.5951 0 1450600 -1588.5951 -1588.5951 -0.42189138 -0.30704214 -0.38967795 -0.56895404 -1588.5951 0 1450700 -1588.5951 -1588.5951 -0.11498738 -0.096442203 -0.14271038 -0.10580955 -1588.5951 0 1450800 -1588.5951 -1588.5951 0.074231778 -0.023635288 -0.078625826 0.32495645 -1588.5951 0 Loop time of 1.26765 on 1 procs for 773 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1588.51205486 -1588.59510506 -1588.59510506 Force two-norm initial, final = 14.7356 0.000387427 Force max component initial, final = 14.1304 0.000373699 Final line search alpha, max atom move = 1 0.000373699 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90796 | 0.90796 | 0.90796 | 0.0 | 71.63 Neigh | 0.19955 | 0.19955 | 0.19955 | 0.0 | 15.74 Comm | 0.050734 | 0.050734 | 0.050734 | 0.0 | 4.00 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.06 Other | | 0.1085 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1450800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450800 -1587.524 -1587.524 4683.9691 -588.5047 727.64856 13912.763 -1587.524 0 1450900 -1587.6268 -1587.6268 88.150647 140.72591 23.616685 100.10934 -1587.6268 0 1451000 -1587.6272 -1587.6272 0.26424358 -1.8418748 -1.1273074 3.7619129 -1587.6272 0 1451100 -1587.6272 -1587.6272 6.2860586 0.93742033 21.111559 -3.1908035 -1587.6272 0 1451200 -1587.6272 -1587.6272 -4.0847231 -1.4657233 -6.5168748 -4.2715712 -1587.6272 0 1451300 -1587.6272 -1587.6272 -0.20134205 0.18326153 0.92195983 -1.7092475 -1587.6272 0 1451400 -1587.6272 -1587.6272 0.11677951 0.035614971 -0.17849089 0.49321444 -1587.6272 0 1451500 -1587.6272 -1587.6272 0.045201673 -0.05532623 -0.0057052194 0.19663647 -1587.6272 0 1451600 -1587.6272 -1587.6272 -0.00034045941 0.0062740895 -0.008310233 0.0010147653 -1587.6272 0 1451700 -1587.6272 -1587.6272 2.2730763e-06 1.5338657e-05 -7.8630791e-06 -6.5634853e-07 -1587.6272 0 1451800 -1587.6272 -1587.6272 1.7074172e-07 1.9701101e-07 2.3627872e-07 7.8935436e-08 -1587.6272 0 1451860 -1587.6272 -1587.6272 -7.9889701e-09 -1.6549644e-08 6.0529302e-09 -1.3470197e-08 -1587.6272 0 Loop time of 1.68808 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1587.52403032 -1587.6272131 -1587.6272131 Force two-norm initial, final = 16.6916 3.73275e-11 Force max component initial, final = 16.0073 1.90523e-11 Final line search alpha, max atom move = 1 1.90523e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2589 | 1.2589 | 1.2589 | 0.0 | 74.57 Neigh | 0.21027 | 0.21027 | 0.21027 | 0.0 | 12.46 Comm | 0.065587 | 0.065587 | 0.065587 | 0.0 | 3.89 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.06 Other | | 0.1521 | | | 9.01 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: 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 = 205 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 : 1451860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451860 -1586.5714 -1586.5714 4623.0433 -876.39224 771.76048 13973.762 -1586.5714 0 1451900 -1586.67 -1586.67 -594.37702 -280.9244 408.14723 -1910.3539 -1586.67 0 1452000 -1586.6738 -1586.6738 -22.031091 -50.352324 -6.6260152 -9.1149354 -1586.6738 0 1452100 -1586.674 -1586.674 -14.982871 2.0147493 -32.700225 -14.263137 -1586.674 0 1452200 -1586.674 -1586.674 1.9925946 -0.42768712 4.429018 1.976453 -1586.674 0 1452300 -1586.674 -1586.674 0.30658485 2.7729905 0.37539898 -2.2286349 -1586.674 0 1452400 -1586.674 -1586.674 -0.31785441 -0.20812966 -0.54309567 -0.20233789 -1586.674 0 1452500 -1586.674 -1586.674 -0.17254223 -0.26583773 -0.12216936 -0.1296196 -1586.674 0 1452600 -1586.674 -1586.674 0.0055102165 -0.01248246 0.017768504 0.011244605 -1586.674 0 1452700 -1586.674 -1586.674 0.00085242691 0.0015253241 0.00030265498 0.00072930164 -1586.674 0 1452800 -1586.674 -1586.674 2.2007297e-06 5.2796232e-06 -1.2329602e-05 1.3652168e-05 -1586.674 0 1452888 -1586.674 -1586.674 -3.7697214e-08 3.0660617e-07 2.8167775e-07 -7.0137556e-07 -1586.674 0 Loop time of 1.71035 on 1 procs for 1028 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 = -1586.57141337 -1586.67396557 -1586.67396557 Force two-norm initial, final = 16.7795 1.14717e-09 Force max component initial, final = 16.0849 8.07296e-10 Final line search alpha, max atom move = 1 8.07296e-10 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.274 | 1.274 | 1.274 | 0.0 | 74.49 Neigh | 0.21135 | 0.21135 | 0.21135 | 0.0 | 12.36 Comm | 0.067345 | 0.067345 | 0.067345 | 0.0 | 3.94 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0010633 | 0.0010633 | 0.0010633 | 0.0 | 0.06 Other | | 0.1563 | | | 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: 59575 ave 59575 max 59575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59575 Ave neighs/atom = 513.578 Neighbor list builds = 203 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452888 -1587.1009 -1587.1009 -1897.2565 -411.82969 461.4039 -5741.3437 -1587.1009 0 1452900 -1587.1174 -1587.1174 1.442441 -599.16757 794.31033 -190.81543 -1587.1174 0 1453000 -1587.1211 -1587.1211 -33.570513 2.7941862 -58.468769 -45.036957 -1587.1211 0 1453100 -1587.1215 -1587.1215 0.23671095 3.6215499 -4.5587545 1.6473374 -1587.1215 0 1453200 -1587.1215 -1587.1215 -4.9245893 -4.0412677 -6.5862139 -4.1462864 -1587.1215 0 1453300 -1587.1215 -1587.1215 -0.63993591 -0.85394686 0.052646773 -1.1185076 -1587.1215 0 1453400 -1587.1215 -1587.1215 -0.35238861 0.38115351 -0.12437552 -1.3139438 -1587.1215 0 1453500 -1587.1215 -1587.1215 1.0651913 0.5974118 0.88141201 1.71675 -1587.1215 0 1453598 -1587.1215 -1587.1215 0.043342531 0.32088764 -0.40458533 0.21372528 -1587.1215 0 Loop time of 1.14994 on 1 procs for 710 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 = -1587.10087861 -1587.12151357 -1587.12151357 Force two-norm initial, final = 6.90637 0.00064931 Force max component initial, final = 6.61183 0.000465809 Final line search alpha, max atom move = 1 0.000465809 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84054 | 0.84054 | 0.84054 | 0.0 | 73.09 Neigh | 0.16339 | 0.16339 | 0.16339 | 0.0 | 14.21 Comm | 0.045859 | 0.045859 | 0.045859 | 0.0 | 3.99 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.05 Other | | 0.09936 | | | 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: 59599 ave 59599 max 59599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59599 Ave neighs/atom = 513.784 Neighbor list builds = 171 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 : 1453598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453598 -1586.1693 -1586.1693 4218.1554 -1104.9178 947.01692 12812.367 -1586.1693 0 1453600 -1586.1752 -1586.1752 379.40503 1705.133 1400.2585 -1967.1764 -1586.1752 0 1453700 -1586.2552 -1586.2552 -133.65627 -81.967169 -131.70457 -187.29707 -1586.2552 0 1453800 -1586.2555 -1586.2555 2.6182873 -0.099320738 12.101248 -4.1470658 -1586.2555 0 1453900 -1586.2555 -1586.2555 3.0115556 -6.496747 4.8414327 10.689981 -1586.2555 0 1454000 -1586.2555 -1586.2555 -0.54066969 1.8400448 1.4115905 -4.8736444 -1586.2555 0 1454100 -1586.2555 -1586.2555 -0.92607567 -0.13836983 -1.0796733 -1.5601839 -1586.2555 0 1454200 -1586.2555 -1586.2555 -0.4602931 -0.67260685 0.97191255 -1.680185 -1586.2555 0 1454300 -1586.2555 -1586.2555 0.61462598 0.69076551 0.54946217 0.60365027 -1586.2555 0 1454400 -1586.2555 -1586.2555 0.39644823 1.8335071 2.6887532 -3.3329156 -1586.2555 0 1454500 -1586.2555 -1586.2555 -0.26309521 -0.16830601 0.28160618 -0.9025858 -1586.2555 0 1454600 -1586.2555 -1586.2555 0.33611011 0.4034289 0.28467251 0.32022893 -1586.2555 0 1454700 -1586.2555 -1586.2555 -0.06509874 -0.10574483 -0.051234627 -0.038316763 -1586.2555 0 1454800 -1586.2555 -1586.2555 -0.022426223 -0.010604569 -0.032827527 -0.023846573 -1586.2555 0 1454900 -1586.2555 -1586.2555 -0.01393288 0.013213465 -0.0039320798 -0.051080025 -1586.2555 0 1455000 -1586.2555 -1586.2555 -0.023514691 -0.0090489733 -0.026489282 -0.035005818 -1586.2555 0 1455100 -1586.2555 -1586.2555 -2.8641828e-05 -1.7530839e-05 -4.4744141e-05 -2.3650503e-05 -1586.2555 0 1455200 -1586.2555 -1586.2555 -3.6509986e-07 -4.6142861e-08 -4.9892651e-07 -5.5023022e-07 -1586.2555 0 1455241 -1586.2555 -1586.2555 -1.2108266e-08 5.763653e-09 -4.2078353e-08 -1.0099455e-11 -1586.2555 0 Loop time of 2.48775 on 1 procs for 1643 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 = -1586.16930286 -1586.25547057 -1586.25547057 Force two-norm initial, final = 15.4177 6.41157e-11 Force max component initial, final = 14.7517 4.84661e-11 Final line search alpha, max atom move = 1 4.84661e-11 Iterations, force evaluations = 1643 3286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9472 | 1.9472 | 1.9472 | 0.0 | 78.27 Neigh | 0.21804 | 0.21804 | 0.21804 | 0.0 | 8.76 Comm | 0.093216 | 0.093216 | 0.093216 | 0.0 | 3.75 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.01 Modify | 0.0015144 | 0.0015144 | 0.0015144 | 0.0 | 0.06 Other | | 0.2274 | | | 9.14 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: 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 = 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 : 1455241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455241 -1585.4199 -1585.4199 3706.3546 -1104.5488 815.04438 11408.568 -1585.4199 0 1455300 -1585.4862 -1585.4862 95.657611 -61.439648 12.224083 336.1884 -1585.4862 0 1455400 -1585.4884 -1585.4884 59.275761 46.230037 -66.283393 197.88064 -1585.4884 0 1455500 -1585.4885 -1585.4885 2.1182761 1.4783779 1.6973108 3.1791396 -1585.4885 0 1455600 -1585.4885 -1585.4885 2.513083 4.8795071 -0.15129989 2.8110418 -1585.4885 0 1455700 -1585.4885 -1585.4885 -0.0032432499 0.033668036 0.090706584 -0.13410437 -1585.4885 0 1455800 -1585.4885 -1585.4885 0.020478031 -0.010411102 -0.030814867 0.10266006 -1585.4885 0 1455900 -1585.4885 -1585.4885 -0.120452 -0.10638208 -0.14984097 -0.10513295 -1585.4885 0 1456000 -1585.4885 -1585.4885 0.021853076 0.00050812408 0.028332523 0.036718582 -1585.4885 0 1456100 -1585.4885 -1585.4885 -0.00078861943 -0.0044524784 0.0025320707 -0.00044545063 -1585.4885 0 1456200 -1585.4885 -1585.4885 0.00018097739 0.00033187646 0.0014721298 -0.0012610741 -1585.4885 0 1456300 -1585.4885 -1585.4885 -6.3185145e-06 -0.00021534143 -8.1645972e-05 0.00027803186 -1585.4885 0 1456352 -1585.4885 -1585.4885 -6.1592495e-06 -1.2959815e-05 2.4765573e-06 -7.9944906e-06 -1585.4885 0 Loop time of 1.80063 on 1 procs for 1111 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 = -1585.41988321 -1585.48851947 -1585.48851947 Force two-norm initial, final = 13.7403 1.7873e-08 Force max component initial, final = 13.1412 1.49351e-08 Final line search alpha, max atom move = 1 1.49351e-08 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3391 | 1.3391 | 1.3391 | 0.0 | 74.37 Neigh | 0.23102 | 0.23102 | 0.23102 | 0.0 | 12.83 Comm | 0.069843 | 0.069843 | 0.069843 | 0.0 | 3.88 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.06 Other | | 0.1594 | | | 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: 59519 ave 59519 max 59519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59519 Ave neighs/atom = 513.095 Neighbor list builds = 234 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 : 1456352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456352 -1584.7884 -1584.7884 3192.4053 -923.54455 698.30641 9802.4541 -1584.7884 0 1456400 -1584.8364 -1584.8364 702.74298 771.90999 855.66874 480.6502 -1584.8364 0 1456500 -1584.8389 -1584.8389 -120.76717 -66.077569 -169.16218 -127.06175 -1584.8389 0 1456600 -1584.839 -1584.839 3.5451861 0.50555108 6.4614389 3.6685684 -1584.839 0 1456700 -1584.839 -1584.839 -1.0676696 2.9345377 -5.0280159 -1.1095306 -1584.839 0 1456800 -1584.839 -1584.839 -1.2099214 -2.8585751 0.32327823 -1.0944673 -1584.839 0 1456900 -1584.839 -1584.839 0.17486634 -0.66484677 0.64895221 0.54049358 -1584.839 0 1457000 -1584.839 -1584.839 0.012772418 -0.096838455 -0.01209102 0.14724673 -1584.839 0 1457100 -1584.839 -1584.839 -0.048519559 -0.034236571 -0.057496405 -0.053825701 -1584.839 0 1457200 -1584.839 -1584.839 -0.037814914 -0.01510919 -0.058343269 -0.039992282 -1584.839 0 1457300 -1584.839 -1584.839 -0.0026868613 -0.0015075952 -0.00065627201 -0.0058967167 -1584.839 0 1457400 -1584.839 -1584.839 -0.0098888324 -0.018206047 -0.039028067 0.027567617 -1584.839 0 1457427 -1584.839 -1584.839 0.03114857 -0.0011095441 0.013371853 0.081183402 -1584.839 0 Loop time of 1.73697 on 1 procs for 1075 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 = -1584.78843643 -1584.83897169 -1584.83897169 Force two-norm initial, final = 11.7948 9.49473e-05 Force max component initial, final = 11.2957 9.35489e-05 Final line search alpha, max atom move = 1 9.35489e-05 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3012 | 1.3012 | 1.3012 | 0.0 | 74.91 Neigh | 0.21006 | 0.21006 | 0.21006 | 0.0 | 12.09 Comm | 0.06792 | 0.06792 | 0.06792 | 0.0 | 3.91 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.06 Other | | 0.1564 | | | 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: 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 = 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 : 1457427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457427 -1584.2801 -1584.2801 2579.1168 -813.74413 551.75485 7999.3398 -1584.2801 0 1457500 -1584.3133 -1584.3133 69.739687 117.77407 23.217412 68.227576 -1584.3133 0 1457600 -1584.3138 -1584.3138 -54.812277 -86.695348 -21.173897 -56.567586 -1584.3138 0 1457700 -1584.3138 -1584.3138 7.2547496 -7.1577048 11.046505 17.875449 -1584.3138 0 1457800 -1584.3138 -1584.3138 0.22640389 -2.1583164 1.3741708 1.4633573 -1584.3138 0 1457900 -1584.3138 -1584.3138 0.13867591 0.16800062 -0.011781868 0.25980898 -1584.3138 0 1458000 -1584.3138 -1584.3138 0.10402928 0.022266785 0.21316023 0.076660832 -1584.3138 0 1458100 -1584.3138 -1584.3138 0.014310459 0.029107164 0.0061211879 0.007703026 -1584.3138 0 1458200 -1584.3138 -1584.3138 0.0016357026 0.0038448264 -0.00016711161 0.0012293928 -1584.3138 0 1458300 -1584.3138 -1584.3138 4.5809773e-06 3.4553447e-05 7.6615871e-05 -9.7426385e-05 -1584.3138 0 1458400 -1584.3138 -1584.3138 -1.4324547e-07 -9.2005058e-07 2.0823265e-06 -1.5920123e-06 -1584.3138 0 1458500 -1584.3138 -1584.3138 -1.0669666e-08 2.0175091e-08 -1.9173796e-08 -3.3010293e-08 -1584.3138 0 1458516 -1584.3138 -1584.3138 5.7172775e-08 -3.1379869e-08 1.0046438e-07 1.0243382e-07 -1584.3138 0 Loop time of 1.70273 on 1 procs for 1089 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 = -1584.28012459 -1584.31377219 -1584.31377219 Force two-norm initial, final = 9.62441 1.73056e-10 Force max component initial, final = 9.22117 1.18079e-10 Final line search alpha, max atom move = 1 1.18079e-10 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3203 | 1.3203 | 1.3203 | 0.0 | 77.54 Neigh | 0.16234 | 0.16234 | 0.16234 | 0.0 | 9.53 Comm | 0.064525 | 0.064525 | 0.064525 | 0.0 | 3.79 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.06 Other | | 0.1542 | | | 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: 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 = 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 : 1458516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458516 -1583.8943 -1583.8943 1925.5695 -669.99997 402.59034 6044.1182 -1583.8943 0 1458600 -1583.9137 -1583.9137 -79.107488 -116.70986 -90.555274 -30.057335 -1583.9137 0 1458700 -1583.9139 -1583.9139 -2.5614097 4.1824203 -15.264643 3.3979936 -1583.9139 0 1458800 -1583.9139 -1583.9139 2.5789772 1.761542 2.8027824 3.172607 -1583.9139 0 1458900 -1583.9139 -1583.9139 0.55478635 0.49337903 0.66910818 0.50187184 -1583.9139 0 1459000 -1583.9139 -1583.9139 0.01349389 0.020163599 0.01712869 0.0031893807 -1583.9139 0 1459091 -1583.9139 -1583.9139 -6.2261925e-05 -0.00010444423 -0.00017493693 9.2595382e-05 -1583.9139 0 Loop time of 0.996037 on 1 procs for 575 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 = -1583.89425011 -1583.91388162 -1583.91388162 Force two-norm initial, final = 7.27887 5.80883e-07 Force max component initial, final = 6.96936 2.01758e-07 Final line search alpha, max atom move = 1 2.01758e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68913 | 0.68913 | 0.68913 | 0.0 | 69.19 Neigh | 0.18208 | 0.18208 | 0.18208 | 0.0 | 18.28 Comm | 0.040918 | 0.040918 | 0.040918 | 0.0 | 4.11 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.06 Other | | 0.08322 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 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 : 1459091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459091 -1583.6285 -1583.6285 1293.6955 -534.17814 275.40499 4139.8595 -1583.6285 0 1459100 -1583.6352 -1583.6352 -354.62948 1358.1564 -3137.1971 715.15228 -1583.6352 0 1459200 -1583.6378 -1583.6378 -8.6848826 24.154817 -81.023753 30.814288 -1583.6378 0 1459300 -1583.6379 -1583.6379 0.78046311 -2.836324 0.44287599 4.7348373 -1583.6379 0 1459400 -1583.6379 -1583.6379 -2.4679666 -2.2043118 -1.9614605 -3.2381274 -1583.6379 0 1459500 -1583.6379 -1583.6379 -1.3465244 -2.0261686 -0.72279418 -1.2906103 -1583.6379 0 1459524 -1583.6379 -1583.6379 -0.08001909 -0.36764928 0.069485126 0.058106882 -1583.6379 0 Loop time of 0.816991 on 1 procs for 433 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 = -1583.62847187 -1583.63785415 -1583.63785415 Force two-norm initial, final = 4.99566 0.000443191 Force max component initial, final = 4.77468 0.000424101 Final line search alpha, max atom move = 1 0.000424101 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53269 | 0.53269 | 0.53269 | 0.0 | 65.20 Neigh | 0.18413 | 0.18413 | 0.18413 | 0.0 | 22.54 Comm | 0.033944 | 0.033944 | 0.033944 | 0.0 | 4.15 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.05 Other | | 0.06565 | | | 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: 59412 ave 59412 max 59412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59412 Ave neighs/atom = 512.172 Neighbor list builds = 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 : 1459524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459524 -1583.4815 -1583.4815 777.3172 -189.87516 173.38214 2348.4446 -1583.4815 0 1459600 -1583.4844 -1583.4844 -52.912159 -14.167296 -56.660026 -87.909154 -1583.4844 0 1459700 -1583.4844 -1583.4844 2.2716389 1.2152172 1.2768281 4.3228712 -1583.4844 0 1459800 -1583.4844 -1583.4844 1.393573 1.7176729 0.75386135 1.7091848 -1583.4844 0 1459900 -1583.4844 -1583.4844 -0.094861575 -0.092618951 -0.17551755 -0.01644822 -1583.4844 0 1460000 -1583.4844 -1583.4844 -0.041128363 0.00047621998 -0.043324984 -0.080536326 -1583.4844 0 1460100 -1583.4844 -1583.4844 0.0088931314 0.028650209 0.0061756752 -0.0081464895 -1583.4844 0 1460200 -1583.4844 -1583.4844 -0.00039025662 -0.0018439186 -0.0015756284 0.0022487772 -1583.4844 0 1460300 -1583.4844 -1583.4844 -5.9764097e-08 -1.2206626e-07 2.8062266e-08 -8.5288302e-08 -1583.4844 0 1460375 -1583.4844 -1583.4844 -8.3451708e-09 -1.0408089e-08 -5.2467109e-08 3.7839685e-08 -1583.4844 0 Loop time of 1.43148 on 1 procs for 851 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 = -1583.48145805 -1583.48444184 -1583.48444184 Force two-norm initial, final = 2.81841 1.20889e-10 Force max component initial, final = 2.70899 6.05273e-11 Final line search alpha, max atom move = 1 6.05273e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0927 | 1.0927 | 1.0927 | 0.0 | 76.33 Neigh | 0.14514 | 0.14514 | 0.14514 | 0.0 | 10.14 Comm | 0.054967 | 0.054967 | 0.054967 | 0.0 | 3.84 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.06 Other | | 0.1376 | | | 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: 59440 ave 59440 max 59440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59440 Ave neighs/atom = 512.414 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 : 1460375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460375 -1583.4515 -1583.4515 122.56116 -94.961374 22.482137 440.16272 -1583.4515 0 1460400 -1583.4516 -1583.4516 8.4152468 -0.88847982 18.18698 7.9472405 -1583.4516 0 1460500 -1583.4516 -1583.4516 -5.926041 -10.07632 -6.7033836 -0.99841967 -1583.4516 0 1460600 -1583.4516 -1583.4516 -0.52946188 -0.40331647 -0.64873327 -0.53633591 -1583.4516 0 1460700 -1583.4516 -1583.4516 -0.12282818 -0.19476592 -0.096422364 -0.077296251 -1583.4516 0 1460800 -1583.4516 -1583.4516 0.087122803 0.1005434 0.039905508 0.1209195 -1583.4516 0 1460900 -1583.4516 -1583.4516 0.020676341 0.030808053 0.01170622 0.019514748 -1583.4516 0 1460984 -1583.4516 -1583.4516 -0.0049802405 -0.0045360211 -0.00015468965 -0.010250011 -1583.4516 0 Loop time of 0.976066 on 1 procs for 609 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 = -1583.45145358 -1583.45157956 -1583.45157956 Force two-norm initial, final = 0.541509 1.30348e-05 Force max component initial, final = 0.507786 1.18247e-05 Final line search alpha, max atom move = 1 1.18247e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77914 | 0.77914 | 0.77914 | 0.0 | 79.82 Neigh | 0.066894 | 0.066894 | 0.066894 | 0.0 | 6.85 Comm | 0.036058 | 0.036058 | 0.036058 | 0.0 | 3.69 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.06 Other | | 0.09322 | | | 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: 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 = 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 : 1460984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460984 -1583.5393 -1583.5393 -362.53527 217.83804 -60.254348 -1245.1895 -1583.5393 0 1461000 -1583.54 -1583.54 79.149354 173.95528 -35.491424 98.984209 -1583.54 0 1461100 -1583.5402 -1583.5402 56.019819 176.82488 -43.891392 35.12597 -1583.5402 0 1461200 -1583.5402 -1583.5402 -1.0051089 0.37857102 -1.8537754 -1.5401223 -1583.5402 0 1461300 -1583.5402 -1583.5402 0.16470775 0.76579078 -0.15067004 -0.12099748 -1583.5402 0 1461400 -1583.5402 -1583.5402 -0.033606373 0.030742713 -0.39039649 0.25883466 -1583.5402 0 1461500 -1583.5402 -1583.5402 -0.0036079868 0.0068456612 0.0066866199 -0.024356242 -1583.5402 0 1461600 -1583.5402 -1583.5402 -0.023250091 -0.019607459 -0.049024277 -0.0011185365 -1583.5402 0 1461700 -1583.5402 -1583.5402 0.00063413836 0.0032344272 0.0034888159 -0.004820828 -1583.5402 0 1461800 -1583.5402 -1583.5402 -0.00046352448 0.0005735862 -0.0017270605 -0.00023709916 -1583.5402 0 1461900 -1583.5402 -1583.5402 -5.4415527e-07 -1.031937e-06 4.6026414e-07 -1.060793e-06 -1583.5402 0 1462000 -1583.5402 -1583.5402 7.8689906e-07 2.0272361e-06 -2.3577519e-06 2.6912129e-06 -1583.5402 0 1462079 -1583.5402 -1583.5402 4.2733791e-08 5.063972e-08 -1.1021087e-07 1.8777252e-07 -1583.5402 0 Loop time of 2.28868 on 1 procs for 1095 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 = -1583.53927667 -1583.54018177 -1583.54018177 Force two-norm initial, final = 1.51166 2.72306e-10 Force max component initial, final = 1.43652 2.16625e-10 Final line search alpha, max atom move = 1 2.16625e-10 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8058 | 1.8058 | 1.8058 | 0.0 | 78.90 Neigh | 0.16445 | 0.16445 | 0.16445 | 0.0 | 7.19 Comm | 0.095852 | 0.095852 | 0.095852 | 0.0 | 4.19 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 0.05 Other | | 0.2211 | | | 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: 59445 ave 59445 max 59445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59445 Ave neighs/atom = 512.457 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 : 1462079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462079 -1583.7445 -1583.7445 -943.44262 357.38632 -200.02824 -2987.6859 -1583.7445 0 1462100 -1583.7489 -1583.7489 -437.28288 -386.35047 -374.58142 -550.91676 -1583.7489 0 1462200 -1583.7497 -1583.7497 -49.072884 -104.74065 41.147555 -83.625562 -1583.7497 0 1462300 -1583.7497 -1583.7497 -6.973683 -0.71018748 -9.2654611 -10.9454 -1583.7497 0 1462400 -1583.7497 -1583.7497 1.0188181 0.92288006 2.6572849 -0.52371058 -1583.7497 0 1462500 -1583.7497 -1583.7497 0.71986401 0.73231808 0.59582772 0.83144621 -1583.7497 0 1462600 -1583.7497 -1583.7497 0.05669543 0.084014913 0.065364795 0.020706583 -1583.7497 0 1462700 -1583.7497 -1583.7497 0.031581088 0.04561558 0.038880745 0.010246939 -1583.7497 0 1462800 -1583.7497 -1583.7497 -0.034864545 -0.029447206 -0.038702324 -0.036444104 -1583.7497 0 1462900 -1583.7497 -1583.7497 2.4327199e-06 -0.00013950979 0.00012879832 1.8009625e-05 -1583.7497 0 1463000 -1583.7497 -1583.7497 -5.2484931e-07 -3.8914516e-07 -5.0986945e-07 -6.7553332e-07 -1583.7497 0 1463030 -1583.7497 -1583.7497 -5.9163455e-07 -8.0672891e-07 -4.4499438e-09 -9.637248e-07 -1583.7497 0 Loop time of 2.05581 on 1 procs for 951 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 = -1583.74451006 -1583.74971475 -1583.74971475 Force two-norm initial, final = 3.60006 1.45648e-09 Force max component initial, final = 3.44659 1.11175e-09 Final line search alpha, max atom move = 1 1.11175e-09 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6939 | 1.6939 | 1.6939 | 0.0 | 82.40 Neigh | 0.12272 | 0.12272 | 0.12272 | 0.0 | 5.97 Comm | 0.070978 | 0.070978 | 0.070978 | 0.0 | 3.45 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.05 Other | | 0.1669 | | | 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: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 Neighbor list builds = 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 : 1463030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463030 -1584.0688 -1584.0688 -1489.3702 496.99456 -312.83155 -4652.2737 -1584.0688 0 1463100 -1584.0813 -1584.0813 14.46822 21.157395 20.850883 1.3963822 -1584.0813 0 1463200 -1584.0817 -1584.0817 66.383137 89.414928 82.78352 26.950964 -1584.0817 0 1463300 -1584.0817 -1584.0817 -0.37705344 1.6564804 -6.2825792 3.4949384 -1584.0817 0 1463400 -1584.0817 -1584.0817 -0.1137836 -0.00083671026 -0.12891744 -0.21159666 -1584.0817 0 1463500 -1584.0817 -1584.0817 -0.076369128 -0.12088241 -0.14203024 0.033805264 -1584.0817 0 1463600 -1584.0817 -1584.0817 -0.024014063 -0.14815203 0.017290456 0.058819387 -1584.0817 0 1463700 -1584.0817 -1584.0817 -0.0033929436 -0.0073788665 0.0023541796 -0.0051541439 -1584.0817 0 1463800 -1584.0817 -1584.0817 -3.4060358e-07 -5.1221584e-08 -7.3793981e-08 -8.9679519e-07 -1584.0817 0 1463830 -1584.0817 -1584.0817 5.9927797e-06 4.4218843e-06 2.3723527e-06 1.1184102e-05 -1584.0817 0 Loop time of 1.59997 on 1 procs for 800 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 = -1584.06878514 -1584.0816688 -1584.0816688 Force two-norm initial, final = 5.59918 1.41756e-08 Force max component initial, final = 5.36621 1.29004e-08 Final line search alpha, max atom move = 1 1.29004e-08 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1934 | 1.1934 | 1.1934 | 0.0 | 74.59 Neigh | 0.17903 | 0.17903 | 0.17903 | 0.0 | 11.19 Comm | 0.056857 | 0.056857 | 0.056857 | 0.0 | 3.55 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.06 Other | | 0.1696 | | | 10.60 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: 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 = 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 : 1463830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463830 -1584.5144 -1584.5144 -2044.0192 624.76299 -454.24137 -6302.5791 -1584.5144 0 1463900 -1584.5371 -1584.5371 -131.35027 17.61578 -494.47296 82.806357 -1584.5371 0 1464000 -1584.5382 -1584.5382 68.015951 130.13193 17.185213 56.730707 -1584.5382 0 1464100 -1584.5383 -1584.5383 4.3220405 -11.964323 12.945747 11.984698 -1584.5383 0 1464200 -1584.5383 -1584.5383 -2.8853641 -1.7276835 -3.4885935 -3.4398154 -1584.5383 0 1464300 -1584.5383 -1584.5383 0.52877499 2.2386196 -0.15290691 -0.49938773 -1584.5383 0 1464400 -1584.5383 -1584.5383 -1.034768 -0.18813628 -0.72029805 -2.1958696 -1584.5383 0 1464500 -1584.5383 -1584.5383 -0.022829637 -0.12616015 0.24342883 -0.1857576 -1584.5383 0 1464600 -1584.5383 -1584.5383 0.0298221 0.04423969 0.01355622 0.031670391 -1584.5383 0 1464700 -1584.5383 -1584.5383 0.00037102297 0.0011625187 -0.0013315806 0.0012821308 -1584.5383 0 1464800 -1584.5383 -1584.5383 -2.7438493e-05 3.4163914e-06 -0.00010572223 1.9990361e-05 -1584.5383 0 1464900 -1584.5383 -1584.5383 -3.9001042e-08 1.2852584e-08 -1.9526625e-07 6.5410535e-08 -1584.5383 0 1465000 -1584.5383 -1584.5383 -1.9063032e-08 -1.6823466e-08 -1.1854281e-08 -2.8511348e-08 -1584.5383 0 1465042 -1584.5383 -1584.5383 6.3200585e-09 2.3770004e-08 1.2750255e-08 -1.7560084e-08 -1584.5383 0 Loop time of 2.84493 on 1 procs for 1212 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 = -1584.51438105 -1584.53828955 -1584.53828955 Force two-norm initial, final = 7.57978 4.26299e-11 Force max component initial, final = 7.26838 2.74046e-11 Final line search alpha, max atom move = 1 2.74046e-11 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1045 | 2.1045 | 2.1045 | 0.0 | 73.97 Neigh | 0.40203 | 0.40203 | 0.40203 | 0.0 | 14.13 Comm | 0.098235 | 0.098235 | 0.098235 | 0.0 | 3.45 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0013595 | 0.0013595 | 0.0013595 | 0.0 | 0.05 Other | | 0.2385 | | | 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: 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 = 262 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465042 -1585.0826 -1585.0826 -2556.1096 728.36889 -557.05723 -7839.6403 -1585.0826 0 1465100 -1585.1193 -1585.1193 -298.39695 -29.806403 -147.98853 -717.39593 -1585.1193 0 1465200 -1585.1204 -1585.1204 32.997487 -31.779468 -30.324927 161.09686 -1585.1204 0 1465300 -1585.1204 -1585.1204 -0.0030187662 -3.4523529 -0.28671596 3.7300126 -1585.1204 0 1465400 -1585.1204 -1585.1204 5.075175 -1.1991559 12.929111 3.4955702 -1585.1204 0 1465500 -1585.1204 -1585.1204 -0.73147797 -0.54167844 -0.9100234 -0.74273209 -1585.1204 0 1465600 -1585.1204 -1585.1204 -0.063722656 -0.13413319 -0.18727119 0.13023642 -1585.1204 0 1465700 -1585.1204 -1585.1204 0.097424264 0.059426774 0.098059913 0.13478611 -1585.1204 0 1465800 -1585.1204 -1585.1204 0.00030697784 0.0015243233 0.00028714254 -0.00089053228 -1585.1204 0 1465900 -1585.1204 -1585.1204 9.8653348e-06 5.2372553e-06 4.6743741e-05 -2.2384992e-05 -1585.1204 0 1466000 -1585.1204 -1585.1204 3.6774742e-08 3.6332247e-07 3.4884378e-07 -6.0184202e-07 -1585.1204 0 1466100 -1585.1204 -1585.1204 -4.4453023e-08 4.13567e-07 2.1872091e-07 -7.6564698e-07 -1585.1204 0 1466130 -1585.1204 -1585.1204 -3.2419709e-07 -4.5280784e-07 -2.2404695e-07 -2.9573647e-07 -1585.1204 0 Loop time of 2.49405 on 1 procs for 1088 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 = -1585.08259194 -1585.12040877 -1585.12040877 Force two-norm initial, final = 9.42379 6.86812e-10 Force max component initial, final = 9.03863 5.21868e-10 Final line search alpha, max atom move = 1 5.21868e-10 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8444 | 1.8444 | 1.8444 | 0.0 | 73.95 Neigh | 0.29491 | 0.29491 | 0.29491 | 0.0 | 11.82 Comm | 0.1048 | 0.1048 | 0.1048 | 0.0 | 4.20 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.01 Modify | 0.0012305 | 0.0012305 | 0.0012305 | 0.0 | 0.05 Other | | 0.2484 | | | 9.96 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: 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 = 218 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466130 -1585.7718 -1585.7718 -2977.6462 850.60905 -636.03828 -9147.5094 -1585.7718 0 1466200 -1585.8222 -1585.8222 -320.45391 -368.0695 -20.800846 -572.49138 -1585.8222 0 1466300 -1585.8248 -1585.8248 -347.57269 -550.4592 -318.79379 -173.46508 -1585.8248 0 1466400 -1585.8249 -1585.8249 -54.708488 -90.059228 -6.3404515 -67.725785 -1585.8249 0 1466500 -1585.8249 -1585.8249 -0.75400824 -3.5946396 -2.3014864 3.6341012 -1585.8249 0 1466581 -1585.8249 -1585.8249 0.063973681 -0.12361154 0.30437762 0.011154962 -1585.8249 0 Loop time of 1.29475 on 1 procs for 451 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 = -1585.77179234 -1585.82489483 -1585.82489483 Force two-norm initial, final = 11.0033 0.000382755 Force max component initial, final = 10.5431 0.000350697 Final line search alpha, max atom move = 1 0.000350697 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82222 | 0.82222 | 0.82222 | 0.0 | 63.50 Neigh | 0.33615 | 0.33615 | 0.33615 | 0.0 | 25.96 Comm | 0.054597 | 0.054597 | 0.054597 | 0.0 | 4.22 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.04 Other | | 0.08118 | | | 6.27 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: 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 = 228 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466581 -1586.5705 -1586.5705 -3374.126 885.79554 -722.30312 -10285.87 -1586.5705 0 1466600 -1586.6275 -1586.6275 969.26811 366.94449 1762.0638 778.79603 -1586.6275 0 1466700 -1586.639 -1586.639 -140.24303 -137.19168 -257.38374 -26.153684 -1586.639 0 1466800 -1586.6392 -1586.6392 0.74841143 2.3777924 -0.42311222 0.29055413 -1586.6392 0 1466900 -1586.6392 -1586.6392 1.592122 -0.32791628 1.422117 3.6821652 -1586.6392 0 1467000 -1586.6392 -1586.6392 -2.2368718 -2.9276084 -9.0073182 5.2243111 -1586.6392 0 1467100 -1586.6392 -1586.6392 -0.11208134 0.0059970321 -0.25923124 -0.083009794 -1586.6392 0 1467200 -1586.6392 -1586.6392 -0.052313691 -0.18668189 0.0039969506 0.025743866 -1586.6392 0 1467263 -1586.6392 -1586.6392 0.027273656 0.029395431 0.025757281 0.026668255 -1586.6392 0 Loop time of 1.38753 on 1 procs for 682 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 = -1586.57046627 -1586.63916588 -1586.63916588 Force two-norm initial, final = 12.3703 6.78649e-05 Force max component initial, final = 11.8507 3.38502e-05 Final line search alpha, max atom move = 1 3.38502e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94565 | 0.94565 | 0.94565 | 0.0 | 68.15 Neigh | 0.26746 | 0.26746 | 0.26746 | 0.0 | 19.28 Comm | 0.054536 | 0.054536 | 0.054536 | 0.0 | 3.93 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.05 Other | | 0.1189 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1467263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467263 -1587.4562 -1587.4562 -3653.7054 856.16745 -808.37617 -11008.907 -1587.4562 0 1467300 -1587.5325 -1587.5325 -183.02785 -329.44338 -18.489652 -201.15052 -1587.5325 0 1467400 -1587.5368 -1587.5368 -85.937389 27.023172 -66.849548 -217.98579 -1587.5368 0 1467500 -1587.5369 -1587.5369 26.79968 50.671257 12.062684 17.6651 -1587.5369 0 1467600 -1587.5369 -1587.5369 -2.0252108 -2.7512425 -2.3444947 -0.97989502 -1587.5369 0 1467700 -1587.5369 -1587.5369 -4.3967978 -7.8782057 -17.700488 12.388301 -1587.5369 0 1467800 -1587.5369 -1587.5369 0.55215504 0.61630859 0.50099624 0.53916028 -1587.5369 0 1467900 -1587.5369 -1587.5369 -0.35562475 -0.33538798 -0.53486078 -0.19662549 -1587.5369 0 1468000 -1587.5369 -1587.5369 -0.0051666432 -0.027033952 0.2014245 -0.18989048 -1587.5369 0 1468100 -1587.5369 -1587.5369 -0.00010791075 -9.4279989e-05 -7.3529831e-05 -0.00015592243 -1587.5369 0 1468108 -1587.5369 -1587.5369 -4.327786e-05 8.9693547e-05 -0.00010568117 -0.00011384596 -1587.5369 0 Loop time of 1.78699 on 1 procs for 845 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 = -1587.45622918 -1587.53692024 -1587.53692024 Force two-norm initial, final = 13.242 3.69692e-07 Force max component initial, final = 12.6783 1.31115e-07 Final line search alpha, max atom move = 1 1.31115e-07 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2038 | 1.2038 | 1.2038 | 0.0 | 67.37 Neigh | 0.34922 | 0.34922 | 0.34922 | 0.0 | 19.54 Comm | 0.068645 | 0.068645 | 0.068645 | 0.0 | 3.84 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.05 Other | | 0.1641 | | | 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 276 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 : 1468108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468108 -1588.3801 -1588.3801 -3679.9555 791.51037 -744.97331 -11086.404 -1588.3801 0 1468200 -1588.4633 -1588.4633 -51.482203 -260.81131 -137.19229 243.55699 -1588.4633 0 1468300 -1588.4637 -1588.4637 22.717023 4.788077 36.846563 26.516428 -1588.4637 0 1468400 -1588.4637 -1588.4637 -1.6855058 6.0774952 -1.5763815 -9.5576312 -1588.4637 0 1468500 -1588.4637 -1588.4637 -0.37912539 -0.19707292 -0.14543123 -0.79487201 -1588.4637 0 1468600 -1588.4637 -1588.4637 -1.2637304 -0.66831453 -1.4023204 -1.7205564 -1588.4637 0 1468700 -1588.4637 -1588.4637 0.0021563242 -0.032812298 0.0053838283 0.033897442 -1588.4637 0 1468800 -1588.4637 -1588.4637 2.9685035e-05 0.00049572209 6.638343e-05 -0.00047305042 -1588.4637 0 1468900 -1588.4637 -1588.4637 1.458384e-07 2.0764773e-07 4.4410985e-08 1.854565e-07 -1588.4637 0 1468947 -1588.4637 -1588.4637 -7.3758061e-08 -9.7311548e-08 -4.6194999e-08 -7.7767635e-08 -1588.4637 0 Loop time of 1.61247 on 1 procs for 839 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1588.38007146 -1588.46367967 -1588.46367967 Force two-norm initial, final = 13.3322 1.59487e-10 Force max component initial, final = 12.7618 1.11954e-10 Final line search alpha, max atom move = 1 1.11954e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1613 | 1.1613 | 1.1613 | 0.0 | 72.02 Neigh | 0.23715 | 0.23715 | 0.23715 | 0.0 | 14.71 Comm | 0.063776 | 0.063776 | 0.063776 | 0.0 | 3.96 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.06 Other | | 0.1491 | | | 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: 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 = 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 : 1468947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468947 -1589.2569 -1589.2569 -3429.2453 619.92895 -696.02348 -10211.641 -1589.2569 0 1469000 -1589.3255 -1589.3255 -908.77292 -1024.0241 -523.47786 -1178.8168 -1589.3255 0 1469100 -1589.3283 -1589.3283 -69.293855 -149.30672 45.903232 -104.47808 -1589.3283 0 1469200 -1589.3283 -1589.3283 -0.095562113 -6.6076043 -13.458097 19.779015 -1589.3283 0 1469300 -1589.3283 -1589.3283 1.348071 -8.6792429 10.301949 2.4215071 -1589.3283 0 1469400 -1589.3283 -1589.3283 -1.7841576 -1.295105 -2.7839473 -1.2734207 -1589.3283 0 1469500 -1589.3283 -1589.3283 -0.16110788 1.184814 0.57468101 -2.2428186 -1589.3283 0 1469600 -1589.3283 -1589.3283 0.3132194 -0.37722448 0.59531112 0.72157154 -1589.3283 0 1469700 -1589.3283 -1589.3283 -0.018735885 -0.016942645 -0.027165331 -0.012099679 -1589.3283 0 1469800 -1589.3283 -1589.3283 -3.4242111e-05 -0.0008975874 3.5075605e-05 0.00075978546 -1589.3283 0 1469820 -1589.3283 -1589.3283 9.5170287e-05 4.148617e-05 0.00012480814 0.00011921655 -1589.3283 0 Loop time of 1.9352 on 1 procs for 873 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 = -1589.25693161 -1589.32834436 -1589.32834436 Force two-norm initial, final = 12.2789 2.23334e-07 Force max component initial, final = 11.7497 1.4356e-07 Final line search alpha, max atom move = 1 1.4356e-07 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.35 | 1.35 | 1.35 | 0.0 | 69.76 Neigh | 0.33768 | 0.33768 | 0.33768 | 0.0 | 17.45 Comm | 0.070109 | 0.070109 | 0.070109 | 0.0 | 3.62 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.05 Other | | 0.1762 | | | 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: 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 = 283 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 : 1469820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469820 -1589.959 -1589.959 -2760.0156 279.64966 -504.96852 -8054.7279 -1589.959 0 1469900 -1590.0017 -1590.0017 166.77211 144.231 268.30591 87.779405 -1590.0017 0 1470000 -1590.0025 -1590.0025 4.6865939 5.4618754 5.9293611 2.6685452 -1590.0025 0 1470100 -1590.0025 -1590.0025 16.178571 -4.1328007 23.401145 29.267367 -1590.0025 0 1470200 -1590.0025 -1590.0025 -0.11852824 -0.13617426 -0.2141244 -0.0052860761 -1590.0025 0 1470300 -1590.0025 -1590.0025 -0.18040124 -0.36665656 -0.095304076 -0.079243073 -1590.0025 0 1470400 -1590.0025 -1590.0025 -0.10481195 -0.27626461 -0.11767856 0.079507317 -1590.0025 0 1470500 -1590.0025 -1590.0025 -0.11528027 -0.38228632 0.022618275 0.013827248 -1590.0025 0 1470600 -1590.0025 -1590.0025 0.0088588993 0.015426834 -0.023475456 0.034625321 -1590.0025 0 1470700 -1590.0025 -1590.0025 8.9101132e-05 0.000347769 4.4106344e-05 -0.00012457195 -1590.0025 0 1470800 -1590.0025 -1590.0025 3.5322869e-06 8.9883796e-06 -7.5228251e-06 9.1313062e-06 -1590.0025 0 1470900 -1590.0025 -1590.0025 -2.2631136e-07 -5.1657682e-09 -3.9127089e-07 -2.8249741e-07 -1590.0025 0 1470945 -1590.0025 -1590.0025 1.1131161e-07 1.4386642e-07 1.1989759e-07 7.0170813e-08 -1590.0025 0 Loop time of 2.26252 on 1 procs for 1125 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 = -1589.95902131 -1590.00253641 -1590.00253641 Force two-norm initial, final = 9.66802 2.59464e-10 Force max component initial, final = 9.2643 1.65402e-10 Final line search alpha, max atom move = 1 1.65402e-10 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7305 | 1.7305 | 1.7305 | 0.0 | 76.48 Neigh | 0.23969 | 0.23969 | 0.23969 | 0.0 | 10.59 Comm | 0.080252 | 0.080252 | 0.080252 | 0.0 | 3.55 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.001255 | 0.001255 | 0.001255 | 0.0 | 0.06 Other | | 0.2106 | | | 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: 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 = 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 : 1470945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470945 -1590.337 -1590.337 -1441.1512 -14.260557 -128.66038 -4180.5325 -1590.337 0 1471000 -1590.3482 -1590.3482 -7.1155321 43.464611 -28.804536 -36.006671 -1590.3482 0 1471100 -1590.3486 -1590.3486 -12.376727 -61.608671 12.846769 11.631722 -1590.3486 0 1471200 -1590.3486 -1590.3486 -4.7822697 0.564825 -3.2658813 -11.645753 -1590.3486 0 1471300 -1590.3486 -1590.3486 0.11648818 -1.3168853 1.5037942 0.16255561 -1590.3486 0 1471400 -1590.3486 -1590.3486 0.50615497 0.26530725 0.42199117 0.83116649 -1590.3486 0 Loop time of 1.02964 on 1 procs for 455 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 = -1590.33700385 -1590.34856328 -1590.34856328 Force two-norm initial, final = 5.0134 0.00119879 Force max component initial, final = 4.80688 0.000955733 Final line search alpha, max atom move = 1 0.000955733 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66266 | 0.66266 | 0.66266 | 0.0 | 64.36 Neigh | 0.24594 | 0.24594 | 0.24594 | 0.0 | 23.89 Comm | 0.045745 | 0.045745 | 0.045745 | 0.0 | 4.44 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.05 Other | | 0.07471 | | | 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: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 182 Dangerous builds = 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 : 1471400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471400 -1590.2854 -1590.2854 279.37942 -330.33479 361.78798 806.68506 -1590.2854 0 1471500 -1590.2858 -1590.2858 1.1935455 5.2540034 4.4805056 -6.1538723 -1590.2858 0 1471600 -1590.2858 -1590.2858 -0.01009169 0.9791442 1.5081649 -2.5175842 -1590.2858 0 1471700 -1590.2858 -1590.2858 -0.34895913 -0.49519125 0.55645177 -1.1081379 -1590.2858 0 1471800 -1590.2858 -1590.2858 0.036770765 0.090077234 -0.077505636 0.097740698 -1590.2858 0 1471900 -1590.2858 -1590.2858 0.0022588192 0.0064764755 -0.0012372296 0.0015372116 -1590.2858 0 1472000 -1590.2858 -1590.2858 0.00075154965 0.00027782182 0.0011637321 0.00081309504 -1590.2858 0 1472100 -1590.2858 -1590.2858 6.4427733e-06 -2.8303804e-06 1.3919724e-05 8.2389766e-06 -1590.2858 0 1472181 -1590.2858 -1590.2858 -8.2446175e-08 -6.7562275e-07 -1.0091123e-06 1.4373965e-06 -1590.2858 0 Loop time of 2.1367 on 1 procs for 781 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 = -1590.28543119 -1590.28584412 -1590.28584412 Force two-norm initial, final = 1.11773 2.2283e-09 Force max component initial, final = 0.927409 1.6525e-09 Final line search alpha, max atom move = 1 1.6525e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5711 | 1.5711 | 1.5711 | 0.0 | 73.53 Neigh | 0.26688 | 0.26688 | 0.26688 | 0.0 | 12.49 Comm | 0.066388 | 0.066388 | 0.066388 | 0.0 | 3.11 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.013156 | 0.013156 | 0.013156 | 0.0 | 0.62 Other | | 0.219 | | | 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: 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 = 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 : 1472181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472181 -1589.8192 -1589.8192 1918.7436 -811.58268 810.93928 5756.8741 -1589.8192 0 1472200 -1589.8371 -1589.8371 234.28529 70.420297 438.33235 194.10322 -1589.8371 0 1472300 -1589.8394 -1589.8394 -1.1399064 -33.681156 34.397441 -4.136004 -1589.8394 0 1472400 -1589.8394 -1589.8394 -10.898586 4.5046002 0.88484153 -38.085199 -1589.8394 0 1472500 -1589.8394 -1589.8394 3.4542015 20.732328 -6.2470394 -4.1226841 -1589.8394 0 1472600 -1589.8394 -1589.8394 -0.13884017 -0.082924931 -0.069340286 -0.26425529 -1589.8394 0 1472700 -1589.8394 -1589.8394 -0.0095204804 -0.2837906 0.051835968 0.2033932 -1589.8394 0 1472800 -1589.8394 -1589.8394 0.026755799 0.035500134 0.039896798 0.0048704641 -1589.8394 0 1472870 -1589.8394 -1589.8394 0.0016916525 -0.0006612745 -0.0026216764 0.0083579084 -1589.8394 0 Loop time of 1.51224 on 1 procs for 689 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 = -1589.81917833 -1589.83939151 -1589.83939151 Force two-norm initial, final = 7.03053 1.05999e-05 Force max component initial, final = 6.6186 9.60846e-06 Final line search alpha, max atom move = 1 9.60846e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0753 | 1.0753 | 1.0753 | 0.0 | 71.10 Neigh | 0.25106 | 0.25106 | 0.25106 | 0.0 | 16.60 Comm | 0.053067 | 0.053067 | 0.053067 | 0.0 | 3.51 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.05 Other | | 0.132 | | | 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: 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 = 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 : 1472870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472870 -1589.0716 -1589.0716 3300.2038 -1010.6031 1147.8006 9763.4138 -1589.0716 0 1472900 -1589.1214 -1589.1214 -18.405895 -411.66517 326.86331 29.584174 -1589.1214 0 1473000 -1589.1253 -1589.1253 60.541591 -28.346709 -77.703644 287.67513 -1589.1253 0 1473100 -1589.1254 -1589.1254 -16.420589 -22.091611 4.5856662 -31.755821 -1589.1254 0 1473200 -1589.1254 -1589.1254 -3.9125924 -5.0083787 -3.9410446 -2.7883538 -1589.1254 0 1473300 -1589.1254 -1589.1254 0.43365102 0.71292655 -0.15659411 0.74462062 -1589.1254 0 1473400 -1589.1254 -1589.1254 -0.24462114 -0.27194156 -0.10061822 -0.36130362 -1589.1254 0 1473500 -1589.1254 -1589.1254 0.17977124 0.34731872 0.14808213 0.043912867 -1589.1254 0 1473600 -1589.1254 -1589.1254 0.0024983162 -0.058791098 0.03939488 0.026891167 -1589.1254 0 1473700 -1589.1254 -1589.1254 -0.0004655273 -0.0003681507 0.00092445593 -0.0019528871 -1589.1254 0 1473800 -1589.1254 -1589.1254 -2.0304296e-05 -3.6713139e-05 -1.2735693e-05 -1.1464056e-05 -1589.1254 0 1473900 -1589.1254 -1589.1254 -1.3060093e-05 -5.7691228e-06 -1.8569058e-05 -1.4842099e-05 -1589.1254 0 1474000 -1589.1254 -1589.1254 3.7156694e-08 1.1915969e-07 2.9837878e-08 -3.7527485e-08 -1589.1254 0 1474032 -1589.1254 -1589.1254 3.3867182e-08 -3.5362231e-09 1.0830251e-08 9.4307517e-08 -1589.1254 0 Loop time of 2.54166 on 1 procs for 1162 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 = -1589.07155449 -1589.12536953 -1589.12536953 Force two-norm initial, final = 11.8243 1.34153e-10 Force max component initial, final = 11.227 1.08436e-10 Final line search alpha, max atom move = 1 1.08436e-10 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.812 | 1.812 | 1.812 | 0.0 | 71.29 Neigh | 0.36649 | 0.36649 | 0.36649 | 0.0 | 14.42 Comm | 0.10137 | 0.10137 | 0.10137 | 0.0 | 3.99 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.01 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.05 Other | | 0.2602 | | | 10.24 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: 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 = 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 : 1474032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474032 -1588.2041 -1588.2041 4014.8504 -1116.597 1316.0198 11845.128 -1588.2041 0 1474100 -1588.2794 -1588.2794 -103.72544 166.40054 -250.9247 -226.65218 -1588.2794 0 1474200 -1588.281 -1588.281 0.62213658 33.212052 -11.737044 -19.608598 -1588.281 0 1474300 -1588.2811 -1588.2811 -0.65087953 3.5684926 4.1168577 -9.6379889 -1588.2811 0 1474400 -1588.2811 -1588.2811 -0.64372758 -10.000377 -7.402566 15.47176 -1588.2811 0 1474500 -1588.2811 -1588.2811 -0.23547354 -0.66349623 0.2752175 -0.3181419 -1588.2811 0 1474600 -1588.2811 -1588.2811 -0.62281311 -1.4715099 -0.69045817 0.29352878 -1588.2811 0 1474619 -1588.2811 -1588.2811 0.31728347 0.18754325 0.59005931 0.17424785 -1588.2811 0 Loop time of 1.53456 on 1 procs for 587 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 = -1588.20409674 -1588.28106222 -1588.28106222 Force two-norm initial, final = 14.3235 0.000864086 Force max component initial, final = 13.6251 0.000678939 Final line search alpha, max atom move = 1 0.000678939 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92205 | 0.92205 | 0.92205 | 0.0 | 60.09 Neigh | 0.40728 | 0.40728 | 0.40728 | 0.0 | 26.54 Comm | 0.068996 | 0.068996 | 0.068996 | 0.0 | 4.50 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.04 Other | | 0.1354 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59686 ave 59686 max 59686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59686 Ave neighs/atom = 514.534 Neighbor list builds = 243 Dangerous builds = 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 : 1474619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474619 -1587.3366 -1587.3366 4059.3692 -1353.7344 1268.007 12263.835 -1587.3366 0 1474700 -1587.4168 -1587.4168 36.433771 135.93531 -569.74881 543.11481 -1587.4168 0 1474800 -1587.4183 -1587.4183 -5.8891225 -3.2613404 -2.9319059 -11.474121 -1587.4183 0 1474900 -1587.4183 -1587.4183 4.1461944 -4.3333324 1.834209 14.937707 -1587.4183 0 1475000 -1587.4183 -1587.4183 -6.3466487 -9.6790477 -4.8666799 -4.4942185 -1587.4183 0 1475100 -1587.4183 -1587.4183 -1.3165943 -1.0020521 -2.4479358 -0.49979506 -1587.4183 0 1475200 -1587.4183 -1587.4183 0.24945232 0.20325804 0.38364214 0.16145679 -1587.4183 0 1475300 -1587.4183 -1587.4183 -0.14324528 -0.52751211 -0.050996591 0.14877286 -1587.4183 0 1475400 -1587.4183 -1587.4183 -0.10932424 -0.35939339 0.076013495 -0.044592825 -1587.4183 0 1475500 -1587.4183 -1587.4183 -0.0099941879 -0.032232495 0.011110246 -0.0088603153 -1587.4183 0 1475600 -1587.4183 -1587.4183 -0.014235228 -0.014376384 -0.010039029 -0.018290272 -1587.4183 0 1475673 -1587.4183 -1587.4183 0.0034046441 0.0047617253 0.0060831137 -0.00063090671 -1587.4183 0 Loop time of 2.19491 on 1 procs for 1054 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 = -1587.3366057 -1587.41826711 -1587.41826711 Force two-norm initial, final = 14.8425 1.23478e-05 Force max component initial, final = 14.1122 7.00234e-06 Final line search alpha, max atom move = 1 7.00234e-06 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6504 | 1.6504 | 1.6504 | 0.0 | 75.19 Neigh | 0.26413 | 0.26413 | 0.26413 | 0.0 | 12.03 Comm | 0.076656 | 0.076656 | 0.076656 | 0.0 | 3.49 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.05 Other | | 0.2023 | | | 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: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 219 Dangerous builds = 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 : 1475673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475673 -1586.5376 -1586.5376 3928.348 -1214.3586 1161.9442 11837.458 -1586.5376 0 1475700 -1586.606 -1586.606 -393.49217 -203.11567 -516.50207 -460.85877 -1586.606 0 1475800 -1586.6112 -1586.6112 28.232294 -55.544063 51.494858 88.746087 -1586.6112 0 1475900 -1586.6113 -1586.6113 26.236107 2.9550394 40.97418 34.779101 -1586.6113 0 1476000 -1586.6113 -1586.6113 -5.2417207 -3.1372122 -1.9071393 -10.68081 -1586.6113 0 1476100 -1586.6113 -1586.6113 -4.5988934 -3.7715842 -0.21075815 -9.8143379 -1586.6113 0 1476200 -1586.6113 -1586.6113 -0.69637277 -0.80195745 -0.7081649 -0.57899597 -1586.6113 0 1476300 -1586.6113 -1586.6113 -0.0049565677 -0.0033496203 -0.0072187689 -0.004301314 -1586.6113 0 1476364 -1586.6113 -1586.6113 0.00039549029 -0.00046184126 0.0015508965 9.7415655e-05 -1586.6113 0 Loop time of 1.85996 on 1 procs for 691 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 = -1586.53763303 -1586.6112809 -1586.6112809 Force two-norm initial, final = 14.2888 5.48544e-06 Force max component initial, final = 13.6272 1.786e-06 Final line search alpha, max atom move = 1 1.786e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3954 | 1.3954 | 1.3954 | 0.0 | 75.02 Neigh | 0.23495 | 0.23495 | 0.23495 | 0.0 | 12.63 Comm | 0.072332 | 0.072332 | 0.072332 | 0.0 | 3.89 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.04 Other | | 0.1563 | | | 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: 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 = 193 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 : 1476364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476364 -1585.8424 -1585.8424 3431.5454 -1146.6821 1003.8735 10437.445 -1585.8424 0 1476400 -1585.8972 -1585.8972 108.15103 -74.524073 -1.8886438 400.86581 -1585.8972 0 1476500 -1585.9003 -1585.9003 17.121413 23.484643 25.970451 1.9091435 -1585.9003 0 1476600 -1585.9003 -1585.9003 0.34642851 15.397848 -14.473773 0.11521028 -1585.9003 0 1476700 -1585.9003 -1585.9003 -1.2601369 -0.092508687 -1.2662102 -2.421692 -1585.9003 0 1476800 -1585.9003 -1585.9003 -0.29673003 -2.2770759 3.0839555 -1.6970697 -1585.9003 0 1476900 -1585.9003 -1585.9003 -0.21736498 -0.64150329 -0.036954322 0.026362672 -1585.9003 0 1476999 -1585.9003 -1585.9003 0.0025579925 -0.0013477872 -0.013434131 0.022455895 -1585.9003 0 Loop time of 1.63093 on 1 procs for 635 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 = -1585.84237964 -1585.90033799 -1585.90033799 Force two-norm initial, final = 12.6088 3.02814e-05 Force max component initial, final = 12.0204 2.58608e-05 Final line search alpha, max atom move = 1 2.58608e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1029 | 1.1029 | 1.1029 | 0.0 | 67.62 Neigh | 0.34946 | 0.34946 | 0.34946 | 0.0 | 21.43 Comm | 0.055679 | 0.055679 | 0.055679 | 0.0 | 3.41 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.04 Other | | 0.1221 | | | 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: 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 = 261 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 : 1476999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476999 -1585.2639 -1585.2639 2882.9013 -973.12211 818.17377 8803.6524 -1585.2639 0 1477000 -1585.2662 -1585.2662 -1892.2501 -2404.0278 -1909.3233 -1363.399 -1585.2662 0 1477100 -1585.3051 -1585.3051 -49.619413 -86.930528 -14.083754 -47.843957 -1585.3051 0 1477200 -1585.3053 -1585.3053 -13.160052 -23.420447 -9.7169606 -6.3427472 -1585.3053 0 1477300 -1585.3053 -1585.3053 -4.1587834 -6.0900229 -10.292783 3.9064555 -1585.3053 0 1477400 -1585.3053 -1585.3053 1.1501254 0.029764738 2.3686085 1.0520029 -1585.3053 0 1477500 -1585.3053 -1585.3053 0.32225595 0.66570107 -0.27305166 0.57411844 -1585.3053 0 1477600 -1585.3053 -1585.3053 0.034897955 -0.059649902 -0.49179139 0.65613515 -1585.3053 0 1477700 -1585.3053 -1585.3053 -0.15981707 -0.21233883 0.089139054 -0.35625142 -1585.3053 0 1477800 -1585.3053 -1585.3053 -0.039392725 -0.20960859 0.17616024 -0.084729829 -1585.3053 0 1477900 -1585.3053 -1585.3053 -0.002301588 -0.00024780981 -0.0010465164 -0.0056104377 -1585.3053 0 1478000 -1585.3053 -1585.3053 -0.00021075678 -0.00024045846 -0.00015312975 -0.00023868214 -1585.3053 0 1478100 -1585.3053 -1585.3053 -1.2311165e-05 4.3122105e-06 -2.7785762e-05 -1.3459945e-05 -1585.3053 0 1478136 -1585.3053 -1585.3053 -1.0105689e-07 1.4688041e-07 -1.2674435e-06 8.1739245e-07 -1585.3053 0 Loop time of 2.52307 on 1 procs for 1137 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 = -1585.26393155 -1585.30527274 -1585.30527274 Force two-norm initial, final = 10.6284 1.76462e-09 Force max component initial, final = 10.1425 1.46061e-09 Final line search alpha, max atom move = 1 1.46061e-09 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8766 | 1.8766 | 1.8766 | 0.0 | 74.38 Neigh | 0.33369 | 0.33369 | 0.33369 | 0.0 | 13.23 Comm | 0.11542 | 0.11542 | 0.11542 | 0.0 | 4.57 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.05 Other | | 0.1959 | | | 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: 59500 ave 59500 max 59500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59500 Ave neighs/atom = 512.931 Neighbor list builds = 194 Dangerous builds = 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 : 1478136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478136 -1584.8078 -1584.8078 2278.0442 -786.20473 643.01154 6977.3259 -1584.8078 0 1478200 -1584.8334 -1584.8334 -96.78619 -104.5829 231.24314 -417.01881 -1584.8334 0 1478300 -1584.834 -1584.834 -61.631752 1.4120296 -75.629189 -110.6781 -1584.834 0 1478400 -1584.834 -1584.834 1.6615731 -13.281913 21.039111 -2.7724786 -1584.834 0 1478500 -1584.834 -1584.834 -1.0246026 -1.3134562 -0.98095736 -0.7793942 -1584.834 0 1478600 -1584.834 -1584.834 0.74238641 0.32165454 1.4608374 0.44466725 -1584.834 0 1478700 -1584.834 -1584.834 0.0018029807 0.052074313 0.035864699 -0.08253007 -1584.834 0 1478800 -1584.834 -1584.834 -0.029684502 -0.038936418 -0.027975751 -0.022141337 -1584.834 0 1478900 -1584.834 -1584.834 7.1891526e-05 0.00043885365 -0.0012134506 0.00099027148 -1584.834 0 1479000 -1584.834 -1584.834 1.2672685e-05 3.4225817e-05 -1.0192291e-05 1.398453e-05 -1584.834 0 1479100 -1584.834 -1584.834 6.1631477e-08 4.3393356e-07 8.4137907e-08 -3.3317704e-07 -1584.834 0 1479179 -1584.834 -1584.834 6.0848169e-09 7.7549067e-09 -1.8475263e-09 1.234707e-08 -1584.834 0 Loop time of 2.07661 on 1 procs for 1043 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 = -1584.80775765 -1584.83402192 -1584.83402192 Force two-norm initial, final = 8.42327 2.73036e-11 Force max component initial, final = 8.04098 1.42292e-11 Final line search alpha, max atom move = 1 1.42292e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.558 | 1.558 | 1.558 | 0.0 | 75.03 Neigh | 0.25912 | 0.25912 | 0.25912 | 0.0 | 12.48 Comm | 0.088931 | 0.088931 | 0.088931 | 0.0 | 4.28 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.05 Other | | 0.1692 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 228 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479179 -1584.4743 -1584.4743 1651.8243 -645.9549 459.62741 5141.8003 -1584.4743 0 1479200 -1584.4869 -1584.4869 -211.91472 -527.23352 -495.61795 387.10731 -1584.4869 0 1479300 -1584.4886 -1584.4886 -40.850003 6.4895011 -44.881164 -84.158347 -1584.4886 0 1479400 -1584.4886 -1584.4886 -0.71861157 -6.0635287 10.726884 -6.8191896 -1584.4886 0 1479500 -1584.4886 -1584.4886 0.58113601 -0.77222083 3.6668832 -1.1512544 -1584.4886 0 1479600 -1584.4886 -1584.4886 0.070638029 -0.37628946 1.6693128 -1.0811092 -1584.4886 0 1479700 -1584.4886 -1584.4886 -0.018755304 0.013894761 -0.052054766 -0.018105906 -1584.4886 0 1479800 -1584.4886 -1584.4886 -5.4988638e-05 0.00010446077 9.7834155e-05 -0.00036726084 -1584.4886 0 1479900 -1584.4886 -1584.4886 -3.2938371e-06 -3.7472857e-06 -3.0200516e-06 -3.114174e-06 -1584.4886 0 1480000 -1584.4886 -1584.4886 1.8949454e-08 5.2782445e-08 7.3473714e-09 -3.2814551e-09 -1584.4886 0 1480001 -1584.4886 -1584.4886 -2.8306934e-08 -3.4589758e-08 -2.7355643e-08 -2.2975401e-08 -1584.4886 0 Loop time of 1.71134 on 1 procs for 822 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 = -1584.47434464 -1584.48858149 -1584.48858149 Force two-norm initial, final = 6.21042 7.91278e-11 Force max component initial, final = 5.92718 3.98818e-11 Final line search alpha, max atom move = 1 3.98818e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3378 | 1.3378 | 1.3378 | 0.0 | 78.17 Neigh | 0.17136 | 0.17136 | 0.17136 | 0.0 | 10.01 Comm | 0.069762 | 0.069762 | 0.069762 | 0.0 | 4.08 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.05 Other | | 0.1314 | | | 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: 59404 ave 59404 max 59404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59404 Ave neighs/atom = 512.103 Neighbor list builds = 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 : 1480001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480001 -1584.2635 -1584.2635 1064.6946 -390.97711 310.71587 3274.345 -1584.2635 0 1480100 -1584.2692 -1584.2692 17.68404 21.947373 12.253694 18.851052 -1584.2692 0 1480200 -1584.2693 -1584.2693 -2.970334 -1.9301209 -4.119468 -2.8614131 -1584.2693 0 1480300 -1584.2693 -1584.2693 -0.13486436 0.24922953 -0.71835877 0.064536159 -1584.2693 0 1480400 -1584.2693 -1584.2693 0.25638609 -0.08676604 0.26958435 0.58633995 -1584.2693 0 1480500 -1584.2693 -1584.2693 0.021496113 0.20079928 -0.1497923 0.013481357 -1584.2693 0 1480600 -1584.2693 -1584.2693 -0.021967554 -0.066574633 0.11045164 -0.10977967 -1584.2693 0 1480700 -1584.2693 -1584.2693 -0.043059283 -0.071724613 0.036522867 -0.093976103 -1584.2693 0 1480749 -1584.2693 -1584.2693 0.0030902155 0.080711467 -0.076188137 0.0047473164 -1584.2693 0 Loop time of 1.23315 on 1 procs for 748 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 = -1584.26346001 -1584.26928763 -1584.26928763 Force two-norm initial, final = 3.95201 0.000128816 Force max component initial, final = 3.77521 9.30705e-05 Final line search alpha, max atom move = 1 9.30705e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93931 | 0.93931 | 0.93931 | 0.0 | 76.17 Neigh | 0.13006 | 0.13006 | 0.13006 | 0.0 | 10.55 Comm | 0.047383 | 0.047383 | 0.047383 | 0.0 | 3.84 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.06 Other | | 0.1154 | | | 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: 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 = 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 : 1480749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480749 -1584.1733 -1584.1733 492.1528 -92.496786 151.79072 1417.1645 -1584.1733 0 1480800 -1584.1744 -1584.1744 -24.631867 -23.855222 -158.44566 108.40528 -1584.1744 0 1480900 -1584.1744 -1584.1744 0.78104763 -3.2164774 1.7612611 3.7983592 -1584.1744 0 1481000 -1584.1744 -1584.1744 -1.5538965 -1.7798615 -3.0368718 0.15504393 -1584.1744 0 1481100 -1584.1744 -1584.1744 -0.13928975 -0.12485943 -0.134089 -0.15892082 -1584.1744 0 1481200 -1584.1744 -1584.1744 -0.0010079382 -0.0025685113 -0.0067987983 0.006343495 -1584.1744 0 1481300 -1584.1744 -1584.1744 -1.1304266e-05 -0.00010096645 0.00052534997 -0.00045829632 -1584.1744 0 1481400 -1584.1744 -1584.1744 -2.6185313e-07 4.8741986e-07 -2.586134e-06 1.3131547e-06 -1584.1744 0 1481480 -1584.1744 -1584.1744 1.6027221e-08 5.9846974e-09 3.0973438e-08 1.1123528e-08 -1584.1744 0 Loop time of 1.28738 on 1 procs for 731 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 = -1584.17331996 -1584.17442981 -1584.17442981 Force two-norm initial, final = 1.70428 4.45552e-11 Force max component initial, final = 1.63415 3.57177e-11 Final line search alpha, max atom move = 1 3.57177e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96041 | 0.96041 | 0.96041 | 0.0 | 74.60 Neigh | 0.15524 | 0.15524 | 0.15524 | 0.0 | 12.06 Comm | 0.051312 | 0.051312 | 0.051312 | 0.0 | 3.99 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.06 Other | | 0.1195 | | | 9.28 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: 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 = 150 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481480 -1584.2037 -1584.2037 -166.33918 8.4437081 -47.713846 -459.7474 -1584.2037 0 1481500 -1584.2038 -1584.2038 26.413909 -46.224686 42.533644 82.932769 -1584.2038 0 1481600 -1584.2038 -1584.2038 0.064658545 0.43102056 0.74465355 -0.98169847 -1584.2038 0 1481700 -1584.2038 -1584.2038 0.29456926 -0.27932188 0.83774354 0.32528612 -1584.2038 0 1481800 -1584.2038 -1584.2038 0.027834601 0.12037452 -0.025799874 -0.011070843 -1584.2038 0 1481900 -1584.2038 -1584.2038 -4.0712163e-05 0.00035434274 -0.00037076616 -0.00010571308 -1584.2038 0 1482000 -1584.2038 -1584.2038 -2.0623315e-07 -2.4051579e-07 -4.0448033e-08 -3.3773562e-07 -1584.2038 0 1482100 -1584.2038 -1584.2038 -3.9894292e-07 -3.3873871e-07 -6.0681162e-07 -2.5127842e-07 -1584.2038 0 1482125 -1584.2038 -1584.2038 4.6044417e-08 -3.973583e-08 -3.0645749e-08 2.0851483e-07 -1584.2038 0 Loop time of 1.13293 on 1 procs for 645 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 = -1584.20372543 -1584.20382976 -1584.20382976 Force two-norm initial, final = 0.548594 3.10152e-10 Force max component initial, final = 0.53017 2.40454e-10 Final line search alpha, max atom move = 1 2.40454e-10 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88312 | 0.88312 | 0.88312 | 0.0 | 77.95 Neigh | 0.11103 | 0.11103 | 0.11103 | 0.0 | 9.80 Comm | 0.038946 | 0.038946 | 0.038946 | 0.0 | 3.44 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.05 Other | | 0.09904 | | | 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: 59456 ave 59456 max 59456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59456 Ave neighs/atom = 512.552 Neighbor list builds = 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 : 1482125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482125 -1584.3547 -1584.3547 -675.41155 307.65923 -189.03849 -2144.8554 -1584.3547 0 1482200 -1584.3573 -1584.3573 -5.4501164 70.353746 -92.004707 5.3006116 -1584.3573 0 1482300 -1584.3574 -1584.3574 7.5006511 8.9380023 -3.0152037 16.579155 -1584.3574 0 1482400 -1584.3574 -1584.3574 -0.39562656 -2.0174371 1.1193604 -0.28880294 -1584.3574 0 1482500 -1584.3574 -1584.3574 0.96580348 0.92933521 0.60153035 1.3665449 -1584.3574 0 1482600 -1584.3574 -1584.3574 -0.014947029 0.032077152 -0.039316206 -0.037602033 -1584.3574 0 1482700 -1584.3574 -1584.3574 4.2222396e-05 -0.0055045744 0.0063667018 -0.00073546021 -1584.3574 0 1482800 -1584.3574 -1584.3574 -0.00013250831 -1.5468077e-05 -0.00054139827 0.00015934142 -1584.3574 0 1482900 -1584.3574 -1584.3574 -7.7424089e-08 7.7256067e-08 -1.3985404e-08 -2.9554293e-07 -1584.3574 0 1482958 -1584.3574 -1584.3574 -2.2276532e-07 -1.7563526e-07 -3.7330789e-07 -1.1935283e-07 -1584.3574 0 Loop time of 1.38605 on 1 procs for 833 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1584.35469353 -1584.35738533 -1584.35738533 Force two-norm initial, final = 2.59719 5.43329e-10 Force max component initial, final = 2.47335 4.30449e-10 Final line search alpha, max atom move = 1 4.30449e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0348 | 1.0348 | 1.0348 | 0.0 | 74.65 Neigh | 0.16914 | 0.16914 | 0.16914 | 0.0 | 12.20 Comm | 0.053856 | 0.053856 | 0.053856 | 0.0 | 3.89 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.06 Other | | 0.1273 | | | 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: 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 = 164 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482958 -1584.6271 -1584.6271 -1269.7563 468.99952 -377.73717 -3900.5314 -1584.6271 0 1483000 -1584.6354 -1584.6354 -32.129948 -14.875091 -86.591435 5.0766826 -1584.6354 0 1483100 -1584.636 -1584.636 10.981635 42.44118 -15.418087 5.9218111 -1584.636 0 1483200 -1584.636 -1584.636 -0.97253366 0.95573722 -2.7083674 -1.1649708 -1584.636 0 1483300 -1584.636 -1584.636 1.244937 0.17851921 1.9848286 1.5714632 -1584.636 0 1483400 -1584.636 -1584.636 -0.071204065 -0.037416852 -0.12722328 -0.048972063 -1584.636 0 1483500 -1584.636 -1584.636 -0.0036685613 0.0056705233 -0.018096533 0.0014203253 -1584.636 0 1483600 -1584.636 -1584.636 -0.00036153528 -9.2579291e-05 -0.00046470434 -0.00052732221 -1584.636 0 1483619 -1584.636 -1584.636 4.1688965e-05 5.0116282e-05 2.6194144e-05 4.8756468e-05 -1584.636 0 Loop time of 1.25563 on 1 procs for 661 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 = -1584.6270743 -1584.63595788 -1584.63595788 Force two-norm initial, final = 4.70886 1.08873e-07 Force max component initial, final = 4.49754 5.77768e-08 Final line search alpha, max atom move = 1 5.77768e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88112 | 0.88112 | 0.88112 | 0.0 | 70.17 Neigh | 0.21525 | 0.21525 | 0.21525 | 0.0 | 17.14 Comm | 0.053413 | 0.053413 | 0.053413 | 0.0 | 4.25 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.05 Other | | 0.105 | | | 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: 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 = 143 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483619 -1585.0216 -1585.0216 -1801.6036 629.07605 -496.8857 -5537.001 -1585.0216 0 1483700 -1585.0395 -1585.0395 -55.801912 31.905737 37.693099 -237.00457 -1585.0395 0 1483800 -1585.04 -1585.04 -2.2566982 -2.9203915 -1.7703464 -2.0793568 -1585.04 0 1483900 -1585.04 -1585.04 -0.76653844 -0.74945648 2.3160173 -3.8661761 -1585.04 0 1484000 -1585.04 -1585.04 0.17253727 0.072299788 -0.056625569 0.5019376 -1585.04 0 1484100 -1585.04 -1585.04 0.068440688 0.23875726 -0.0581532 0.024718009 -1585.04 0 1484200 -1585.04 -1585.04 0.0018486748 0.006430162 0.0019737907 -0.0028579284 -1585.04 0 1484300 -1585.04 -1585.04 -0.00025829449 -0.001478464 -0.00028144826 0.00098502883 -1585.04 0 1484349 -1585.04 -1585.04 5.7068057e-07 0.00012624482 -0.00012530031 7.6752702e-07 -1585.04 0 Loop time of 1.23691 on 1 procs for 730 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 = -1585.02163798 -1585.04002594 -1585.04002594 Force two-norm initial, final = 6.6776 2.15446e-07 Force max component initial, final = 6.38348 1.45508e-07 Final line search alpha, max atom move = 1 1.45508e-07 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92377 | 0.92377 | 0.92377 | 0.0 | 74.68 Neigh | 0.14988 | 0.14988 | 0.14988 | 0.0 | 12.12 Comm | 0.0477 | 0.0477 | 0.0477 | 0.0 | 3.86 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.06 Other | | 0.1146 | | | 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: 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 = 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 : 1484349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484349 -1585.5391 -1585.5391 -2310.4726 743.28195 -643.12585 -7031.5739 -1585.5391 0 1484400 -1585.5686 -1585.5686 124.12274 106.14501 108.20789 158.01531 -1585.5686 0 1484500 -1585.5695 -1585.5695 -230.51347 -554.25824 -28.263636 -109.01852 -1585.5695 0 1484600 -1585.5696 -1585.5696 0.93470369 1.1218522 1.0711731 0.61108572 -1585.5696 0 1484700 -1585.5696 -1585.5696 1.0310724 -0.40375548 1.6934397 1.8035328 -1585.5696 0 1484800 -1585.5696 -1585.5696 -0.038396579 0.45740216 -0.34779954 -0.22479236 -1585.5696 0 1484900 -1585.5696 -1585.5696 0.16002091 -0.041294983 0.21303405 0.30832367 -1585.5696 0 1485000 -1585.5696 -1585.5696 -0.013812249 0.042917497 -0.078305411 -0.006048831 -1585.5696 0 1485100 -1585.5696 -1585.5696 -0.00013270651 0.0022238327 0.0054178676 -0.0080398199 -1585.5696 0 1485200 -1585.5696 -1585.5696 3.046571e-05 0.00098290664 3.5265033e-05 -0.00092677454 -1585.5696 0 1485300 -1585.5696 -1585.5696 -1.0060572e-05 -2.7544789e-05 -1.727731e-06 -9.0919652e-07 -1585.5696 0 1485376 -1585.5696 -1585.5696 6.802663e-08 1.7277662e-07 1.1738166e-07 -8.6078393e-08 -1585.5696 0 Loop time of 1.7914 on 1 procs for 1027 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 = -1585.53907383 -1585.56959227 -1585.56959227 Force two-norm initial, final = 8.48019 4.696e-10 Force max component initial, final = 8.1047 1.9908e-10 Final line search alpha, max atom move = 1 1.9908e-10 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3316 | 1.3316 | 1.3316 | 0.0 | 74.33 Neigh | 0.22202 | 0.22202 | 0.22202 | 0.0 | 12.39 Comm | 0.069356 | 0.069356 | 0.069356 | 0.0 | 3.87 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.06 Other | | 0.1671 | | | 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: 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 = 208 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 : 1485376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485376 -1586.1759 -1586.1759 -2745.28 919.2265 -766.91835 -8388.1483 -1586.1759 0 1485400 -1586.2156 -1586.2156 -429.04734 -574.25896 -358.14082 -354.74223 -1586.2156 0 1485500 -1586.2205 -1586.2205 8.7238005 3.1952255 8.2296786 14.746497 -1586.2205 0 1485600 -1586.2206 -1586.2206 -4.5031807 -8.7397404 2.3763969 -7.1461985 -1586.2206 0 1485700 -1586.2206 -1586.2206 5.5928366 6.4000557 18.192459 -7.8140055 -1586.2206 0 1485800 -1586.2206 -1586.2206 2.4380657 1.0149561 2.6320833 3.6671577 -1586.2206 0 1485900 -1586.2206 -1586.2206 -0.035653876 -0.35780975 0.15368753 0.097160597 -1586.2206 0 1486000 -1586.2206 -1586.2206 -0.13792597 -0.084656393 -0.18603811 -0.1430834 -1586.2206 0 1486100 -1586.2206 -1586.2206 -0.0029043686 0.0059646495 -0.0087128134 -0.005964942 -1586.2206 0 1486200 -1586.2206 -1586.2206 -0.0043017128 -0.005341564 -0.0043766926 -0.0031868818 -1586.2206 0 1486300 -1586.2206 -1586.2206 -0.00010720968 -0.00031297494 -0.00016270216 0.00015404805 -1586.2206 0 1486331 -1586.2206 -1586.2206 0.00015263097 0.00083694374 -0.00081282772 0.0004337769 -1586.2206 0 Loop time of 1.72209 on 1 procs for 955 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 = -1586.17590984 -1586.22061072 -1586.22061072 Force two-norm initial, final = 10.125 1.51285e-06 Force max component initial, final = 9.66553 9.64009e-07 Final line search alpha, max atom move = 1 9.64009e-07 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2592 | 1.2592 | 1.2592 | 0.0 | 73.12 Neigh | 0.24563 | 0.24563 | 0.24563 | 0.0 | 14.26 Comm | 0.063875 | 0.063875 | 0.063875 | 0.0 | 3.71 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.06 Other | | 0.1521 | | | 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: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 224 Dangerous builds = 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 : 1486331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486331 -1586.9208 -1586.9208 -3119.3097 1018.9268 -872.3387 -9504.5173 -1586.9208 0 1486400 -1586.9781 -1586.9781 -282.12162 -959.0262 655.99267 -543.33131 -1586.9781 0 1486500 -1586.9796 -1586.9796 -4.1836637 78.177209 -9.2989564 -81.429244 -1586.9796 0 1486600 -1586.9796 -1586.9796 -33.887893 -0.60803031 -85.542704 -15.512946 -1586.9796 0 1486700 -1586.9796 -1586.9796 -2.7352277 -2.7939829 -1.2378181 -4.1738821 -1586.9796 0 1486800 -1586.9796 -1586.9796 -0.28299137 -0.89583036 -0.55744558 0.60430184 -1586.9796 0 1486900 -1586.9796 -1586.9796 0.17650715 0.81647468 -0.24994722 -0.037005998 -1586.9796 0 1486972 -1586.9796 -1586.9796 0.01903993 0.06740875 0.026881949 -0.03717091 -1586.9796 0 Loop time of 1.42084 on 1 procs for 641 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 = -1586.92082993 -1586.9796032 -1586.9796032 Force two-norm initial, final = 11.4757 0.00010477 Force max component initial, final = 10.9482 7.76115e-05 Final line search alpha, max atom move = 1 7.76115e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95818 | 0.95818 | 0.95818 | 0.0 | 67.44 Neigh | 0.26509 | 0.26509 | 0.26509 | 0.0 | 18.66 Comm | 0.081562 | 0.081562 | 0.081562 | 0.0 | 5.74 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.05 Other | | 0.1152 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1486972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486972 -1587.7488 -1587.7488 -3446.5367 1039.2298 -979.75171 -10399.088 -1587.7488 0 1487000 -1587.8122 -1587.8122 -460.05437 -733.99532 -297.74179 -348.42601 -1587.8122 0 1487100 -1587.819 -1587.819 -11.02857 30.17225 -3.4359432 -59.822017 -1587.819 0 1487200 -1587.8191 -1587.8191 -14.575567 23.446335 -38.639824 -28.533211 -1587.8191 0 1487300 -1587.8191 -1587.8191 9.897398 21.135657 5.9401202 2.6164171 -1587.8191 0 1487400 -1587.8191 -1587.8191 -0.60170027 -2.3965476 0.18495645 0.40649036 -1587.8191 0 1487500 -1587.8191 -1587.8191 -0.32762768 1.5488599 -0.99714388 -1.5345991 -1587.8191 0 1487600 -1587.8191 -1587.8191 0.28752498 0.05643448 0.49476263 0.31137784 -1587.8191 0 1487700 -1587.8191 -1587.8191 0.0018214157 -0.018167421 0.0098276464 0.013804022 -1587.8191 0 1487800 -1587.8191 -1587.8191 7.9494099e-05 9.8657665e-05 9.9916947e-06 0.00012983294 -1587.8191 0 1487900 -1587.8191 -1587.8191 2.7482531e-06 4.9053543e-05 -2.5319129e-05 -1.5489654e-05 -1587.8191 0 1488000 -1587.8191 -1587.8191 -1.3809386e-07 -2.2916683e-07 -8.3708339e-08 -1.0140641e-07 -1587.8191 0 1488020 -1587.8191 -1587.8191 7.7326036e-09 -9.9089842e-09 -1.5679881e-08 4.8786675e-08 -1587.8191 0 Loop time of 2.76061 on 1 procs for 1048 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 = -1587.74877501 -1587.81913197 -1587.81913197 Force two-norm initial, final = 12.5423 9.51671e-11 Force max component initial, final = 11.974 5.61781e-11 Final line search alpha, max atom move = 1 5.61781e-11 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0257 | 2.0257 | 2.0257 | 0.0 | 73.38 Neigh | 0.3977 | 0.3977 | 0.3977 | 0.0 | 14.41 Comm | 0.075029 | 0.075029 | 0.075029 | 0.0 | 2.72 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.04 Other | | 0.2607 | | | 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: 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 = 248 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 : 1488020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488020 -1588.6116 -1588.6116 -3519.1748 998.70109 -1098.6365 -10457.589 -1588.6116 0 1488100 -1588.6832 -1588.6832 86.621527 111.85157 -41.973073 189.98609 -1588.6832 0 1488200 -1588.6846 -1588.6846 -5.0695298 12.516083 -21.389847 -6.3348257 -1588.6846 0 1488300 -1588.6846 -1588.6846 -4.579381 -5.7707385 -0.24486914 -7.7225354 -1588.6846 0 1488400 -1588.6846 -1588.6846 6.344094 8.0483786 20.045627 -9.0617236 -1588.6846 0 1488500 -1588.6846 -1588.6846 0.33776257 0.42069469 0.76599623 -0.1734032 -1588.6846 0 1488600 -1588.6846 -1588.6846 0.17219315 0.6791908 0.44975188 -0.61236324 -1588.6846 0 1488700 -1588.6846 -1588.6846 -0.27851839 0.021033109 -0.17660931 -0.67997898 -1588.6846 0 1488800 -1588.6846 -1588.6846 -0.037441546 0.34808134 0.1102374 -0.57064338 -1588.6846 0 1488900 -1588.6846 -1588.6846 -0.18357892 0.017423841 -0.17345327 -0.39470732 -1588.6846 0 1489000 -1588.6846 -1588.6846 0.072185146 0.13625025 0.081607394 -0.0013022003 -1588.6846 0 1489100 -1588.6846 -1588.6846 0.0071495659 0.06424396 -0.012634964 -0.030160299 -1588.6846 0 1489200 -1588.6846 -1588.6846 -0.0065774359 0.0078478009 -0.041587333 0.014007225 -1588.6846 0 1489300 -1588.6846 -1588.6846 0.00055112565 0.0011322601 0.00031529076 0.00020582608 -1588.6846 0 1489400 -1588.6846 -1588.6846 -0.00010829667 -0.00010019639 -0.0001276802 -9.7013418e-05 -1588.6846 0 1489500 -1588.6846 -1588.6846 -5.2968469e-07 -4.5721633e-07 -2.6743304e-07 -8.644047e-07 -1588.6846 0 1489587 -1588.6846 -1588.6846 2.3453851e-07 2.8588334e-07 -3.5078425e-08 4.5281062e-07 -1588.6846 0 Loop time of 2.97205 on 1 procs for 1567 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 = -1588.611592 -1588.6846412 -1588.6846412 Force two-norm initial, final = 12.6302 6.18433e-10 Force max component initial, final = 12.0364 5.21204e-10 Final line search alpha, max atom move = 1 5.21204e-10 Iterations, force evaluations = 1567 3134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2314 | 2.2314 | 2.2314 | 0.0 | 75.08 Neigh | 0.3173 | 0.3173 | 0.3173 | 0.0 | 10.68 Comm | 0.12479 | 0.12479 | 0.12479 | 0.0 | 4.20 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.01 Modify | 0.0018172 | 0.0018172 | 0.0018172 | 0.0 | 0.06 Other | | 0.2964 | | | 9.97 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 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 : 1489587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489587 -1589.4231 -1589.4231 -3221.1722 936.66391 -1077.7037 -9522.4768 -1589.4231 0 1489600 -1589.4734 -1589.4734 -11.366434 -410.21494 216.17365 159.94199 -1589.4734 0 1489700 -1589.484 -1589.484 98.757441 -341.66294 197.86015 440.07511 -1589.484 0 1489800 -1589.4847 -1589.4847 1.7450167 0.47636126 -0.64043836 5.3991273 -1589.4847 0 1489900 -1589.4847 -1589.4847 -3.228918 2.4349114 -26.784301 14.662636 -1589.4847 0 1490000 -1589.4847 -1589.4847 1.4109099 2.1357891 -0.14222801 2.2391685 -1589.4847 0 1490100 -1589.4847 -1589.4847 -0.17221443 -0.18218823 -0.50192759 0.16747254 -1589.4847 0 1490200 -1589.4847 -1589.4847 -0.13870564 0.28047011 0.31014137 -1.0067284 -1589.4847 0 1490288 -1589.4847 -1589.4847 -0.059472748 0.14084747 -0.03136158 -0.28790414 -1589.4847 0 Loop time of 1.44578 on 1 procs for 701 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 = -1589.42314302 -1589.48468376 -1589.48468376 Force two-norm initial, final = 11.522 0.000428895 Force max component initial, final = 10.9556 0.000331258 Final line search alpha, max atom move = 1 0.000331258 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99138 | 0.99138 | 0.99138 | 0.0 | 68.57 Neigh | 0.25745 | 0.25745 | 0.25745 | 0.0 | 17.81 Comm | 0.067627 | 0.067627 | 0.067627 | 0.0 | 4.68 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.05 Other | | 0.1284 | | | 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 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 : 1490288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490288 -1590.0566 -1590.0566 -2446.3405 780.74184 -910.16649 -7209.597 -1590.0566 0 1490300 -1590.0856 -1590.0856 -296.43309 -163.17811 -492.75104 -233.37012 -1590.0856 0 1490400 -1590.0919 -1590.0919 19.430548 175.91915 -130.91318 13.285669 -1590.0919 0 1490500 -1590.092 -1590.092 -4.7755517 -0.87823005 -9.1237966 -4.3246285 -1590.092 0 1490600 -1590.092 -1590.092 18.254717 33.073941 5.4968635 16.193345 -1590.092 0 1490700 -1590.092 -1590.092 -0.46831949 0.48456875 -2.3038393 0.41431207 -1590.092 0 1490800 -1590.092 -1590.092 0.16331133 0.14969186 0.31869437 0.021547769 -1590.092 0 1490900 -1590.092 -1590.092 -0.20056908 -0.086276183 -0.40932862 -0.10610244 -1590.092 0 1490952 -1590.092 -1590.092 -0.080938604 0.08345488 -0.056025812 -0.27024488 -1590.092 0 Loop time of 1.45975 on 1 procs for 664 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 = -1590.05661997 -1590.09200913 -1590.09200913 Force two-norm initial, final = 8.75178 0.000486328 Force max component initial, final = 8.29162 0.000310823 Final line search alpha, max atom move = 1 0.000310823 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0368 | 1.0368 | 1.0368 | 0.0 | 71.02 Neigh | 0.23309 | 0.23309 | 0.23309 | 0.0 | 15.97 Comm | 0.061264 | 0.061264 | 0.061264 | 0.0 | 4.20 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.05 Other | | 0.1277 | | | 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: 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 = 176 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490952 -1590.3627 -1590.3627 -1151.3436 528.50821 -576.62254 -3405.9166 -1590.3627 0 1491000 -1590.37 -1590.37 -266.28607 -337.62778 -133.22471 -328.00573 -1590.37 0 1491100 -1590.3704 -1590.3704 -19.388223 -19.79599 -12.222353 -26.146327 -1590.3704 0 1491200 -1590.3704 -1590.3704 1.3692536 7.0099361 -0.42347263 -2.4787028 -1590.3704 0 1491300 -1590.3704 -1590.3704 -0.66350151 -1.2592542 -0.67205964 -0.059190677 -1590.3704 0 1491400 -1590.3704 -1590.3704 -0.015938659 -0.0056111822 -0.018407914 -0.023796881 -1590.3704 0 1491462 -1590.3704 -1590.3704 -0.0098231712 -0.010390731 -0.012847922 -0.0062308606 -1590.3704 0 Loop time of 1.111 on 1 procs for 510 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 = -1590.36269916 -1590.37037325 -1590.37037325 Force two-norm initial, final = 4.18072 2.17435e-05 Force max component initial, final = 3.91605 1.47712e-05 Final line search alpha, max atom move = 1 1.47712e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7615 | 0.7615 | 0.7615 | 0.0 | 68.54 Neigh | 0.21952 | 0.21952 | 0.21952 | 0.0 | 19.76 Comm | 0.040217 | 0.040217 | 0.040217 | 0.0 | 3.62 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.09 Other | | 0.0886 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 160 Dangerous builds = 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 : 1491462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491462 -1590.2375 -1590.2375 569.05142 212.93226 -125.70205 1619.9241 -1590.2375 0 1491500 -1590.2391 -1590.2391 -71.357492 -67.203011 -80.180289 -66.689177 -1590.2391 0 1491600 -1590.2392 -1590.2392 -9.9319931 2.0178352 -22.00774 -9.806075 -1590.2392 0 1491700 -1590.2392 -1590.2392 -1.9860025 -2.1026109 -2.3585698 -1.4968267 -1590.2392 0 1491800 -1590.2392 -1590.2392 -0.066622406 -0.21704661 -0.092738848 0.10991824 -1590.2392 0 1491900 -1590.2392 -1590.2392 -0.83117454 -0.77667746 -0.80733734 -0.90950882 -1590.2392 0 1492000 -1590.2392 -1590.2392 0.059392848 0.026680306 0.023345503 0.12815273 -1590.2392 0 1492017 -1590.2392 -1590.2392 0.056728857 0.020301342 0.022949092 0.12693614 -1590.2392 0 Loop time of 1.04877 on 1 procs for 555 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 = -1590.23751972 -1590.23915622 -1590.23915622 Force two-norm initial, final = 1.96222 0.000154414 Force max component initial, final = 1.86233 0.000145929 Final line search alpha, max atom move = 1 0.000145929 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7821 | 0.7821 | 0.7821 | 0.0 | 74.57 Neigh | 0.12573 | 0.12573 | 0.12573 | 0.0 | 11.99 Comm | 0.040085 | 0.040085 | 0.040085 | 0.0 | 3.82 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.06 Other | | 0.1001 | | | 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: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 108 Dangerous builds = 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 : 1492017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492017 -1589.6982 -1589.6982 2328.901 -110.45737 363.19784 6733.9624 -1589.6982 0 1492100 -1589.7247 -1589.7247 103.91421 -113.90204 -38.375336 464.02002 -1589.7247 0 1492200 -1589.7251 -1589.7251 49.330877 28.562432 109.60343 9.8267669 -1589.7251 0 1492300 -1589.7251 -1589.7251 16.374026 24.959339 22.18055 1.9821893 -1589.7251 0 1492400 -1589.7251 -1589.7251 -0.16049479 -0.10957058 -0.11500429 -0.25690951 -1589.7251 0 1492500 -1589.7251 -1589.7251 -0.0090033224 -0.0092294972 -0.0033970293 -0.014383441 -1589.7251 0 1492600 -1589.7251 -1589.7251 -0.0065323098 -0.010752182 -0.0090218943 0.00017714671 -1589.7251 0 1492700 -1589.7251 -1589.7251 -2.2902791e-05 -3.7521257e-05 5.5456849e-05 -8.6643964e-05 -1589.7251 0 1492750 -1589.7251 -1589.7251 -6.3053913e-06 -8.3268902e-06 -5.9804511e-06 -4.6088325e-06 -1589.7251 0 Loop time of 1.51037 on 1 procs for 733 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 = -1589.69818639 -1589.7250738 -1589.7250738 Force two-norm initial, final = 8.08259 1.47336e-08 Force max component initial, final = 7.74208 9.57644e-09 Final line search alpha, max atom move = 1 9.57644e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.02 | 1.02 | 1.02 | 0.0 | 67.53 Neigh | 0.29199 | 0.29199 | 0.29199 | 0.0 | 19.33 Comm | 0.071851 | 0.071851 | 0.071851 | 0.0 | 4.76 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.06 Other | | 0.1255 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 234 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 : 1492750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492750 -1588.8799 -1588.8799 3620.5132 -572.10259 730.41723 10703.225 -1588.8799 0 1492800 -1588.9415 -1588.9415 -88.966903 -58.021737 -192.68324 -16.195735 -1588.9415 0 1492900 -1588.9441 -1588.9441 14.060456 -6.6644012 35.617878 13.227892 -1588.9441 0 1493000 -1588.9442 -1588.9442 0.11158781 50.407796 -41.639952 -8.4330806 -1588.9442 0 1493100 -1588.9442 -1588.9442 2.5450932 2.3587783 4.3066503 0.96985096 -1588.9442 0 1493200 -1588.9442 -1588.9442 -0.7853431 -0.37546724 -1.6911564 -0.28940568 -1588.9442 0 1493300 -1588.9442 -1588.9442 -0.22381986 0.090824308 -1.835889 1.0736052 -1588.9442 0 1493349 -1588.9442 -1588.9442 0.1224486 0.0072294189 -0.29605872 0.65617509 -1588.9442 0 Loop time of 1.52342 on 1 procs for 599 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 = -1588.87991806 -1588.94418109 -1588.94418109 Force two-norm initial, final = 12.8653 0.000983946 Force max component initial, final = 12.3083 0.000754519 Final line search alpha, max atom move = 1 0.000754519 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0235 | 1.0235 | 1.0235 | 0.0 | 67.18 Neigh | 0.27448 | 0.27448 | 0.27448 | 0.0 | 18.02 Comm | 0.089035 | 0.089035 | 0.089035 | 0.0 | 5.84 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.05 Other | | 0.1356 | | | 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: 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 = 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 : 1493349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493349 -1587.9462 -1587.9462 4334.7289 -767.93198 917.23498 12854.884 -1587.9462 0 1493400 -1588.0332 -1588.0332 -193.44276 246.81186 -220.66139 -606.47874 -1588.0332 0 1493500 -1588.0358 -1588.0358 -71.712791 -61.060181 -86.496991 -67.581201 -1588.0358 0 1493600 -1588.0358 -1588.0358 18.727193 18.123175 36.403839 1.6545638 -1588.0358 0 1493700 -1588.0358 -1588.0358 2.1178919 2.2277743 2.3309985 1.794903 -1588.0358 0 1493800 -1588.0358 -1588.0358 0.11593681 -1.6864791 4.3773692 -2.3430796 -1588.0358 0 1493900 -1588.0358 -1588.0358 0.56147946 1.2536423 -0.015963446 0.44675951 -1588.0358 0 1494000 -1588.0358 -1588.0358 0.023809886 -0.17019556 -0.029294466 0.27091968 -1588.0358 0 1494077 -1588.0358 -1588.0358 -0.0076316553 0.0069239804 -0.051639889 0.021820943 -1588.0358 0 Loop time of 1.64271 on 1 procs for 728 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 = -1587.94619025 -1588.03584146 -1588.03584146 Force two-norm initial, final = 15.4555 7.24697e-05 Force max component initial, final = 14.7878 5.94258e-05 Final line search alpha, max atom move = 1 5.94258e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1614 | 1.1614 | 1.1614 | 0.0 | 70.70 Neigh | 0.25898 | 0.25898 | 0.25898 | 0.0 | 15.77 Comm | 0.086013 | 0.086013 | 0.086013 | 0.0 | 5.24 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.05 Other | | 0.1353 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1494077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494077 -1587.0175 -1587.0175 4447.8463 -993.27102 971.55734 13365.253 -1587.0175 0 1494100 -1587.1033 -1587.1033 -242.16262 -193.79427 -195.53296 -337.16063 -1587.1033 0 1494200 -1587.1121 -1587.1121 -705.59451 -378.24813 -1205.1923 -533.34314 -1587.1121 0 1494300 -1587.1125 -1587.1125 -93.08253 -79.089386 -109.96394 -90.194266 -1587.1125 0 1494400 -1587.1125 -1587.1125 -9.6461378 5.2199859 -24.309218 -9.8491814 -1587.1125 0 1494500 -1587.1125 -1587.1125 1.4523488 0.66017424 -0.35029246 4.0471645 -1587.1125 0 1494600 -1587.1125 -1587.1125 -0.6981475 -1.146831 -0.89220482 -0.05540671 -1587.1125 0 1494700 -1587.1125 -1587.1125 -0.40329133 -0.26199296 -0.76186486 -0.18601618 -1587.1125 0 1494800 -1587.1125 -1587.1125 -0.31084194 -0.33461524 -0.34693316 -0.25097741 -1587.1125 0 1494900 -1587.1125 -1587.1125 2.0252646e-05 -0.00049270817 0.00058222598 -2.8759871e-05 -1587.1125 0 1495000 -1587.1125 -1587.1125 2.4001995e-05 6.4248234e-05 -1.9580633e-05 2.7338383e-05 -1587.1125 0 1495100 -1587.1125 -1587.1125 -4.6964662e-06 -7.3475205e-06 -3.8517482e-06 -2.8901298e-06 -1587.1125 0 1495200 -1587.1125 -1587.1125 6.6727916e-08 1.1887781e-07 5.6336023e-08 2.496992e-08 -1587.1125 0 1495300 -1587.1125 -1587.1125 -3.7634766e-08 -1.424698e-08 -7.5280541e-08 -2.3376777e-08 -1587.1125 0 1495400 -1587.1125 -1587.1125 -1.7104874e-08 -3.7470602e-08 -1.0236633e-08 -3.6073877e-09 -1587.1125 0 1495412 -1587.1125 -1587.1125 3.9695858e-08 3.7839893e-08 3.2178228e-08 4.9069454e-08 -1587.1125 0 Loop time of 3.94997 on 1 procs for 1335 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 = -1587.01745418 -1587.11247633 -1587.11247633 Force two-norm initial, final = 16.0797 8.17045e-11 Force max component initial, final = 15.3814 5.64685e-11 Final line search alpha, max atom move = 1 5.64685e-11 Iterations, force evaluations = 1335 2670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8785 | 2.8785 | 2.8785 | 0.0 | 72.87 Neigh | 0.39583 | 0.39583 | 0.39583 | 0.0 | 10.02 Comm | 0.19095 | 0.19095 | 0.19095 | 0.0 | 4.83 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.01 Modify | 0.018108 | 0.018108 | 0.018108 | 0.0 | 0.46 Other | | 0.4662 | | | 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: 59599 ave 59599 max 59599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59599 Ave neighs/atom = 513.784 Neighbor list builds = 245 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 : 1495412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495412 -1587.5748 -1587.5748 -2059.6268 -432.11383 408.67862 -6155.4453 -1587.5748 0 1495500 -1587.5983 -1587.5983 -74.761977 12.314017 -8.4252434 -228.1747 -1587.5983 0 1495600 -1587.5987 -1587.5987 -8.6794035 -5.8105781 -1.527432 -18.7002 -1587.5987 0 1495700 -1587.5988 -1587.5988 2.5093327 3.8544442 0.47228184 3.2012721 -1587.5988 0 1495800 -1587.5988 -1587.5988 -0.82851704 -0.4878784 -2.5131437 0.515471 -1587.5988 0 1495900 -1587.5988 -1587.5988 -0.17189263 -0.12703317 -0.17338847 -0.21525626 -1587.5988 0 1496000 -1587.5988 -1587.5988 0.018935047 0.042597226 0.0086471413 0.0055607735 -1587.5988 0 1496100 -1587.5988 -1587.5988 5.9458745e-07 -0.00033336246 0.00017617837 0.00015896785 -1587.5988 0 1496200 -1587.5988 -1587.5988 4.5829025e-08 4.494006e-08 8.3785354e-08 8.761663e-09 -1587.5988 0 1496225 -1587.5988 -1587.5988 8.9561852e-09 1.0001511e-08 1.438038e-08 2.4866641e-09 -1587.5988 0 Loop time of 1.51066 on 1 procs for 813 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 = -1587.57483098 -1587.5987578 -1587.5987578 Force two-norm initial, final = 7.39745 4.99293e-11 Force max component initial, final = 7.08717 1.65526e-11 Final line search alpha, max atom move = 1 1.65526e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1243 | 1.1243 | 1.1243 | 0.0 | 74.43 Neigh | 0.19055 | 0.19055 | 0.19055 | 0.0 | 12.61 Comm | 0.065456 | 0.065456 | 0.065456 | 0.0 | 4.33 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.06 Other | | 0.1292 | | | 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: 59639 ave 59639 max 59639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59639 Ave neighs/atom = 514.129 Neighbor list builds = 163 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 : 1496225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496225 -1586.6669 -1586.6669 4039.0359 -1292.5354 1116.7739 12292.869 -1586.6669 0 1496300 -1586.7472 -1586.7472 53.359264 81.878056 76.765931 1.4338048 -1586.7472 0 1496400 -1586.7481 -1586.7481 -91.174614 -47.412849 -147.38022 -78.730772 -1586.7481 0 1496500 -1586.7481 -1586.7481 5.7915823 13.446906 -11.74208 15.669921 -1586.7481 0 1496600 -1586.7481 -1586.7481 -4.4585364 -6.8607415 -2.3311562 -4.1837114 -1586.7481 0 1496700 -1586.7481 -1586.7481 0.084128877 0.41152484 -0.15551001 -0.0036281955 -1586.7481 0 1496800 -1586.7481 -1586.7481 -0.0024005241 0.0028481814 -0.016947324 0.00689757 -1586.7481 0 1496900 -1586.7481 -1586.7481 -0.0060811186 -0.0063830232 -0.0069180425 -0.0049422903 -1586.7481 0 1497000 -1586.7481 -1586.7481 -1.0148037e-06 -6.4550897e-07 -1.282879e-06 -1.116023e-06 -1586.7481 0 1497100 -1586.7481 -1586.7481 2.1974424e-08 3.5173504e-08 1.3606156e-08 1.7143613e-08 -1586.7481 0 1497106 -1586.7481 -1586.7481 2.1908329e-08 6.035583e-08 1.055946e-07 -1.0022544e-07 -1586.7481 0 Loop time of 2.20369 on 1 procs for 881 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 = -1586.66692827 -1586.74810036 -1586.74810036 Force two-norm initial, final = 14.8481 1.85855e-10 Force max component initial, final = 14.1502 1.21593e-10 Final line search alpha, max atom move = 1 1.21593e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5328 | 1.5328 | 1.5328 | 0.0 | 69.56 Neigh | 0.39872 | 0.39872 | 0.39872 | 0.0 | 18.09 Comm | 0.082518 | 0.082518 | 0.082518 | 0.0 | 3.74 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.04 Other | | 0.1885 | | | 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: 59575 ave 59575 max 59575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59575 Ave neighs/atom = 513.578 Neighbor list builds = 253 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 : 1497106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497106 -1585.9177 -1585.9177 3684.7613 -1166.9264 993.44402 11227.766 -1585.9177 0 1497200 -1585.9835 -1585.9835 -80.633229 -89.204334 -47.698108 -104.99724 -1585.9835 0 1497300 -1585.9846 -1585.9846 0.0098900758 3.4278652 1.8084332 -5.2066281 -1585.9846 0 1497400 -1585.9846 -1585.9846 -0.94051289 0.59267528 -0.32036169 -3.0938523 -1585.9846 0 1497500 -1585.9846 -1585.9846 -0.032289853 -0.30683205 0.29786166 -0.087899172 -1585.9846 0 1497600 -1585.9846 -1585.9846 0.007452086 0.013180899 0.034757297 -0.025581938 -1585.9846 0 1497700 -1585.9846 -1585.9846 -7.0406644e-05 -2.7061783e-05 -0.00025138642 6.7228273e-05 -1585.9846 0 1497800 -1585.9846 -1585.9846 -6.8966932e-06 4.2655983e-06 -1.5249972e-05 -9.7057059e-06 -1585.9846 0 1497900 -1585.9846 -1585.9846 5.2325401e-08 6.7783773e-08 4.2104525e-08 4.7087904e-08 -1585.9846 0 1497931 -1585.9846 -1585.9846 -6.5570881e-08 -4.732866e-08 -1.1974697e-07 -2.963701e-08 -1585.9846 0 Loop time of 1.72259 on 1 procs for 825 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 = -1585.91772357 -1585.98459352 -1585.98459352 Force two-norm initial, final = 13.5492 1.75205e-10 Force max component initial, final = 12.9297 1.37945e-10 Final line search alpha, max atom move = 1 1.37945e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1991 | 1.1991 | 1.1991 | 0.0 | 69.61 Neigh | 0.29107 | 0.29107 | 0.29107 | 0.0 | 16.90 Comm | 0.055393 | 0.055393 | 0.055393 | 0.0 | 3.22 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.011157 | 0.011157 | 0.011157 | 0.0 | 0.65 Other | | 0.1657 | | | 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: 59519 ave 59519 max 59519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59519 Ave neighs/atom = 513.095 Neighbor list builds = 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 : 1497931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497931 -1585.2822 -1585.2822 3183.648 -994.12971 844.13561 9700.938 -1585.2822 0 1498000 -1585.3311 -1585.3311 -356.63573 214.68315 -841.92775 -442.6626 -1585.3311 0 1498100 -1585.3321 -1585.3321 17.171158 -4.4420874 31.08825 24.86731 -1585.3321 0 1498200 -1585.3321 -1585.3321 -1.9225202 -3.4072469 4.6673023 -7.0276161 -1585.3321 0 1498300 -1585.3321 -1585.3321 0.071045607 0.26620876 -0.55278664 0.4997147 -1585.3321 0 1498400 -1585.3321 -1585.3321 -0.1692062 -0.29867133 -0.14464816 -0.064299102 -1585.3321 0 1498500 -1585.3321 -1585.3321 -0.13947447 -0.079974533 -0.07911711 -0.25933177 -1585.3321 0 1498600 -1585.3321 -1585.3321 -0.0017800058 -0.0012878351 -0.00021244834 -0.0038397339 -1585.3321 0 1498700 -1585.3321 -1585.3321 -9.8534215e-07 1.6811439e-06 -4.1809592e-06 -4.5621117e-07 -1585.3321 0 1498800 -1585.3321 -1585.3321 3.0823662e-08 1.4646654e-07 -3.8156416e-09 -5.017991e-08 -1585.3321 0 1498813 -1585.3321 -1585.3321 -1.4934368e-08 -7.9358362e-08 -6.3531869e-09 4.0908445e-08 -1585.3321 0 Loop time of 2.8578 on 1 procs for 882 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 = -1585.28224425 -1585.33210459 -1585.33210459 Force two-norm initial, final = 11.6973 2.10309e-10 Force max component initial, final = 11.1758 9.14599e-11 Final line search alpha, max atom move = 1 9.14599e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2267 | 2.2267 | 2.2267 | 0.0 | 77.92 Neigh | 0.29282 | 0.29282 | 0.29282 | 0.0 | 10.25 Comm | 0.095738 | 0.095738 | 0.095738 | 0.0 | 3.35 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.04 Other | | 0.2413 | | | 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: 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 = 204 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 : 1498813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498813 -1584.7684 -1584.7684 2563.7693 -870.75159 659.56844 7902.491 -1584.7684 0 1498900 -1584.8012 -1584.8012 -40.450373 -227.44293 -39.195546 145.28735 -1584.8012 0 1499000 -1584.8018 -1584.8018 -2.4055236 19.825417 -14.984305 -12.057682 -1584.8018 0 1499100 -1584.8018 -1584.8018 -4.0176783 -3.3469498 -2.9401318 -5.7659534 -1584.8018 0 1499200 -1584.8018 -1584.8018 -0.031788567 -0.031690438 -0.039506405 -0.024168858 -1584.8018 0 1499300 -1584.8018 -1584.8018 -0.0018127973 -0.000823963 0.0060380188 -0.010652448 -1584.8018 0 1499400 -1584.8018 -1584.8018 -0.00033295392 4.8730598e-05 -0.0002874936 -0.00076009875 -1584.8018 0 1499499 -1584.8018 -1584.8018 1.5261431e-05 1.246817e-05 -6.5564019e-06 3.9872524e-05 -1584.8018 0 Loop time of 1.45503 on 1 procs for 686 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 = -1584.76838457 -1584.80179398 -1584.80179398 Force two-norm initial, final = 9.53123 5.93732e-08 Force max component initial, final = 9.10706 4.59498e-08 Final line search alpha, max atom move = 1 4.59498e-08 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0173 | 1.0173 | 1.0173 | 0.0 | 69.91 Neigh | 0.25261 | 0.25261 | 0.25261 | 0.0 | 17.36 Comm | 0.065958 | 0.065958 | 0.065958 | 0.0 | 4.53 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.05 Other | | 0.1184 | | | 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: 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 = 179 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 : 1499499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499499 -1584.3774 -1584.3774 1970.0399 -686.21319 509.16236 6087.1705 -1584.3774 0 1499500 -1584.3785 -1584.3785 -1295.2248 -1636.2877 -1312.7238 -936.66282 -1584.3785 0 1499600 -1584.397 -1584.397 -44.632686 -50.119898 -95.172376 11.394216 -1584.397 0 1499700 -1584.3972 -1584.3972 2.9329088 -7.714085 4.4657171 12.047094 -1584.3972 0 1499800 -1584.3972 -1584.3972 3.1475398 -6.966699 16.062091 0.34722724 -1584.3972 0 1499900 -1584.3972 -1584.3972 -0.70447181 1.3449895 -1.6087438 -1.8496611 -1584.3972 0 1500000 -1584.3972 -1584.3972 0.01397493 0.024407162 0.023668262 -0.0061506327 -1584.3972 0 1500100 -1584.3972 -1584.3972 0.00061006706 -0.0022655658 6.7352716e-06 0.0040890318 -1584.3972 0 1500134 -1584.3972 -1584.3972 0.0010804556 0.00027215874 -0.0043203832 0.0072895913 -1584.3972 0 Loop time of 2.2199 on 1 procs for 635 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 = -1584.37742053 -1584.39718245 -1584.39718245 Force two-norm initial, final = 7.33817 1.0391e-05 Force max component initial, final = 7.01707 8.40314e-06 Final line search alpha, max atom move = 1 8.40314e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5518 | 1.5518 | 1.5518 | 0.0 | 69.90 Neigh | 0.35274 | 0.35274 | 0.35274 | 0.0 | 15.89 Comm | 0.12342 | 0.12342 | 0.12342 | 0.0 | 5.56 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.03 Other | | 0.1911 | | | 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: 59404 ave 59404 max 59404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59404 Ave neighs/atom = 512.103 Neighbor list builds = 164 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500134 -1584.1083 -1584.1083 1335.4706 -529.05676 355.85936 4179.6092 -1584.1083 0 1500200 -1584.1175 -1584.1175 24.434495 58.768448 14.423435 0.1116016 -1584.1175 0 1500300 -1584.1178 -1584.1178 -1.909507 -2.1940951 1.8796634 -5.4140892 -1584.1178 0 1500400 -1584.1178 -1584.1178 -0.84219857 6.3176124 -16.235165 7.3909566 -1584.1178 0 1500500 -1584.1178 -1584.1178 -0.24069181 0.95419825 0.011879356 -1.6881531 -1584.1178 0 1500600 -1584.1178 -1584.1178 -0.41374892 -0.54984364 -0.3496598 -0.34174332 -1584.1178 0 1500700 -1584.1178 -1584.1178 0.09237905 -0.00021520975 0.25488638 0.022465974 -1584.1178 0 1500800 -1584.1178 -1584.1178 0.0084504044 -0.12172795 0.072162721 0.074916447 -1584.1178 0 1500900 -1584.1178 -1584.1178 -0.06378681 -0.091647503 -0.035973638 -0.06373929 -1584.1178 0 1500981 -1584.1178 -1584.1178 0.00028438903 -0.00021033065 0.0011241362 -6.0638468e-05 -1584.1178 0 Loop time of 1.79369 on 1 procs for 847 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 = -1584.10833238 -1584.11779754 -1584.11779754 Force two-norm initial, final = 5.04617 1.48503e-06 Force max component initial, final = 4.8192 1.29634e-06 Final line search alpha, max atom move = 1 1.29634e-06 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.205 | 1.205 | 1.205 | 0.0 | 67.18 Neigh | 0.34088 | 0.34088 | 0.34088 | 0.0 | 19.00 Comm | 0.099374 | 0.099374 | 0.099374 | 0.0 | 5.54 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.05 Other | | 0.1473 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 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 : 1500981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500981 -1583.9599 -1583.9599 757.79944 -220.33894 189.45485 2304.2824 -1583.9599 0 1501000 -1583.9625 -1583.9625 -267.14484 -624.30983 161.07688 -338.20158 -1583.9625 0 1501100 -1583.9628 -1583.9628 -67.445317 7.0599186 -83.984477 -125.41139 -1583.9628 0 1501200 -1583.9629 -1583.9629 -2.5407409 -5.4824902 -1.0615714 -1.078161 -1583.9629 0 1501300 -1583.9629 -1583.9629 0.097068455 0.60172902 -0.49632233 0.18579868 -1583.9629 0 1501400 -1583.9629 -1583.9629 0.11413777 0.11146889 0.13725088 0.093693547 -1583.9629 0 1501500 -1583.9629 -1583.9629 0.0084534997 0.015732809 -0.024548775 0.034176465 -1583.9629 0 1501502 -1583.9629 -1583.9629 -0.015787036 -0.0015591054 -0.019349753 -0.02645225 -1583.9629 0 Loop time of 1.07118 on 1 procs for 521 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 = -1583.95992213 -1583.96286178 -1583.96286178 Force two-norm initial, final = 2.77305 3.96077e-05 Force max component initial, final = 2.65732 3.0505e-05 Final line search alpha, max atom move = 1 3.0505e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79249 | 0.79249 | 0.79249 | 0.0 | 73.98 Neigh | 0.15337 | 0.15337 | 0.15337 | 0.0 | 14.32 Comm | 0.037983 | 0.037983 | 0.037983 | 0.0 | 3.55 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.05 Other | | 0.08663 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 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 : 1501502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501502 -1583.9307 -1583.9307 174.21492 -29.667819 64.356755 487.95582 -1583.9307 0 1501600 -1583.9308 -1583.9308 0.9582269 1.0845494 0.83668214 0.95344915 -1583.9308 0 1501700 -1583.9308 -1583.9308 -0.23497984 -1.2914484 0.40053297 0.18597592 -1583.9308 0 1501800 -1583.9308 -1583.9308 -0.001619193 0.011706533 0.0017272758 -0.018291388 -1583.9308 0 1501900 -1583.9308 -1583.9308 -0.00025788674 -0.00015298737 -0.0001759024 -0.00044477046 -1583.9308 0 1502000 -1583.9308 -1583.9308 -2.003056e-07 -3.1267064e-06 2.1895437e-06 3.3624588e-07 -1583.9308 0 1502047 -1583.9308 -1583.9308 1.8730352e-08 2.2620168e-08 4.8643878e-08 -1.5072991e-08 -1583.9308 0 Loop time of 1.05771 on 1 procs for 545 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 = -1583.93068914 -1583.9308209 -1583.9308209 Force two-norm initial, final = 0.588042 9.56358e-11 Force max component initial, final = 0.562766 5.61027e-11 Final line search alpha, max atom move = 1 5.61027e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79515 | 0.79515 | 0.79515 | 0.0 | 75.18 Neigh | 0.079303 | 0.079303 | 0.079303 | 0.0 | 7.50 Comm | 0.033144 | 0.033144 | 0.033144 | 0.0 | 3.13 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.05 Other | | 0.1494 | | | 14.13 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: 59445 ave 59445 max 59445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59445 Ave neighs/atom = 512.457 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 : 1502047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502047 -1584.0212 -1584.0212 -428.86427 161.87746 -115.95879 -1332.5115 -1584.0212 0 1502100 -1584.0222 -1584.0222 -52.776947 -61.369668 -38.536982 -58.424193 -1584.0222 0 1502200 -1584.0222 -1584.0222 -0.89302964 1.6553724 -3.1152591 -1.2192022 -1584.0222 0 1502300 -1584.0222 -1584.0222 0.053972912 0.082943008 -1.1270839 1.2060596 -1584.0222 0 1502400 -1584.0222 -1584.0222 -0.21794389 -0.14357299 0.25661112 -0.76686978 -1584.0222 0 1502500 -1584.0222 -1584.0222 -0.0074761463 -0.0065667031 -0.020359933 0.0044981973 -1584.0222 0 1502600 -1584.0222 -1584.0222 -0.010286654 -0.015517301 -0.048118915 0.032776253 -1584.0222 0 1502700 -1584.0222 -1584.0222 -0.0047261318 -0.013776639 -0.0053344997 0.0049327429 -1584.0222 0 1502800 -1584.0222 -1584.0222 -6.7468552e-06 -1.8462398e-05 -1.7509656e-05 1.5731488e-05 -1584.0222 0 1502854 -1584.0222 -1584.0222 -1.3397871e-06 -1.5986754e-06 9.7515709e-09 -2.4304376e-06 -1584.0222 0 Loop time of 1.55905 on 1 procs for 807 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 = -1584.02122941 -1584.02221176 -1584.02221176 Force two-norm initial, final = 1.60572 3.47453e-09 Force max component initial, final = 1.53684 2.80312e-09 Final line search alpha, max atom move = 1 2.80312e-09 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.207 | 1.207 | 1.207 | 0.0 | 77.42 Neigh | 0.14432 | 0.14432 | 0.14432 | 0.0 | 9.26 Comm | 0.063261 | 0.063261 | 0.063261 | 0.0 | 4.06 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.06 Other | | 0.1434 | | | 9.20 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: 59453 ave 59453 max 59453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59453 Ave neighs/atom = 512.526 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502854 -1584.2315 -1584.2315 -960.38883 377.8623 -243.12042 -3015.9084 -1584.2315 0 1502900 -1584.2365 -1584.2365 -389.92186 -612.6646 -328.26058 -228.8404 -1584.2365 0 1503000 -1584.2368 -1584.2368 4.3863701 1.6534328 5.7645699 5.7411076 -1584.2368 0 1503100 -1584.2368 -1584.2368 2.4663556 -3.6496559 0.93638516 10.112338 -1584.2368 0 1503200 -1584.2368 -1584.2368 -0.87311255 -1.6303393 -2.0175076 1.0285092 -1584.2368 0 1503300 -1584.2368 -1584.2368 0.4044567 1.0078742 -0.066755224 0.27225107 -1584.2368 0 1503400 -1584.2368 -1584.2368 0.019481537 0.018054249 -0.03163523 0.072025592 -1584.2368 0 1503500 -1584.2368 -1584.2368 -0.0019544974 -0.036389365 0.01926663 0.011259243 -1584.2368 0 1503600 -1584.2368 -1584.2368 0.00022904831 0.00016104337 0.00031330038 0.00021280117 -1584.2368 0 1503700 -1584.2368 -1584.2368 3.0574185e-06 3.8665941e-06 4.3299405e-06 9.757209e-07 -1584.2368 0 1503739 -1584.2368 -1584.2368 -8.9142355e-09 4.8957312e-08 -3.8546658e-08 -3.7153361e-08 -1584.2368 0 Loop time of 2.52797 on 1 procs for 885 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 = -1584.23145738 -1584.23678712 -1584.23678712 Force two-norm initial, final = 3.64038 9.77576e-11 Force max component initial, final = 3.47818 5.64538e-11 Final line search alpha, max atom move = 1 5.64538e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9535 | 1.9535 | 1.9535 | 0.0 | 77.27 Neigh | 0.23677 | 0.23677 | 0.23677 | 0.0 | 9.37 Comm | 0.093004 | 0.093004 | 0.093004 | 0.0 | 3.68 Output | 0.012506 | 0.012506 | 0.012506 | 0.0 | 0.49 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.04 Other | | 0.2312 | | | 9.14 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: 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 = 168 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 : 1503739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503739 -1584.5627 -1584.5627 -1544.346 515.10141 -418.48187 -4729.6574 -1584.5627 0 1503800 -1584.5754 -1584.5754 -315.43556 -455.38741 -193.43854 -297.48074 -1584.5754 0 1503900 -1584.5759 -1584.5759 -2.6298053 -1.9144339 -1.16004 -4.8149419 -1584.5759 0 1504000 -1584.5759 -1584.5759 -4.5897371 -0.61367558 -8.5600156 -4.5955201 -1584.5759 0 1504100 -1584.5759 -1584.5759 1.6981527 2.8166056 -1.1624811 3.4403336 -1584.5759 0 1504200 -1584.5759 -1584.5759 1.0442721 0.86300675 0.39922866 1.8705809 -1584.5759 0 1504300 -1584.5759 -1584.5759 0.21513579 -0.19772551 0.9408449 -0.097712033 -1584.5759 0 1504361 -1584.5759 -1584.5759 -0.22844038 -0.43993922 -0.0066315063 -0.23875042 -1584.5759 0 Loop time of 1.2993 on 1 procs for 622 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 = -1584.56272634 -1584.57593003 -1584.57593003 Force two-norm initial, final = 5.69961 0.000601641 Force max component initial, final = 5.45395 0.000507202 Final line search alpha, max atom move = 1 0.000507202 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89993 | 0.89993 | 0.89993 | 0.0 | 69.26 Neigh | 0.21564 | 0.21564 | 0.21564 | 0.0 | 16.60 Comm | 0.064011 | 0.064011 | 0.064011 | 0.0 | 4.93 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.05 Other | | 0.1189 | | | 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: 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 = 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 : 1504361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504361 -1585.0161 -1585.0161 -2065.6184 661.08242 -527.63623 -6330.3013 -1585.0161 0 1504400 -1585.0381 -1585.0381 -1465.6272 -2232.2579 -1019.0113 -1145.6123 -1585.0381 0 1504500 -1585.0401 -1585.0401 -75.569702 -121.39624 17.966293 -123.27916 -1585.0401 0 1504600 -1585.0403 -1585.0403 -18.251272 -32.964664 4.0653827 -25.854535 -1585.0403 0 1504700 -1585.0403 -1585.0403 -0.52368994 5.1990416 -7.0466379 0.27652647 -1585.0403 0 1504800 -1585.0403 -1585.0403 -0.05770343 -1.0920383 -0.0302494 0.94917738 -1585.0403 0 1504900 -1585.0403 -1585.0403 0.13330116 -0.87298159 0.092693818 1.1801912 -1585.0403 0 1505000 -1585.0403 -1585.0403 0.015057968 0.16728722 -0.30493676 0.18282345 -1585.0403 0 1505100 -1585.0403 -1585.0403 0.012390542 -0.088622679 0.17607903 -0.050284724 -1585.0403 0 1505153 -1585.0403 -1585.0403 -0.011083809 -0.014420357 -0.0311032 0.012272129 -1585.0403 0 Loop time of 1.70163 on 1 procs for 792 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 = -1585.01607069 -1585.04032511 -1585.04032511 Force two-norm initial, final = 7.62394 4.21665e-05 Force max component initial, final = 7.2983 3.58509e-05 Final line search alpha, max atom move = 1 3.58509e-05 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2107 | 1.2107 | 1.2107 | 0.0 | 71.15 Neigh | 0.27944 | 0.27944 | 0.27944 | 0.0 | 16.42 Comm | 0.062567 | 0.062567 | 0.062567 | 0.0 | 3.68 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.06 Other | | 0.1477 | | | 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: 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 = 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 : 1505153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505153 -1585.5922 -1585.5922 -2539.0884 807.56776 -652.28393 -7772.549 -1585.5922 0 1505200 -1585.6283 -1585.6283 421.18005 154.59251 827.88799 281.05966 -1585.6283 0 1505300 -1585.6298 -1585.6298 -23.98999 63.159736 1.1561508 -136.28586 -1585.6298 0 1505400 -1585.6298 -1585.6298 -2.943063 0.73679606 4.7426298 -14.308615 -1585.6298 0 1505500 -1585.6298 -1585.6298 -3.6772485 0.51683946 -2.0648323 -9.4837526 -1585.6298 0 1505600 -1585.6298 -1585.6298 -0.70650066 -1.0587289 -0.44167455 -0.61909852 -1585.6298 0 1505651 -1585.6298 -1585.6298 -0.062437765 -0.14575054 -0.048302952 0.006740202 -1585.6298 0 Loop time of 1.3357 on 1 procs for 498 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 = -1585.59223168 -1585.6298489 -1585.6298489 Force two-norm initial, final = 9.36671 0.00018792 Force max component initial, final = 8.95875 0.000167933 Final line search alpha, max atom move = 1 0.000167933 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95704 | 0.95704 | 0.95704 | 0.0 | 71.65 Neigh | 0.23135 | 0.23135 | 0.23135 | 0.0 | 17.32 Comm | 0.058962 | 0.058962 | 0.058962 | 0.0 | 4.41 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.04 Other | | 0.08761 | | | 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: 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 = 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 : 1505651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505651 -1586.2849 -1586.2849 -2963.0552 930.0086 -762.22748 -9056.9467 -1586.2849 0 1505700 -1586.3346 -1586.3346 127.35248 -336.24264 121.12994 597.17013 -1586.3346 0 1505800 -1586.3373 -1586.3373 74.448408 14.776775 4.2499283 204.31852 -1586.3373 0 1505900 -1586.3374 -1586.3374 16.807365 27.869729 13.266379 9.2859893 -1586.3374 0 1506000 -1586.3374 -1586.3374 1.4657652 -5.7462011 5.0617409 5.0817557 -1586.3374 0 1506100 -1586.3374 -1586.3374 1.7851565 2.3909797 2.050226 0.91426385 -1586.3374 0 1506200 -1586.3374 -1586.3374 0.19552175 -0.40188423 1.0820389 -0.093589425 -1586.3374 0 1506300 -1586.3374 -1586.3374 -0.85616055 -1.1893061 -1.2134155 -0.16576002 -1586.3374 0 1506400 -1586.3374 -1586.3374 1.0279425 1.3677689 0.74370656 0.97235219 -1586.3374 0 1506500 -1586.3374 -1586.3374 -0.00079605227 -0.0013749752 -0.0025888483 0.0015756667 -1586.3374 0 1506600 -1586.3374 -1586.3374 0.00016264678 -0.00026581863 -0.00019794663 0.0009517056 -1586.3374 0 1506700 -1586.3374 -1586.3374 7.5982956e-05 2.0321084e-05 8.2898407e-06 0.00019933794 -1586.3374 0 1506736 -1586.3374 -1586.3374 -4.1264977e-05 -3.6574243e-05 -4.3322768e-05 -4.3897921e-05 -1586.3374 0 Loop time of 2.42573 on 1 procs for 1085 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 = -1586.28492434 -1586.33742384 -1586.33742384 Force two-norm initial, final = 10.9189 8.31701e-08 Force max component initial, final = 10.4358 5.05824e-08 Final line search alpha, max atom move = 1 5.05824e-08 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7112 | 1.7112 | 1.7112 | 0.0 | 70.54 Neigh | 0.38155 | 0.38155 | 0.38155 | 0.0 | 15.73 Comm | 0.12193 | 0.12193 | 0.12193 | 0.0 | 5.03 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 0.05 Other | | 0.2097 | | | 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: 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 = 246 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506736 -1587.0796 -1587.0796 -3301.438 995.69617 -845.90636 -10054.104 -1587.0796 0 1506800 -1587.1431 -1587.1431 -114.54984 -221.42914 -272.49403 150.27366 -1587.1431 0 1506900 -1587.146 -1587.146 39.029116 -18.482051 85.748047 49.821354 -1587.146 0 1507000 -1587.1461 -1587.1461 -4.7207534 -8.9567098 -1.964096 -3.2414546 -1587.1461 0 1507100 -1587.1461 -1587.1461 -2.101599 -2.7106561 -1.6520851 -1.9420559 -1587.1461 0 1507200 -1587.1461 -1587.1461 -3.4215071 -0.021222133 -8.2863723 -1.956927 -1587.1461 0 1507300 -1587.1461 -1587.1461 -0.31891742 -0.63006457 -1.1166261 0.78993843 -1587.1461 0 1507400 -1587.1461 -1587.1461 0.41175638 0.47132777 0.71346034 0.05048103 -1587.1461 0 1507442 -1587.1461 -1587.1461 -0.069462769 -0.068174894 -0.069413704 -0.07079971 -1587.1461 0 Loop time of 1.99108 on 1 procs for 706 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 = -1587.07958288 -1587.14614029 -1587.14614029 Force two-norm initial, final = 12.1232 0.000199054 Force max component initial, final = 11.5805 8.15516e-05 Final line search alpha, max atom move = 1 8.15516e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3219 | 1.3219 | 1.3219 | 0.0 | 66.39 Neigh | 0.43247 | 0.43247 | 0.43247 | 0.0 | 21.72 Comm | 0.071306 | 0.071306 | 0.071306 | 0.0 | 3.58 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.04 Other | | 0.1643 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 270 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 : 1507442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507442 -1587.9456 -1587.9456 -3504.9764 1006.1484 -898.29366 -10622.784 -1587.9456 0 1507500 -1588.0193 -1588.0193 -212.87747 -188.31731 -152.27998 -298.03512 -1588.0193 0 1507600 -1588.021 -1588.021 -18.89504 -101.29117 79.642578 -35.036529 -1588.021 0 1507700 -1588.021 -1588.021 1.6980159 28.374557 -35.828611 12.548101 -1588.021 0 1507800 -1588.021 -1588.021 -23.645691 -7.6198539 -65.221556 1.9043371 -1588.021 0 1507900 -1588.021 -1588.021 0.2680952 0.56643656 0.47396538 -0.23611633 -1588.021 0 1508000 -1588.021 -1588.021 0.053940139 0.2961439 -0.23733433 0.10301085 -1588.021 0 1508100 -1588.021 -1588.021 -0.055913016 0.060544174 -0.11232859 -0.11595463 -1588.021 0 1508200 -1588.021 -1588.021 -0.0097867718 -0.012479663 -0.00870033 -0.0081803225 -1588.021 0 1508300 -1588.021 -1588.021 -0.0014522882 -0.001282314 -0.0014966377 -0.0015779129 -1588.021 0 1508400 -1588.021 -1588.021 -6.6068665e-06 -1.0653349e-05 -5.3007096e-06 -3.8665413e-06 -1588.021 0 1508470 -1588.021 -1588.021 -7.0043278e-08 5.2941355e-07 -3.8522587e-08 -7.0102079e-07 -1588.021 0 Loop time of 2.42585 on 1 procs for 1028 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 = -1587.94559601 -1588.02104938 -1588.02104938 Force two-norm initial, final = 12.8087 1.22919e-09 Force max component initial, final = 12.2305 8.07161e-10 Final line search alpha, max atom move = 1 8.07161e-10 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6934 | 1.6934 | 1.6934 | 0.0 | 69.81 Neigh | 0.39335 | 0.39335 | 0.39335 | 0.0 | 16.21 Comm | 0.11489 | 0.11489 | 0.11489 | 0.0 | 4.74 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.01 Modify | 0.0012803 | 0.0012803 | 0.0012803 | 0.0 | 0.05 Other | | 0.2226 | | | 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 252 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 : 1508470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508470 -1588.8222 -1588.8222 -3547.0121 892.53133 -1044.3156 -10489.252 -1588.8222 0 1508500 -1588.8912 -1588.8912 281.23438 2373.218 -1751.5755 222.06068 -1588.8912 0 1508600 -1588.8962 -1588.8962 -13.084182 4.2011414 -44.983989 1.530301 -1588.8962 0 1508700 -1588.8964 -1588.8964 7.0904639 10.078709 10.722859 0.46982311 -1588.8964 0 1508800 -1588.8964 -1588.8964 4.9628749 13.247653 -3.6126389 5.2536108 -1588.8964 0 1508900 -1588.8964 -1588.8964 -0.32301032 -0.050615569 -0.55835728 -0.36005811 -1588.8964 0 1509000 -1588.8964 -1588.8964 0.26904426 -0.26814362 0.31130903 0.76396736 -1588.8964 0 1509100 -1588.8964 -1588.8964 -0.0029639763 -0.0022062644 0.0049175625 -0.011603227 -1588.8964 0 1509200 -1588.8964 -1588.8964 -0.00018644308 -0.0010988496 0.0011092726 -0.00056975215 -1588.8964 0 1509300 -1588.8964 -1588.8964 5.068424e-07 -6.9742796e-06 1.719997e-05 -8.7051631e-06 -1588.8964 0 1509400 -1588.8964 -1588.8964 4.4486177e-08 -4.6448854e-08 1.0976638e-07 7.014101e-08 -1588.8964 0 1509401 -1588.8964 -1588.8964 -6.2042331e-08 5.8163203e-08 -2.134519e-07 -3.0838297e-08 -1588.8964 0 Loop time of 2.14049 on 1 procs for 931 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 = -1588.82219377 -1588.89637166 -1588.89637166 Force two-norm initial, final = 12.6554 3.20903e-10 Force max component initial, final = 12.0717 2.45571e-10 Final line search alpha, max atom move = 1 2.45571e-10 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4607 | 1.4607 | 1.4607 | 0.0 | 68.24 Neigh | 0.35174 | 0.35174 | 0.35174 | 0.0 | 16.43 Comm | 0.093233 | 0.093233 | 0.093233 | 0.0 | 4.36 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 0.05 Other | | 0.2334 | | | 10.91 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 258 Dangerous builds = 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 : 1509401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509401 -1589.6092 -1589.6092 -3102.5689 762.01791 -912.50639 -9157.2181 -1589.6092 0 1509500 -1589.6653 -1589.6653 -88.841793 -148.98147 -468.22659 350.68269 -1589.6653 0 1509600 -1589.6661 -1589.6661 -35.917527 -38.776006 -25.634194 -43.34238 -1589.6661 0 1509700 -1589.6662 -1589.6662 0.21286695 0.12765407 -1.676921 2.1878677 -1589.6662 0 1509800 -1589.6662 -1589.6662 1.3110529 1.6749897 0.68491156 1.5732574 -1589.6662 0 1509900 -1589.6662 -1589.6662 -2.5960785 -4.4224067 -3.6856236 0.31979485 -1589.6662 0 1510000 -1589.6662 -1589.6662 0.0048063682 -0.033390244 -0.0055314458 0.053340794 -1589.6662 0 1510100 -1589.6662 -1589.6662 -0.0010014438 0.0016425696 -0.0038181178 -0.00082878328 -1589.6662 0 1510200 -1589.6662 -1589.6662 -1.7224686e-06 -5.9559986e-07 -7.8349935e-07 -3.7883067e-06 -1589.6662 0 1510238 -1589.6662 -1589.6662 4.4653676e-08 1.5028375e-08 6.3024117e-08 5.5908535e-08 -1589.6662 0 Loop time of 2.23884 on 1 procs for 837 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 = -1589.60918952 -1589.66617752 -1589.66617752 Force two-norm initial, final = 11.0527 1.51492e-10 Force max component initial, final = 10.5344 7.24822e-11 Final line search alpha, max atom move = 1 7.24822e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5559 | 1.5559 | 1.5559 | 0.0 | 69.50 Neigh | 0.39585 | 0.39585 | 0.39585 | 0.0 | 17.68 Comm | 0.086666 | 0.086666 | 0.086666 | 0.0 | 3.87 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.05 Other | | 0.1992 | | | 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: 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 = 264 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510238 -1590.1684 -1590.1684 -2133.0855 568.14783 -659.33188 -6308.0724 -1590.1684 0 1510300 -1590.1948 -1590.1948 -15.316701 28.034546 -166.04807 92.063423 -1590.1948 0 1510400 -1590.1953 -1590.1953 111.57875 187.99213 62.910018 83.834111 -1590.1953 0 1510500 -1590.1953 -1590.1953 -21.071441 -12.520876 -39.798332 -10.895117 -1590.1953 0 1510600 -1590.1953 -1590.1953 4.6496803 -4.3870258 11.957131 6.378936 -1590.1953 0 1510700 -1590.1953 -1590.1953 -1.6328942 -2.8620737 2.349012 -4.3856209 -1590.1953 0 1510800 -1590.1953 -1590.1953 0.4928129 0.16695551 0.076458988 1.2350242 -1590.1953 0 1510900 -1590.1953 -1590.1953 0.025044994 -0.10040396 0.2836591 -0.10812016 -1590.1953 0 1510977 -1590.1953 -1590.1953 -7.5606321e-07 -6.1843569e-06 2.0545308e-06 1.8616365e-06 -1590.1953 0 Loop time of 2.17875 on 1 procs for 739 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 = -1590.16844321 -1590.1953488 -1590.1953488 Force two-norm initial, final = 7.62768 1.36414e-08 Force max component initial, final = 7.25421 7.10951e-09 Final line search alpha, max atom move = 1 7.10951e-09 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4684 | 1.4684 | 1.4684 | 0.0 | 67.40 Neigh | 0.37074 | 0.37074 | 0.37074 | 0.0 | 17.02 Comm | 0.11431 | 0.11431 | 0.11431 | 0.0 | 5.25 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.04 Other | | 0.2243 | | | 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: 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 = 218 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510977 -1590.3553 -1590.3553 -682.8426 245.1663 -282.52527 -2011.1689 -1590.3553 0 1511000 -1590.3577 -1590.3577 -56.642814 -72.888095 -52.162196 -44.878152 -1590.3577 0 1511100 -1590.3579 -1590.3579 18.90441 28.29063 -1.3019675 29.724568 -1590.3579 0 1511200 -1590.3579 -1590.3579 -0.43080918 -0.56552827 -0.155352 -0.57154727 -1590.3579 0 1511300 -1590.3579 -1590.3579 0.3352614 0.26999047 -2.6800529 3.4158466 -1590.3579 0 1511400 -1590.3579 -1590.3579 0.034842684 0.29812499 -0.0314955 -0.16210143 -1590.3579 0 1511500 -1590.3579 -1590.3579 0.053853299 0.011966475 0.028522785 0.12107064 -1590.3579 0 1511600 -1590.3579 -1590.3579 0.068486131 -0.072537056 0.093183033 0.18481242 -1590.3579 0 1511700 -1590.3579 -1590.3579 -0.00032513781 -0.031007039 0.021095686 0.0089359399 -1590.3579 0 1511800 -1590.3579 -1590.3579 -0.00097536522 -0.0082723643 -0.0056255618 0.01097183 -1590.3579 0 1511900 -1590.3579 -1590.3579 -0.00031933871 -0.0057023855 -0.00037053148 0.0051149008 -1590.3579 0 1512000 -1590.3579 -1590.3579 5.3255489e-05 -0.0012325995 0.00052888411 0.00086348181 -1590.3579 0 1512100 -1590.3579 -1590.3579 4.7111979e-07 1.8428181e-07 7.1163126e-07 5.174463e-07 -1590.3579 0 1512111 -1590.3579 -1590.3579 -2.3844129e-08 -7.7418268e-08 4.4310362e-08 -3.842448e-08 -1590.3579 0 Loop time of 3.51266 on 1 procs for 1134 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 = -1590.35527465 -1590.35792068 -1590.35792068 Force two-norm initial, final = 2.44938 1.20772e-10 Force max component initial, final = 2.3123 8.89999e-11 Final line search alpha, max atom move = 1 8.89999e-11 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7354 | 2.7354 | 2.7354 | 0.0 | 77.87 Neigh | 0.30705 | 0.30705 | 0.30705 | 0.0 | 8.74 Comm | 0.10513 | 0.10513 | 0.10513 | 0.0 | 2.99 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.01 Modify | 0.001338 | 0.001338 | 0.001338 | 0.0 | 0.04 Other | | 0.3634 | | | 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: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 142 Dangerous builds = 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 : 1512111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512111 -1590.1014 -1590.1014 1111.9603 -58.866832 210.17195 3184.5757 -1590.1014 0 1512200 -1590.1076 -1590.1076 -31.991245 -145.64342 59.310274 -9.6405867 -1590.1076 0 1512300 -1590.1077 -1590.1077 0.98647547 5.0515661 -2.2948375 0.2026978 -1590.1077 0 1512400 -1590.1077 -1590.1077 0.41492846 0.43442225 0.87811753 -0.067754392 -1590.1077 0 1512500 -1590.1077 -1590.1077 -0.15058539 0.22792778 0.31801681 -0.99770077 -1590.1077 0 1512600 -1590.1077 -1590.1077 0.0074968875 0.028160183 0.044161957 -0.049831478 -1590.1077 0 1512700 -1590.1077 -1590.1077 2.8166012e-05 0.00017993015 -6.9152596e-05 -2.6279517e-05 -1590.1077 0 1512800 -1590.1077 -1590.1077 8.4437145e-08 -8.1894604e-07 -9.2389333e-07 1.9961508e-06 -1590.1077 0 1512885 -1590.1077 -1590.1077 -3.9866731e-08 -5.3958918e-08 -1.4007314e-08 -5.1633962e-08 -1590.1077 0 Loop time of 2.0476 on 1 procs for 774 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 = -1590.10142838 -1590.10765573 -1590.10765573 Force two-norm initial, final = 3.82451 1.12707e-10 Force max component initial, final = 3.66114 6.20432e-11 Final line search alpha, max atom move = 1 6.20432e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5708 | 1.5708 | 1.5708 | 0.0 | 76.71 Neigh | 0.21623 | 0.21623 | 0.21623 | 0.0 | 10.56 Comm | 0.078827 | 0.078827 | 0.078827 | 0.0 | 3.85 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.04 Other | | 0.1807 | | | 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: 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 = 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 : 1512885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512885 -1589.4701 -1589.4701 2660.3219 -557.01504 637.33124 7900.6495 -1589.4701 0 1512900 -1589.5005 -1589.5005 -3648.2323 -3078.124 -3240.5211 -4626.0517 -1589.5005 0 1513000 -1589.5068 -1589.5068 15.059445 -47.752094 61.951177 30.979253 -1589.5068 0 1513100 -1589.507 -1589.507 5.198378 -1.0147397 -10.58482 27.194693 -1589.507 0 1513200 -1589.507 -1589.507 -1.5239666 0.18739709 -3.1620112 -1.5972859 -1589.507 0 1513300 -1589.507 -1589.507 -0.45917195 -2.7287164 0.37904704 0.97215353 -1589.507 0 1513400 -1589.507 -1589.507 -0.20548494 -0.062398652 -1.7128526 1.1587964 -1589.507 0 1513494 -1589.507 -1589.507 -0.003184314 -0.0023688739 -0.028331514 0.021147446 -1589.507 0 Loop time of 1.80946 on 1 procs for 609 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 = -1589.47006992 -1589.50698692 -1589.50698692 Force two-norm initial, final = 9.52437 4.13838e-05 Force max component initial, final = 9.08395 3.25815e-05 Final line search alpha, max atom move = 1 3.25815e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2633 | 1.2633 | 1.2633 | 0.0 | 69.81 Neigh | 0.32025 | 0.32025 | 0.32025 | 0.0 | 17.70 Comm | 0.084153 | 0.084153 | 0.084153 | 0.0 | 4.65 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.04 Other | | 0.1409 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 224 Dangerous builds = 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 : 1513494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513494 -1588.6171 -1588.6171 3819.1493 -827.12724 916.43566 11368.14 -1588.6171 0 1513500 -1588.6647 -1588.6647 -626.9777 -1031.7105 379.74327 -1228.9659 -1588.6647 0 1513600 -1588.6881 -1588.6881 -81.525184 6.7303332 -235.30989 -15.995994 -1588.6881 0 1513700 -1588.6885 -1588.6885 7.9589707 10.923999 -7.7646427 20.717556 -1588.6885 0 1513800 -1588.6885 -1588.6885 0.37125002 1.732909 -2.4847865 1.8656276 -1588.6885 0 1513900 -1588.6885 -1588.6885 -4.1433804 -1.4955651 -5.9138168 -5.0207594 -1588.6885 0 1514000 -1588.6885 -1588.6885 0.038349027 0.074952423 0.056092325 -0.015997668 -1588.6885 0 1514100 -1588.6885 -1588.6885 0.01938451 0.021274116 0.0136312 0.023248215 -1588.6885 0 1514200 -1588.6885 -1588.6885 0.00014985409 0.00014300653 0.00015646946 0.00015008628 -1588.6885 0 1514300 -1588.6885 -1588.6885 -7.0523891e-09 -3.1977301e-08 1.8680335e-08 -7.8602022e-09 -1588.6885 0 1514306 -1588.6885 -1588.6885 -3.0159915e-07 3.1120673e-07 -6.2706442e-08 -1.1532977e-06 -1588.6885 0 Loop time of 1.92112 on 1 procs for 812 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 = -1588.61708942 -1588.68854885 -1588.68854885 Force two-norm initial, final = 13.6871 1.38115e-09 Force max component initial, final = 13.0742 1.32627e-09 Final line search alpha, max atom move = 1 1.32627e-09 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4472 | 1.4472 | 1.4472 | 0.0 | 75.33 Neigh | 0.23358 | 0.23358 | 0.23358 | 0.0 | 12.16 Comm | 0.072228 | 0.072228 | 0.072228 | 0.0 | 3.76 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.05 Other | | 0.1669 | | | 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: 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 = 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 : 1514306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514306 -1587.6958 -1587.6958 4335.7514 -968.51979 1092.6567 12883.117 -1587.6958 0 1514400 -1587.7843 -1587.7843 -181.23199 -556.93942 268.68807 -255.44461 -1587.7843 0 1514500 -1587.7852 -1587.7852 -5.3296253 30.29047 -15.84664 -30.432707 -1587.7852 0 1514600 -1587.7852 -1587.7852 12.61241 24.703692 2.2310961 10.902441 -1587.7852 0 1514700 -1587.7852 -1587.7852 -6.3956487 -7.8237214 -1.4573576 -9.9058671 -1587.7852 0 1514800 -1587.7852 -1587.7852 -0.28956074 -0.77977961 -1.450457 1.3615544 -1587.7852 0 1514900 -1587.7852 -1587.7852 -0.14373747 1.3096968 -1.1598136 -0.58109568 -1587.7852 0 1515000 -1587.7852 -1587.7852 0.55399205 1.1042245 -0.23734101 0.79509262 -1587.7852 0 1515100 -1587.7852 -1587.7852 -0.18590289 -0.16857931 -0.24320201 -0.14592734 -1587.7852 0 1515200 -1587.7852 -1587.7852 -0.00029039965 0.0021330876 -0.0020823949 -0.00092189164 -1587.7852 0 1515300 -1587.7852 -1587.7852 -0.00038268316 -0.0003206107 -0.00038229592 -0.00044514286 -1587.7852 0 1515337 -1587.7852 -1587.7852 2.0636379e-05 0.00011557035 0.00014869435 -0.00020235557 -1587.7852 0 Loop time of 2.46333 on 1 procs for 1031 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 = -1587.69579649 -1587.78520666 -1587.78520666 Force two-norm initial, final = 15.516 3.18484e-07 Force max component initial, final = 14.822 2.32795e-07 Final line search alpha, max atom move = 1 2.32795e-07 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7536 | 1.7536 | 1.7536 | 0.0 | 71.19 Neigh | 0.38367 | 0.38367 | 0.38367 | 0.0 | 15.58 Comm | 0.096084 | 0.096084 | 0.096084 | 0.0 | 3.90 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 0.05 Other | | 0.2286 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 285 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 : 1515337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515337 -1586.8062 -1586.8062 4278.3847 -1152.3024 1076.2005 12911.256 -1586.8062 0 1515400 -1586.8912 -1586.8912 -276.78888 -344.18364 195.65082 -681.83383 -1586.8912 0 1515500 -1586.8947 -1586.8947 -443.26416 -556.73366 -228.44148 -544.61734 -1586.8947 0 1515600 -1586.8948 -1586.8948 -1.86436 9.3233489 -10.537528 -4.3789009 -1586.8948 0 1515700 -1586.8948 -1586.8948 1.2740532 1.3667356 2.1204462 0.33497774 -1586.8948 0 1515800 -1586.8948 -1586.8948 2.1154207 5.171906 0.42752027 0.7468359 -1586.8948 0 1515900 -1586.8948 -1586.8948 0.11410348 0.26897667 0.10476919 -0.031435426 -1586.8948 0 1516000 -1586.8948 -1586.8948 0.12051586 0.23355964 0.22476331 -0.096775378 -1586.8948 0 1516100 -1586.8948 -1586.8948 -0.012314125 -0.012083108 -0.013764753 -0.011094514 -1586.8948 0 1516158 -1586.8948 -1586.8948 -0.0048823394 -0.0099412856 -0.00092750887 -0.0037782238 -1586.8948 0 Loop time of 1.78349 on 1 procs for 821 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 = -1586.80618902 -1586.89479047 -1586.89479047 Force two-norm initial, final = 15.5614 1.28905e-05 Force max component initial, final = 14.8607 1.14486e-05 Final line search alpha, max atom move = 1 1.14486e-05 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2105 | 1.2105 | 1.2105 | 0.0 | 67.87 Neigh | 0.28981 | 0.28981 | 0.28981 | 0.0 | 16.25 Comm | 0.09101 | 0.09101 | 0.09101 | 0.0 | 5.10 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.05 Other | | 0.1911 | | | 10.71 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: 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 = 189 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516158 -1586.0029 -1586.0029 4001.4849 -1097.9272 958.53773 12143.844 -1586.0029 0 1516200 -1586.076 -1586.076 66.263676 220.74341 -86.173976 64.221595 -1586.076 0 1516300 -1586.0795 -1586.0795 -81.126136 -61.851449 -22.028887 -159.49807 -1586.0795 0 1516400 -1586.0796 -1586.0796 45.777621 62.082109 -28.789331 104.04009 -1586.0796 0 1516500 -1586.0796 -1586.0796 -1.0821624 -0.33242475 -0.98270344 -1.9313589 -1586.0796 0 1516600 -1586.0796 -1586.0796 0.31840104 1.0647935 -0.4204074 0.31081697 -1586.0796 0 1516700 -1586.0796 -1586.0796 0.025931825 0.083916155 -0.073650492 0.067529812 -1586.0796 0 1516724 -1586.0796 -1586.0796 -0.3642626 -0.65611503 -0.32853181 -0.10814097 -1586.0796 0 Loop time of 1.32353 on 1 procs for 566 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 = -1586.00292565 -1586.07958625 -1586.07958625 Force two-norm initial, final = 14.6167 0.000863005 Force max component initial, final = 13.9835 0.000755891 Final line search alpha, max atom move = 1 0.000755891 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85155 | 0.85155 | 0.85155 | 0.0 | 64.34 Neigh | 0.31486 | 0.31486 | 0.31486 | 0.0 | 23.79 Comm | 0.044984 | 0.044984 | 0.044984 | 0.0 | 3.40 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.04 Other | | 0.1114 | | | 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: 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 = 230 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516724 -1585.3117 -1585.3117 3470.1997 -1011.9925 836.52587 10586.066 -1585.3117 0 1516800 -1585.3693 -1585.3693 -120.29497 61.689359 -453.01151 30.43724 -1585.3693 0 1516900 -1585.3706 -1585.3706 64.821277 90.412741 42.939483 61.111607 -1585.3706 0 1517000 -1585.3707 -1585.3707 -1.0687033 9.2818976 -8.127544 -4.3604634 -1585.3707 0 1517100 -1585.3707 -1585.3707 3.3631975 9.8520163 -0.36830715 0.60588348 -1585.3707 0 1517200 -1585.3707 -1585.3707 0.44467135 1.7418344 -3.9138703 3.50605 -1585.3707 0 1517300 -1585.3707 -1585.3707 0.81895754 0.95919498 1.1241217 0.3735559 -1585.3707 0 1517400 -1585.3707 -1585.3707 -0.88157814 -0.55482544 -1.2370713 -0.85283772 -1585.3707 0 1517435 -1585.3707 -1585.3707 -0.002221745 -0.01529349 0.0060168595 0.0026113959 -1585.3707 0 Loop time of 1.47229 on 1 procs for 711 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 = -1585.31166284 -1585.37065998 -1585.37065998 Force two-norm initial, final = 12.7496 0.000104493 Force max component initial, final = 12.1949 2.49935e-05 Final line search alpha, max atom move = 1 2.49935e-05 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0311 | 1.0311 | 1.0311 | 0.0 | 70.03 Neigh | 0.26116 | 0.26116 | 0.26116 | 0.0 | 17.74 Comm | 0.054098 | 0.054098 | 0.054098 | 0.0 | 3.67 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.05 Other | | 0.125 | | | 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: 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 = 252 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 : 1517435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517435 -1584.7405 -1584.7405 2860.5611 -928.48979 680.03978 8830.1332 -1584.7405 0 1517500 -1584.7807 -1584.7807 -145.19299 283.24631 -576.74253 -142.08274 -1584.7807 0 1517600 -1584.7819 -1584.7819 7.3719629 20.70143 19.646734 -18.232275 -1584.7819 0 1517700 -1584.7819 -1584.7819 -37.139927 -29.490118 -62.901944 -19.02772 -1584.7819 0 1517800 -1584.7819 -1584.7819 0.60644938 0.56607825 0.65141495 0.60185493 -1584.7819 0 1517900 -1584.7819 -1584.7819 0.054614885 0.16607579 0.017824684 -0.020055819 -1584.7819 0 1518000 -1584.7819 -1584.7819 0.0034350381 0.0036273103 0.0016318803 0.0050459238 -1584.7819 0 1518100 -1584.7819 -1584.7819 0.0038986029 0.0018544477 0.0087459499 0.0010954111 -1584.7819 0 1518200 -1584.7819 -1584.7819 -0.00055660494 -0.00064776637 -0.00031239948 -0.00070964898 -1584.7819 0 1518300 -1584.7819 -1584.7819 -5.486703e-06 3.266782e-05 -4.5840828e-05 -3.2871016e-06 -1584.7819 0 1518363 -1584.7819 -1584.7819 1.1973157e-07 9.4981508e-08 1.9609418e-06 -1.6967286e-06 -1584.7819 0 Loop time of 1.78078 on 1 procs for 928 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 = -1584.74053549 -1584.78192241 -1584.78192241 Force two-norm initial, final = 10.6399 3.2312e-09 Force max component initial, final = 10.1759 2.26046e-09 Final line search alpha, max atom move = 1 2.26046e-09 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.295 | 1.295 | 1.295 | 0.0 | 72.72 Neigh | 0.2661 | 0.2661 | 0.2661 | 0.0 | 14.94 Comm | 0.064085 | 0.064085 | 0.064085 | 0.0 | 3.60 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.05 Other | | 0.1544 | | | 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: 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 = 224 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518363 -1584.2926 -1584.2926 2243.8923 -751.3571 518.80749 6964.2266 -1584.2926 0 1518400 -1584.3168 -1584.3168 261.4015 1709.768 95.64308 -1021.2066 -1584.3168 0 1518500 -1584.3185 -1584.3185 4.7015328 -2.7191074 -1.7714075 18.595113 -1584.3185 0 1518600 -1584.3185 -1584.3185 2.4559082 -2.5312778 7.7574469 2.1415555 -1584.3185 0 1518700 -1584.3185 -1584.3185 -2.1259382 -0.39274497 -6.4896088 0.50453918 -1584.3185 0 1518800 -1584.3185 -1584.3185 0.23343188 0.071840445 0.29731577 0.33113942 -1584.3185 0 1518900 -1584.3185 -1584.3185 -0.064486194 -0.065237881 -0.11017128 -0.018049418 -1584.3185 0 1518920 -1584.3185 -1584.3185 0.080807162 0.042452224 0.070685795 0.12928347 -1584.3185 0 Loop time of 1.09919 on 1 procs for 557 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 = -1584.29255034 -1584.31853369 -1584.31853369 Force two-norm initial, final = 8.39037 0.000214188 Force max component initial, final = 8.02822 0.000149034 Final line search alpha, max atom move = 1 0.000149034 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74757 | 0.74757 | 0.74757 | 0.0 | 68.01 Neigh | 0.22103 | 0.22103 | 0.22103 | 0.0 | 20.11 Comm | 0.042114 | 0.042114 | 0.042114 | 0.0 | 3.83 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.05 Other | | 0.08773 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 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 : 1518920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518920 -1583.966 -1583.966 1606.5403 -612.08142 372.17151 5059.5308 -1583.966 0 1519000 -1583.9797 -1583.9797 -56.801557 31.836222 -45.711988 -156.5289 -1583.9797 0 1519100 -1583.98 -1583.98 -5.3679904 -29.353269 -60.803536 74.052834 -1583.98 0 1519200 -1583.98 -1583.98 4.6377612 5.5450522 8.2588665 0.10936475 -1583.98 0 1519300 -1583.98 -1583.98 -0.8467003 -1.7923418 -1.0019368 0.25417773 -1583.98 0 1519329 -1583.98 -1583.98 0.058472854 0.043953397 -0.016114056 0.14757922 -1583.98 0 Loop time of 0.953943 on 1 procs for 409 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 = -1583.96604687 -1583.97997256 -1583.97997256 Force two-norm initial, final = 6.10334 0.000403106 Force max component initial, final = 5.83403 0.00017017 Final line search alpha, max atom move = 1 0.00017017 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61497 | 0.61497 | 0.61497 | 0.0 | 64.47 Neigh | 0.2131 | 0.2131 | 0.2131 | 0.0 | 22.34 Comm | 0.049301 | 0.049301 | 0.049301 | 0.0 | 5.17 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.04 Other | | 0.07609 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 1519329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519329 -1583.76 -1583.76 1046.7282 -367.34213 259.96208 3247.5646 -1583.76 0 1519400 -1583.7655 -1583.7655 39.523351 -72.627027 187.71934 3.4777404 -1583.7655 0 1519500 -1583.7657 -1583.7657 33.428201 39.588175 11.664809 49.031618 -1583.7657 0 1519600 -1583.7657 -1583.7657 -5.7609779 -2.5524421 -19.430054 4.6995621 -1583.7657 0 1519700 -1583.7657 -1583.7657 0.4175949 -0.53774891 1.9309789 -0.14044526 -1583.7657 0 1519800 -1583.7657 -1583.7657 -0.48353292 -0.47668479 -0.20614693 -0.76776704 -1583.7657 0 1519900 -1583.7657 -1583.7657 -0.98692198 -0.25462359 -0.53884801 -2.1672943 -1583.7657 0 1520000 -1583.7657 -1583.7657 0.066282359 0.12894299 0.0233004 0.046603691 -1583.7657 0 1520100 -1583.7657 -1583.7657 0.43548488 0.78450023 0.2842637 0.23769072 -1583.7657 0 1520106 -1583.7657 -1583.7657 0.0005079408 -0.0053002229 0.017230495 -0.01040645 -1583.7657 0 Loop time of 1.54443 on 1 procs for 777 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 = -1583.75996216 -1583.76565831 -1583.76565831 Force two-norm initial, final = 3.91153 5.38831e-05 Force max component initial, final = 3.74541 1.98741e-05 Final line search alpha, max atom move = 1 1.98741e-05 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.066 | 1.066 | 1.066 | 0.0 | 69.02 Neigh | 0.27502 | 0.27502 | 0.27502 | 0.0 | 17.81 Comm | 0.068323 | 0.068323 | 0.068323 | 0.0 | 4.42 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.05 Other | | 0.1341 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59442 ave 59442 max 59442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59442 Ave neighs/atom = 512.431 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 : 1520106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520106 -1583.6727 -1583.6727 458.34364 -107.82067 103.88481 1378.9668 -1583.6727 0 1520200 -1583.6737 -1583.6737 -14.094176 -16.090469 -19.179875 -7.0121847 -1583.6737 0 1520300 -1583.6737 -1583.6737 2.3263407 0.0035048034 4.9369946 2.0385226 -1583.6737 0 1520400 -1583.6737 -1583.6737 0.019238633 -0.25010278 0.29196743 0.015851254 -1583.6737 0 1520500 -1583.6737 -1583.6737 0.07998219 0.085813516 0.070166304 0.08396675 -1583.6737 0 1520600 -1583.6737 -1583.6737 0.0005535732 -0.00036200707 0.00031748629 0.0017052404 -1583.6737 0 1520672 -1583.6737 -1583.6737 0.0005236357 0.00045749718 0.00091134385 0.00020206608 -1583.6737 0 Loop time of 1.07616 on 1 procs for 566 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 = -1583.67265972 -1583.67371478 -1583.67371478 Force two-norm initial, final = 1.65584 1.4025e-06 Force max component initial, final = 1.59056 1.05124e-06 Final line search alpha, max atom move = 1 1.05124e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82513 | 0.82513 | 0.82513 | 0.0 | 76.67 Neigh | 0.096035 | 0.096035 | 0.096035 | 0.0 | 8.92 Comm | 0.053779 | 0.053779 | 0.053779 | 0.0 | 5.00 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.05 Other | | 0.1006 | | | 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: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 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 : 1520672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520672 -1583.7036 -1583.7036 -147.94388 34.299278 -17.342879 -460.78803 -1583.7036 0 1520700 -1583.7037 -1583.7037 -27.127942 -40.851984 -11.659266 -28.872576 -1583.7037 0 1520800 -1583.7037 -1583.7037 -1.7480734 6.5975601 10.81143 -22.653211 -1583.7037 0 1520900 -1583.7037 -1583.7037 -0.24011191 0.1997159 -1.0904518 0.17040024 -1583.7037 0 1521000 -1583.7037 -1583.7037 -0.46026417 -0.58657028 -1.3317652 0.53754295 -1583.7037 0 1521100 -1583.7037 -1583.7037 0.080196075 -0.036930362 0.15471329 0.1228053 -1583.7037 0 1521200 -1583.7037 -1583.7037 0.00042645952 0.0004402509 0.00021385311 0.00062527456 -1583.7037 0 1521300 -1583.7037 -1583.7037 5.3261712e-05 0.00011452893 0.00027751032 -0.00023225412 -1583.7037 0 1521340 -1583.7037 -1583.7037 3.1268052e-06 4.345932e-06 -3.3714692e-06 8.4059529e-06 -1583.7037 0 Loop time of 1.04603 on 1 procs for 668 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 = -1583.7036242 -1583.70373187 -1583.70373187 Force two-norm initial, final = 0.549544 2.03067e-08 Force max component initial, final = 0.531522 9.69632e-09 Final line search alpha, max atom move = 1 9.69632e-09 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84807 | 0.84807 | 0.84807 | 0.0 | 81.08 Neigh | 0.051722 | 0.051722 | 0.051722 | 0.0 | 4.94 Comm | 0.03883 | 0.03883 | 0.03883 | 0.0 | 3.71 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.07 Other | | 0.1065 | | | 10.18 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: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521340 -1583.8531 -1583.8531 -672.50418 294.92003 -158.23096 -2154.2016 -1583.8531 0 1521400 -1583.8557 -1583.8557 -34.967274 -61.647097 -1.7385386 -41.516185 -1583.8557 0 1521500 -1583.8558 -1583.8558 5.9882801 0.12529014 16.159865 1.679685 -1583.8558 0 1521600 -1583.8558 -1583.8558 -0.37755002 -1.4908217 0.6059548 -0.2477832 -1583.8558 0 1521700 -1583.8558 -1583.8558 -0.22101107 0.084427345 -0.12941137 -0.61804918 -1583.8558 0 1521800 -1583.8558 -1583.8558 -0.0038969698 0.0018599587 -0.0038111557 -0.0097397125 -1583.8558 0 1521886 -1583.8558 -1583.8558 0.00095364859 0.0063787119 -0.0029876644 -0.00053010174 -1583.8558 0 Loop time of 0.961855 on 1 procs for 546 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 = -1583.85309394 -1583.85579591 -1583.85579591 Force two-norm initial, final = 2.60303 1.07134e-05 Force max component initial, final = 2.48484 7.35704e-06 Final line search alpha, max atom move = 1 7.35704e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70429 | 0.70429 | 0.70429 | 0.0 | 73.22 Neigh | 0.13511 | 0.13511 | 0.13511 | 0.0 | 14.05 Comm | 0.037134 | 0.037134 | 0.037134 | 0.0 | 3.86 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.06 Other | | 0.08463 | | | 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: 59456 ave 59456 max 59456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59456 Ave neighs/atom = 512.552 Neighbor list builds = 129 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 : 1521886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521886 -1584.1216 -1584.1216 -1227.0552 458.69833 -282.88102 -3856.983 -1584.1216 0 1521900 -1584.1287 -1584.1287 -68.377031 -186.65505 -267.90275 249.42671 -1584.1287 0 1522000 -1584.1304 -1584.1304 -9.6666538 7.9114967 -0.88395695 -36.027501 -1584.1304 0 1522100 -1584.1304 -1584.1304 3.3620082 -5.4468133 8.0252402 7.5075977 -1584.1304 0 1522200 -1584.1304 -1584.1304 -3.6200237 6.9175389 -13.336506 -4.4411043 -1584.1304 0 1522300 -1584.1304 -1584.1304 -0.22427325 -0.93771115 -0.010601623 0.27549302 -1584.1304 0 1522400 -1584.1304 -1584.1304 -0.069468456 0.31530948 -0.26685605 -0.25685879 -1584.1304 0 1522500 -1584.1304 -1584.1304 0.028729714 0.045253827 -0.036616583 0.077551898 -1584.1304 0 1522600 -1584.1304 -1584.1304 -0.014740679 0.0053420059 -0.024225859 -0.025338184 -1584.1304 0 1522700 -1584.1304 -1584.1304 4.350554e-05 9.5213767e-05 -4.698738e-05 8.2290232e-05 -1584.1304 0 1522754 -1584.1304 -1584.1304 2.0863748e-06 2.4060939e-05 1.8820839e-05 -3.6622653e-05 -1584.1304 0 Loop time of 1.96288 on 1 procs for 868 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 = -1584.12160677 -1584.13039262 -1584.13039262 Force two-norm initial, final = 4.64976 5.63305e-08 Force max component initial, final = 4.44859 4.22402e-08 Final line search alpha, max atom move = 1 4.22402e-08 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5307 | 1.5307 | 1.5307 | 0.0 | 77.98 Neigh | 0.15277 | 0.15277 | 0.15277 | 0.0 | 7.78 Comm | 0.067791 | 0.067791 | 0.067791 | 0.0 | 3.45 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.05 Other | | 0.2105 | | | 10.72 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: 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 = 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 : 1522754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522754 -1584.511 -1584.511 -1801.1077 580.83515 -444.54105 -5539.6172 -1584.511 0 1522800 -1584.5284 -1584.5284 -148.26675 -75.519455 -78.34803 -290.93276 -1584.5284 0 1522900 -1584.5293 -1584.5293 49.603529 79.987962 31.004379 37.818245 -1584.5293 0 1523000 -1584.5293 -1584.5293 -1.5297112 -3.1465906 -8.90679 7.464247 -1584.5293 0 1523100 -1584.5293 -1584.5293 0.32624357 -1.5221401 1.5453607 0.95551004 -1584.5293 0 1523200 -1584.5293 -1584.5293 -1.7486265 -1.9683279 -0.30233216 -2.9752194 -1584.5293 0 1523300 -1584.5293 -1584.5293 -0.10512137 -0.10798686 -0.1861964 -0.021180846 -1584.5293 0 1523400 -1584.5293 -1584.5293 -0.078739294 0.0072882424 -0.016351683 -0.22715444 -1584.5293 0 1523477 -1584.5293 -1584.5293 0.086581017 0.20454644 0.3691931 -0.31399649 -1584.5293 0 Loop time of 1.47358 on 1 procs for 723 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 = -1584.5110092 -1584.52930461 -1584.52930461 Force two-norm initial, final = 6.66922 0.000609477 Force max component initial, final = 6.38833 0.000425669 Final line search alpha, max atom move = 1 0.000425669 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0339 | 1.0339 | 1.0339 | 0.0 | 70.16 Neigh | 0.24191 | 0.24191 | 0.24191 | 0.0 | 16.42 Comm | 0.061425 | 0.061425 | 0.061425 | 0.0 | 4.17 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.06 Other | | 0.1353 | | | 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: 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 = 194 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 : 1523477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523477 -1585.023 -1585.023 -2301.1342 724.36285 -526.74666 -7101.0188 -1585.023 0 1523500 -1585.0506 -1585.0506 192.30436 1507.1906 -831.87963 -98.397858 -1585.0506 0 1523600 -1585.0534 -1585.0534 -14.303191 -137.30365 -57.865174 152.25925 -1585.0534 0 1523700 -1585.0538 -1585.0538 -1.6576015 -2.7907573 -2.2761412 0.094093896 -1585.0538 0 1523800 -1585.0538 -1585.0538 5.3561048 7.2326857 5.2467054 3.5889233 -1585.0538 0 1523900 -1585.0538 -1585.0538 -0.76642936 -1.0724437 -0.83967811 -0.3871663 -1585.0538 0 1524000 -1585.0538 -1585.0538 -0.2917922 -0.37889565 -0.14203962 -0.35444133 -1585.0538 0 1524100 -1585.0538 -1585.0538 0.068108259 0.16499608 -0.002450878 0.041779577 -1585.0538 0 1524200 -1585.0538 -1585.0538 0.00040012157 0.0043046303 -0.0039989433 0.00089467768 -1585.0538 0 1524300 -1585.0538 -1585.0538 -3.9923943e-07 1.1126704e-05 7.7317968e-06 -2.0056219e-05 -1585.0538 0 1524400 -1585.0538 -1585.0538 -2.1986293e-08 -5.0744648e-08 2.8276549e-07 -2.9797972e-07 -1585.0538 0 1524448 -1585.0538 -1585.0538 -7.9762909e-09 -3.0846761e-08 3.7211296e-09 3.1967585e-09 -1585.0538 0 Loop time of 2.01855 on 1 procs for 971 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 = -1585.02298245 -1585.05377292 -1585.05377292 Force two-norm initial, final = 8.54496 6.02664e-11 Force max component initial, final = 8.18708 3.55529e-11 Final line search alpha, max atom move = 1 3.55529e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4896 | 1.4896 | 1.4896 | 0.0 | 73.79 Neigh | 0.22614 | 0.22614 | 0.22614 | 0.0 | 11.20 Comm | 0.070459 | 0.070459 | 0.070459 | 0.0 | 3.49 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.06 Other | | 0.231 | | | 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: 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 = 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 : 1524448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524448 -1585.6568 -1585.6568 -2782.5498 808.31621 -660.8443 -8495.1213 -1585.6568 0 1524500 -1585.6998 -1585.6998 -1219.7651 -508.22336 -1410.2153 -1740.8567 -1585.6998 0 1524600 -1585.7018 -1585.7018 -36.497926 -34.127569 -24.900252 -50.465956 -1585.7018 0 1524700 -1585.7022 -1585.7022 1.0041062 0.77899543 -0.94028284 3.1736061 -1585.7022 0 1524800 -1585.7022 -1585.7022 1.1507741 3.4806467 1.8757189 -1.9040433 -1585.7022 0 1524900 -1585.7022 -1585.7022 0.047420624 -0.18794926 0.13367839 0.19653274 -1585.7022 0 1525000 -1585.7022 -1585.7022 0.12768439 0.19016564 0.2780164 -0.085128874 -1585.7022 0 1525100 -1585.7022 -1585.7022 0.0043599904 -0.0056327721 0.018022748 0.00068999552 -1585.7022 0 1525200 -1585.7022 -1585.7022 5.1612259e-06 0.00030878666 0.0001131693 -0.00040647228 -1585.7022 0 1525300 -1585.7022 -1585.7022 -8.031998e-08 -2.4960889e-08 -1.5754248e-07 -5.8456574e-08 -1585.7022 0 1525327 -1585.7022 -1585.7022 -8.2053199e-08 -8.0837069e-08 -7.9341933e-08 -8.5980595e-08 -1585.7022 0 Loop time of 1.81163 on 1 procs for 879 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 = -1585.65683166 -1585.70216251 -1585.70216251 Force two-norm initial, final = 10.2249 2.16149e-10 Force max component initial, final = 9.79154 9.91032e-11 Final line search alpha, max atom move = 1 9.91032e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3152 | 1.3152 | 1.3152 | 0.0 | 72.60 Neigh | 0.26783 | 0.26783 | 0.26783 | 0.0 | 14.78 Comm | 0.065444 | 0.065444 | 0.065444 | 0.0 | 3.61 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.05 Other | | 0.162 | | | 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: 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 = 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 : 1525327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525327 -1586.4043 -1586.4043 -3172.1715 918.48928 -738.65698 -9696.3467 -1586.4043 0 1525400 -1586.4627 -1586.4627 -946.30399 -816.54017 -797.8786 -1224.4932 -1586.4627 0 1525500 -1586.4649 -1586.4649 61.917853 -99.563299 199.00772 86.309138 -1586.4649 0 1525600 -1586.4649 -1586.4649 7.2492673 4.4708337 6.1674374 11.109531 -1586.4649 0 1525700 -1586.465 -1586.465 5.3972284 21.935826 -7.5169713 1.7728309 -1586.465 0 1525800 -1586.465 -1586.465 -0.48033844 -0.58308157 -0.392006 -0.46592776 -1586.465 0 1525900 -1586.465 -1586.465 0.53891423 0.62801775 0.84129914 0.14742578 -1586.465 0 1526000 -1586.465 -1586.465 0.0091780294 -0.026391451 0.02091052 0.033015018 -1586.465 0 1526100 -1586.465 -1586.465 7.8876838e-05 0.00099240137 0.00041595334 -0.0011717242 -1586.465 0 1526200 -1586.465 -1586.465 1.0939199e-07 -1.7635831e-07 -1.1114444e-07 6.1567871e-07 -1586.465 0 1526277 -1586.465 -1586.465 1.8483101e-08 -3.0553412e-08 1.6990679e-08 6.9012035e-08 -1586.465 0 Loop time of 2.09671 on 1 procs for 950 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 = -1586.40426389 -1586.46495388 -1586.46495388 Force two-norm initial, final = 11.6749 1.05955e-10 Force max component initial, final = 11.1722 7.9518e-11 Final line search alpha, max atom move = 1 7.9518e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4751 | 1.4751 | 1.4751 | 0.0 | 70.35 Neigh | 0.32375 | 0.32375 | 0.32375 | 0.0 | 15.44 Comm | 0.075703 | 0.075703 | 0.075703 | 0.0 | 3.61 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.05 Other | | 0.2208 | | | 10.53 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: 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 = 270 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526277 -1587.2467 -1587.2467 -3516.8154 923.17645 -798.17216 -10675.451 -1587.2467 0 1526300 -1587.3122 -1587.3122 -291.93134 -894.29056 -63.286816 81.783347 -1587.3122 0 1526400 -1587.3209 -1587.3209 -31.16519 -134.73193 -42.814004 84.050365 -1587.3209 0 1526500 -1587.321 -1587.321 -1.5707908 -9.1498031 -15.093621 19.531052 -1587.321 0 1526600 -1587.321 -1587.321 -0.87605199 -0.28804011 -1.1208282 -1.2192877 -1587.321 0 1526700 -1587.321 -1587.321 -1.9202124 -4.1164538 0.27733074 -1.921514 -1587.321 0 1526800 -1587.321 -1587.321 0.0065285701 -0.18258251 1.1492866 -0.94711836 -1587.321 0 1526893 -1587.321 -1587.321 -0.070092667 -0.1003123 -0.22657177 0.11660608 -1587.321 0 Loop time of 1.49986 on 1 procs for 616 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 = -1587.24672966 -1587.32097097 -1587.32097097 Force two-norm initial, final = 12.8415 0.000329175 Force max component initial, final = 12.2954 0.000260856 Final line search alpha, max atom move = 1 0.000260856 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97027 | 0.97027 | 0.97027 | 0.0 | 64.69 Neigh | 0.32939 | 0.32939 | 0.32939 | 0.0 | 21.96 Comm | 0.070469 | 0.070469 | 0.070469 | 0.0 | 4.70 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.05 Other | | 0.1289 | | | 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: 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 = 260 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526893 -1588.1461 -1588.1461 -3643.6017 876.80038 -857.83709 -10949.768 -1588.1461 0 1526900 -1588.2008 -1588.2008 165.63922 -243.24311 756.82838 -16.667616 -1588.2008 0 1527000 -1588.2265 -1588.2265 36.274659 20.247796 20.871618 67.704563 -1588.2265 0 1527100 -1588.2266 -1588.2266 -19.38077 -41.826971 8.9638474 -25.279186 -1588.2266 0 1527200 -1588.2266 -1588.2266 3.400485 -19.238962 3.4624429 25.977974 -1588.2266 0 1527300 -1588.2266 -1588.2266 -0.076470349 -0.12885452 -0.074205073 -0.026351452 -1588.2266 0 1527400 -1588.2266 -1588.2266 -0.4567002 -0.44588629 -0.58791989 -0.33629441 -1588.2266 0 1527500 -1588.2266 -1588.2266 -0.070822201 -0.40855599 0.15110561 0.044983778 -1588.2266 0 1527600 -1588.2266 -1588.2266 0.076150505 -0.10260896 -0.14797981 0.47904028 -1588.2266 0 1527700 -1588.2266 -1588.2266 -0.019038034 -0.010327268 -0.018416601 -0.028370231 -1588.2266 0 1527800 -1588.2266 -1588.2266 -0.0012941402 -0.0021313166 -0.0003598646 -0.0013912395 -1588.2266 0 1527900 -1588.2266 -1588.2266 -0.00045812918 -0.00038061521 -0.00062855724 -0.0003652151 -1588.2266 0 1528000 -1588.2266 -1588.2266 -4.5501357e-06 -4.1145427e-06 -4.0742487e-06 -5.4616156e-06 -1588.2266 0 1528042 -1588.2266 -1588.2266 -4.3090482e-09 2.1688919e-07 -3.1680282e-07 8.6986491e-08 -1588.2266 0 Loop time of 2.20993 on 1 procs for 1149 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 = -1588.14609093 -1588.22660506 -1588.22660506 Force two-norm initial, final = 13.1808 5.81507e-10 Force max component initial, final = 12.6059 3.64584e-10 Final line search alpha, max atom move = 1 3.64584e-10 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6015 | 1.6015 | 1.6015 | 0.0 | 72.47 Neigh | 0.31673 | 0.31673 | 0.31673 | 0.0 | 14.33 Comm | 0.083282 | 0.083282 | 0.083282 | 0.0 | 3.77 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.01 Modify | 0.0013206 | 0.0013206 | 0.0013206 | 0.0 | 0.06 Other | | 0.2068 | | | 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 172 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528042 -1589.0294 -1589.0294 -3490.4036 784.07116 -856.48578 -10398.796 -1589.0294 0 1528100 -1589.1016 -1589.1016 -462.17997 -571.07585 -206.10475 -609.35931 -1589.1016 0 1528200 -1589.1033 -1589.1033 -9.8399606 -19.96589 8.1804791 -17.734471 -1589.1033 0 1528300 -1589.1033 -1589.1033 6.4747955 -5.814588 28.288772 -3.0497978 -1589.1033 0 1528400 -1589.1033 -1589.1033 1.6277854 3.0103105 1.4464078 0.42663797 -1589.1033 0 1528500 -1589.1033 -1589.1033 -0.78095374 1.852 -2.1253048 -2.0695564 -1589.1033 0 1528600 -1589.1033 -1589.1033 -0.01683616 -0.12158542 0.084429256 -0.013352311 -1589.1033 0 1528700 -1589.1033 -1589.1033 -0.018856512 -0.035910911 -0.054094811 0.033436185 -1589.1033 0 1528800 -1589.1033 -1589.1033 0.0099668688 -0.020473433 0.036605722 0.013768317 -1589.1033 0 1528900 -1589.1033 -1589.1033 1.5790308e-05 1.1575153e-05 2.5519808e-05 1.0275963e-05 -1589.1033 0 1529000 -1589.1033 -1589.1033 1.3417182e-07 2.0707486e-07 1.0012857e-07 9.5312032e-08 -1589.1033 0 1529100 -1589.1033 -1589.1033 -2.1261582e-08 -1.7882389e-08 -1.447913e-08 -3.1423227e-08 -1589.1033 0 1529126 -1589.1033 -1589.1033 1.6386296e-08 9.1844098e-09 -1.295425e-08 5.2928728e-08 -1589.1033 0 Loop time of 2.72413 on 1 procs for 1084 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 = -1589.02938028 -1589.10330747 -1589.10330747 Force two-norm initial, final = 12.5258 6.89265e-11 Force max component initial, final = 11.9664 6.09118e-11 Final line search alpha, max atom move = 1 6.09118e-11 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.954 | 1.954 | 1.954 | 0.0 | 71.73 Neigh | 0.44237 | 0.44237 | 0.44237 | 0.0 | 16.24 Comm | 0.099823 | 0.099823 | 0.099823 | 0.0 | 3.66 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.01 Modify | 0.0012593 | 0.0012593 | 0.0012593 | 0.0 | 0.05 Other | | 0.2264 | | | 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: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 207 Dangerous builds = 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 : 1529126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529126 -1589.7826 -1589.7826 -2962.593 545.91669 -702.86164 -8730.8342 -1589.7826 0 1529200 -1589.8328 -1589.8328 -351.97543 -95.030662 -604.17137 -356.72426 -1589.8328 0 1529300 -1589.8337 -1589.8337 -5.9816907 -2.9200453 -15.454336 0.42930944 -1589.8337 0 1529400 -1589.8337 -1589.8337 -0.59216995 -11.72506 -0.69441238 10.642963 -1589.8337 0 1529500 -1589.8337 -1589.8337 -0.017665437 0.05636651 0.080418675 -0.1897815 -1589.8337 0 1529596 -1589.8337 -1589.8337 0.012913241 0.059414562 -0.033031866 0.012357026 -1589.8337 0 Loop time of 1.17581 on 1 procs for 470 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 = -1589.78258592 -1589.83373881 -1589.83373881 Force two-norm initial, final = 10.5032 8.63004e-05 Force max component initial, final = 10.0429 6.83121e-05 Final line search alpha, max atom move = 1 6.83121e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78599 | 0.78599 | 0.78599 | 0.0 | 66.85 Neigh | 0.24447 | 0.24447 | 0.24447 | 0.0 | 20.79 Comm | 0.050612 | 0.050612 | 0.050612 | 0.0 | 4.30 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.04 Other | | 0.09412 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1529596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529596 -1590.2589 -1590.2589 -1826.3291 264.41618 -401.69281 -5341.7107 -1590.2589 0 1529600 -1590.27 -1590.27 647.1161 1441.4133 3811.2005 -3311.2655 -1590.27 0 1529700 -1590.2778 -1590.2778 25.441526 -0.44648039 51.244498 25.526561 -1590.2778 0 1529800 -1590.2779 -1590.2779 -1.7659787 -6.9589251 0.36158166 1.2994074 -1590.2779 0 1529900 -1590.2779 -1590.2779 0.10208788 1.3394844 -0.0045588524 -1.0286619 -1590.2779 0 1530000 -1590.2779 -1590.2779 -1.9073259 2.1677278 -4.227663 -3.6620426 -1590.2779 0 1530100 -1590.2779 -1590.2779 0.082348551 -0.08235505 0.41691181 -0.087511103 -1590.2779 0 1530200 -1590.2779 -1590.2779 0.29121394 0.53839625 0.23466855 0.10057702 -1590.2779 0 1530300 -1590.2779 -1590.2779 0.018837134 0.12036467 1.1242536 -1.1881069 -1590.2779 0 1530400 -1590.2779 -1590.2779 -0.0094547094 -0.030976062 -0.022897463 0.025509397 -1590.2779 0 1530500 -1590.2779 -1590.2779 -5.7037882e-05 -4.8944321e-05 -0.00013814873 1.5979408e-05 -1590.2779 0 1530579 -1590.2779 -1590.2779 5.6507055e-06 3.9370439e-06 1.5096332e-06 1.1505439e-05 -1590.2779 0 Loop time of 2.55104 on 1 procs for 983 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 = -1590.2588515 -1590.27789244 -1590.27789244 Force two-norm initial, final = 6.42596 3.77073e-08 Force max component initial, final = 6.14247 1.32308e-08 Final line search alpha, max atom move = 1 1.32308e-08 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8694 | 1.8694 | 1.8694 | 0.0 | 73.28 Neigh | 0.3491 | 0.3491 | 0.3491 | 0.0 | 13.68 Comm | 0.070561 | 0.070561 | 0.070561 | 0.0 | 2.77 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.01 Modify | 0.0011501 | 0.0011501 | 0.0011501 | 0.0 | 0.05 Other | | 0.2606 | | | 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 = 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 : 1530579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530579 -1590.3287 -1590.3287 -201.29016 -30.563512 51.582693 -624.88966 -1590.3287 0 1530600 -1590.329 -1590.329 -107.95218 17.149935 -91.756387 -249.25008 -1590.329 0 1530700 -1590.329 -1590.329 4.9275844 -3.256093 8.9551802 9.0836661 -1590.329 0 1530800 -1590.329 -1590.329 0.60182486 0.48422972 0.55062049 0.77062435 -1590.329 0 1530900 -1590.329 -1590.329 1.1516449 1.5944296 0.24239043 1.6181148 -1590.329 0 1531000 -1590.329 -1590.329 0.00093226844 0.009342913 -0.0047606655 -0.0017854422 -1590.329 0 1531100 -1590.329 -1590.329 -0.0055824892 -0.0046223687 -0.0037044942 -0.0084206047 -1590.329 0 1531200 -1590.329 -1590.329 0.0005467119 0.00075353093 0.0013300756 -0.00044347083 -1590.329 0 1531300 -1590.329 -1590.329 -6.5145263e-07 -1.3548454e-05 1.1706519e-05 -1.1242303e-07 -1590.329 0 1531360 -1590.329 -1590.329 -2.5932945e-07 -1.5981163e-07 -4.1356323e-07 -2.046135e-07 -1590.329 0 Loop time of 1.49246 on 1 procs for 781 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 = -1590.32872154 -1590.32898009 -1590.32898009 Force two-norm initial, final = 0.753852 9.25879e-10 Force max component initial, final = 0.718428 4.75458e-10 Final line search alpha, max atom move = 1 4.75458e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1462 | 1.1462 | 1.1462 | 0.0 | 76.80 Neigh | 0.12811 | 0.12811 | 0.12811 | 0.0 | 8.58 Comm | 0.05197 | 0.05197 | 0.05197 | 0.0 | 3.48 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.06 Other | | 0.1651 | | | 11.06 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: 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 = 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 : 1531360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531360 -1589.9639 -1589.9639 1546.2062 -417.72037 518.49845 4537.8405 -1589.9639 0 1531400 -1589.9755 -1589.9755 10.74543 -31.304703 132.16142 -68.620429 -1589.9755 0 1531500 -1589.9764 -1589.9764 -222.81353 -234.94151 -217.608 -215.89107 -1589.9764 0 1531600 -1589.9764 -1589.9764 2.159262 -0.21149286 -1.3219502 8.0112291 -1589.9764 0 1531700 -1589.9764 -1589.9764 -2.5786361 -6.4695309 1.979735 -3.2461126 -1589.9764 0 1531800 -1589.9764 -1589.9764 0.019852518 -0.0048984428 -0.056319837 0.12077583 -1589.9764 0 1531900 -1589.9764 -1589.9764 0.14765191 0.075794926 0.24544679 0.12171403 -1589.9764 0 1532000 -1589.9764 -1589.9764 0.0048171146 0.0031652515 0.0054190858 0.0058670064 -1589.9764 0 1532100 -1589.9764 -1589.9764 0.000225277 0.00023598379 0.00022826495 0.00021158224 -1589.9764 0 1532200 -1589.9764 -1589.9764 1.9348091e-08 -5.242996e-08 5.898786e-08 5.1486373e-08 -1589.9764 0 1532240 -1589.9764 -1589.9764 2.3087372e-08 1.0442126e-07 4.0669431e-08 -7.582858e-08 -1589.9764 0 Loop time of 1.69738 on 1 procs for 880 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 = -1589.96385148 -1589.97640333 -1589.97640333 Force two-norm initial, final = 5.4931 1.74012e-10 Force max component initial, final = 5.21699 1.20077e-10 Final line search alpha, max atom move = 1 1.20077e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2013 | 1.2013 | 1.2013 | 0.0 | 70.77 Neigh | 0.23129 | 0.23129 | 0.23129 | 0.0 | 13.63 Comm | 0.075042 | 0.075042 | 0.075042 | 0.0 | 4.42 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.05 Other | | 0.1887 | | | 11.12 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: 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 = 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 : 1532240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532240 -1589.2666 -1589.2666 2958.0184 -852.71856 893.87576 8832.8979 -1589.2666 0 1532300 -1589.3113 -1589.3113 -133.32703 204.68289 -252.11285 -352.55114 -1589.3113 0 1532400 -1589.3124 -1589.3124 -8.552032 5.3097319 -51.64712 20.681292 -1589.3124 0 1532500 -1589.3124 -1589.3124 -3.1746567 -3.2887115 -4.2040981 -2.0311606 -1589.3124 0 1532600 -1589.3124 -1589.3124 2.4143441 2.1955377 4.0735147 0.97397996 -1589.3124 0 1532643 -1589.3124 -1589.3124 0.03290356 0.061776066 -0.23295249 0.26988711 -1589.3124 0 Loop time of 1.19217 on 1 procs for 403 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 = -1589.26660094 -1589.3124112 -1589.3124112 Force two-norm initial, final = 10.6869 0.000578632 Force max component initial, final = 10.1564 0.000310304 Final line search alpha, max atom move = 1 0.000310304 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75226 | 0.75226 | 0.75226 | 0.0 | 63.10 Neigh | 0.28091 | 0.28091 | 0.28091 | 0.0 | 23.56 Comm | 0.070921 | 0.070921 | 0.070921 | 0.0 | 5.95 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.04 Other | | 0.08748 | | | 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: 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 = 155 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 : 1532643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532643 -1588.401 -1588.401 3907.678 -1009.7159 1125.5493 11607.201 -1588.401 0 1532700 -1588.4745 -1588.4745 -40.765344 -61.246969 4.7584401 -65.807504 -1588.4745 0 1532800 -1588.4759 -1588.4759 -33.365054 -3.1956637 -22.269591 -74.629906 -1588.4759 0 1532900 -1588.4761 -1588.4761 -7.5321002 -7.3643515 -6.7406897 -8.4912594 -1588.4761 0 1533000 -1588.4761 -1588.4761 5.9647961 6.733632 0.75338347 10.407373 -1588.4761 0 1533100 -1588.4761 -1588.4761 -1.6668949 -6.2301961 0.34759153 0.88191979 -1588.4761 0 1533200 -1588.4761 -1588.4761 0.16978423 -0.069508149 0.38073438 0.19812646 -1588.4761 0 1533300 -1588.4761 -1588.4761 0.11911051 0.27756689 0.31381301 -0.23404838 -1588.4761 0 1533400 -1588.4761 -1588.4761 0.003122991 -0.086490597 -0.033078881 0.12893845 -1588.4761 0 1533500 -1588.4761 -1588.4761 4.2692827e-05 -2.7940296e-05 0.00013778694 1.8231833e-05 -1588.4761 0 1533600 -1588.4761 -1588.4761 -5.7645461e-08 5.6230395e-08 -1.5923139e-07 -6.9935387e-08 -1588.4761 0 1533623 -1588.4761 -1588.4761 2.373975e-07 3.3475456e-07 1.1074347e-07 2.6669447e-07 -1588.4761 0 Loop time of 2.43156 on 1 procs for 980 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 = -1588.40104624 -1588.47607001 -1588.47607001 Force two-norm initial, final = 14.015 5.83016e-10 Force max component initial, final = 13.3503 3.85228e-10 Final line search alpha, max atom move = 1 3.85228e-10 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8021 | 1.8021 | 1.8021 | 0.0 | 74.11 Neigh | 0.25257 | 0.25257 | 0.25257 | 0.0 | 10.39 Comm | 0.098182 | 0.098182 | 0.098182 | 0.0 | 4.04 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.04 Other | | 0.2774 | | | 11.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1533623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533623 -1587.504 -1587.504 4212.3315 -1191.0744 1209.6835 12618.385 -1587.504 0 1533700 -1587.5885 -1587.5885 106.66363 175.68646 120.46122 23.843198 -1587.5885 0 1533800 -1587.59 -1587.59 -9.2720327 41.177721 -85.36909 16.375271 -1587.59 0 1533900 -1587.59 -1587.59 -3.9212277 1.3652428 -8.6032808 -4.5256453 -1587.59 0 1534000 -1587.59 -1587.59 -0.35162596 -0.13896008 -1.3113244 0.39540663 -1587.59 0 1534100 -1587.59 -1587.59 2.2163501 0.010452762 1.9478485 4.6907491 -1587.59 0 1534200 -1587.59 -1587.59 -0.50802717 -0.58766906 -0.10619507 -0.83021738 -1587.59 0 1534300 -1587.59 -1587.59 0.42790856 0.63187666 0.083458573 0.56839046 -1587.59 0 1534400 -1587.59 -1587.59 0.29817823 0.012282444 0.60515618 0.27709605 -1587.59 0 1534500 -1587.59 -1587.59 0.0020457869 0.0085179025 0.0029114109 -0.0052919527 -1587.59 0 1534600 -1587.59 -1587.59 -0.0098128825 -0.011517495 -0.00393953 -0.013981622 -1587.59 0 1534621 -1587.59 -1587.59 -0.005153522 -0.00057142484 -0.0046260676 -0.010263074 -1587.59 0 Loop time of 1.91091 on 1 procs for 998 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 = -1587.50395928 -1587.58998139 -1587.58998139 Force two-norm initial, final = 15.2364 1.56078e-05 Force max component initial, final = 14.5189 1.18081e-05 Final line search alpha, max atom move = 1 1.18081e-05 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3816 | 1.3816 | 1.3816 | 0.0 | 72.30 Neigh | 0.2615 | 0.2615 | 0.2615 | 0.0 | 13.68 Comm | 0.10697 | 0.10697 | 0.10697 | 0.0 | 5.60 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.05 Other | | 0.1596 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59639 ave 59639 max 59639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59639 Ave neighs/atom = 514.129 Neighbor list builds = 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 : 1534621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534621 -1588.0851 -1588.0851 -2208.899 -458.97809 342.23664 -6509.9555 -1588.0851 0 1534700 -1588.1119 -1588.1119 -399.5106 -429.48491 -339.92449 -429.12241 -1588.1119 0 1534800 -1588.1122 -1588.1122 0.9154374 -6.9515117 -1.9539251 11.651749 -1588.1122 0 1534900 -1588.1122 -1588.1122 -2.4239251 3.7656597 -8.6959856 -2.3414493 -1588.1122 0 1535000 -1588.1122 -1588.1122 -3.3621821 -5.0722482 -4.072545 -0.94175299 -1588.1122 0 1535100 -1588.1122 -1588.1122 -0.0088431275 0.018471421 -0.042891159 -0.002109645 -1588.1122 0 1535200 -1588.1122 -1588.1122 0.00025906661 0.00081352985 0.00055316088 -0.0005894909 -1588.1122 0 1535300 -1588.1122 -1588.1122 5.9561371e-07 3.9339321e-06 -4.9924315e-06 2.8453405e-06 -1588.1122 0 1535331 -1588.1122 -1588.1122 -7.6232174e-08 2.2016394e-07 -5.9351999e-08 -3.8950846e-07 -1588.1122 0 Loop time of 1.46433 on 1 procs for 710 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 = -1588.08514187 -1588.11221248 -1588.11221248 Force two-norm initial, final = 7.81971 6.02891e-10 Force max component initial, final = 7.49357 4.48374e-10 Final line search alpha, max atom move = 1 4.48374e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0758 | 1.0758 | 1.0758 | 0.0 | 73.47 Neigh | 0.21603 | 0.21603 | 0.21603 | 0.0 | 14.75 Comm | 0.052125 | 0.052125 | 0.052125 | 0.0 | 3.56 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.05 Other | | 0.1194 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59679 ave 59679 max 59679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59679 Ave neighs/atom = 514.474 Neighbor list builds = 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 : 1535331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535331 -1587.2066 -1587.2066 3924.3535 -1385.6371 1345.0859 11813.612 -1587.2066 0 1535400 -1587.2803 -1587.2803 33.138206 37.802432 18.047917 43.564269 -1587.2803 0 1535500 -1587.282 -1587.282 4.4793984 35.78585 -23.999259 1.6516039 -1587.282 0 1535600 -1587.2822 -1587.2822 -27.304379 -63.707872 0.43088243 -18.636147 -1587.2822 0 1535700 -1587.2823 -1587.2823 13.349347 -5.3705252 40.906422 4.5121444 -1587.2823 0 1535800 -1587.2823 -1587.2823 3.3747014 -3.6935275 6.7027769 7.1148548 -1587.2823 0 1535900 -1587.2823 -1587.2823 0.78600554 -0.40479666 2.4123033 0.35050995 -1587.2823 0 1536000 -1587.2823 -1587.2823 2.0788926 1.0146832 2.7313507 2.4906438 -1587.2823 0 1536100 -1587.2823 -1587.2823 0.0057238602 0.020287776 -0.015074095 0.0119579 -1587.2823 0 1536200 -1587.2823 -1587.2823 0.017491683 0.019801439 0.012567741 0.020105867 -1587.2823 0 1536300 -1587.2823 -1587.2823 -0.0045876685 4.3662868e-05 -0.018677118 0.0048704497 -1587.2823 0 1536400 -1587.2823 -1587.2823 -0.0040732407 0.013539906 0.011876241 -0.037635869 -1587.2823 0 1536500 -1587.2823 -1587.2823 1.9163539e-05 4.8630322e-05 -6.3382368e-06 1.5198532e-05 -1587.2823 0 1536600 -1587.2823 -1587.2823 5.8801889e-08 2.6984855e-08 3.5646677e-08 1.1377414e-07 -1587.2823 0 1536604 -1587.2823 -1587.2823 5.9104558e-08 4.2474273e-08 7.0693952e-08 6.4145449e-08 -1587.2823 0 Loop time of 2.93838 on 1 procs for 1273 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 = -1587.20659971 -1587.28225973 -1587.28225973 Force two-norm initial, final = 14.3204 1.95066e-10 Force max component initial, final = 13.5952 8.13827e-11 Final line search alpha, max atom move = 1 8.13827e-11 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1137 | 2.1137 | 2.1137 | 0.0 | 71.93 Neigh | 0.44536 | 0.44536 | 0.44536 | 0.0 | 15.16 Comm | 0.12415 | 0.12415 | 0.12415 | 0.0 | 4.23 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.01 Modify | 0.001534 | 0.001534 | 0.001534 | 0.0 | 0.05 Other | | 0.2533 | | | 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: 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 = 303 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 : 1536604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536604 -1586.4601 -1586.4601 3638.2494 -1261.2823 1194.5335 10981.497 -1586.4601 0 1536700 -1586.5243 -1586.5243 -58.474416 -421.28271 71.558699 174.30076 -1586.5243 0 1536800 -1586.5246 -1586.5246 -4.8438284 -6.0634054 -2.6469965 -5.8210834 -1586.5246 0 1536900 -1586.5247 -1586.5247 -0.70957369 -5.2200444 4.8962949 -1.8049716 -1586.5247 0 1537000 -1586.5247 -1586.5247 2.4421758 1.3291954 10.698203 -4.7008711 -1586.5247 0 1537100 -1586.5247 -1586.5247 2.0148444 -0.59165036 3.7706812 2.8655022 -1586.5247 0 1537200 -1586.5247 -1586.5247 0.069331572 0.17215676 -0.60209983 0.63793779 -1586.5247 0 1537300 -1586.5247 -1586.5247 -0.38280314 0.52881085 -0.66182919 -1.0153911 -1586.5247 0 1537400 -1586.5247 -1586.5247 -0.14291149 -0.36132972 -0.3245073 0.25710256 -1586.5247 0 1537500 -1586.5247 -1586.5247 0.52757201 0.36356515 0.42494421 0.79420666 -1586.5247 0 1537582 -1586.5247 -1586.5247 -0.026454491 -0.0096168697 0.052543477 -0.12229008 -1586.5247 0 Loop time of 2.37288 on 1 procs for 978 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 = -1586.46010067 -1586.52465796 -1586.52465796 Force two-norm initial, final = 13.2927 0.000189705 Force max component initial, final = 12.6427 0.000140784 Final line search alpha, max atom move = 1 0.000140784 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6932 | 1.6932 | 1.6932 | 0.0 | 71.36 Neigh | 0.3553 | 0.3553 | 0.3553 | 0.0 | 14.97 Comm | 0.091291 | 0.091291 | 0.091291 | 0.0 | 3.85 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.05 Other | | 0.2316 | | | 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: 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 = 273 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 : 1537582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537582 -1585.8215 -1585.8215 3157.2092 -1096.6049 998.95988 9569.2725 -1585.8215 0 1537600 -1585.8647 -1585.8647 -796.38606 -1075.6388 -735.54794 -577.97144 -1585.8647 0 1537700 -1585.8704 -1585.8704 7.9721054 13.157046 0.82913204 9.9301386 -1585.8704 0 1537800 -1585.8705 -1585.8705 -10.671414 -4.620196 -17.635726 -9.758319 -1585.8705 0 1537900 -1585.8705 -1585.8705 4.7837014 0.49402393 -0.42510039 14.282181 -1585.8705 0 1538000 -1585.8705 -1585.8705 0.47437918 1.6056327 -2.5121218 2.3296267 -1585.8705 0 1538100 -1585.8705 -1585.8705 -0.17716747 -0.3310133 -0.34438203 0.14389291 -1585.8705 0 1538200 -1585.8705 -1585.8705 -0.032781878 -0.042785714 -0.028779078 -0.026780842 -1585.8705 0 1538300 -1585.8705 -1585.8705 -1.1013641e-05 -2.0625641e-05 -2.2465971e-05 1.005069e-05 -1585.8705 0 1538400 -1585.8705 -1585.8705 -2.9245677e-08 -4.2924818e-08 -5.9661904e-08 1.4849692e-08 -1585.8705 0 1538416 -1585.8705 -1585.8705 -5.2763162e-09 3.510966e-09 7.71616e-09 -2.7056075e-08 -1585.8705 0 Loop time of 1.87097 on 1 procs for 834 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 = -1585.82149777 -1585.87046338 -1585.87046338 Force two-norm initial, final = 11.5728 4.58298e-11 Force max component initial, final = 11.021 3.116e-11 Final line search alpha, max atom move = 1 3.116e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3137 | 1.3137 | 1.3137 | 0.0 | 70.22 Neigh | 0.32459 | 0.32459 | 0.32459 | 0.0 | 17.35 Comm | 0.064618 | 0.064618 | 0.064618 | 0.0 | 3.45 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.0011215 | 0.0011215 | 0.0011215 | 0.0 | 0.06 Other | | 0.1667 | | | 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: 59575 ave 59575 max 59575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59575 Ave neighs/atom = 513.578 Neighbor list builds = 187 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 : 1538416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538416 -1585.3027 -1585.3027 2578.7372 -914.62925 804.99486 7845.846 -1585.3027 0 1538500 -1585.3354 -1585.3354 34.179648 162.78962 -87.200733 26.950061 -1585.3354 0 1538600 -1585.3359 -1585.3359 38.589683 16.74325 83.155947 15.869852 -1585.3359 0 1538700 -1585.3359 -1585.3359 -1.2770051 -0.98126454 -1.5829386 -1.2668122 -1585.3359 0 1538800 -1585.3359 -1585.3359 -1.5661203 -1.0624149 -5.5340873 1.8981412 -1585.3359 0 1538900 -1585.3359 -1585.3359 0.14370531 -0.034132501 0.076387397 0.38886104 -1585.3359 0 1539000 -1585.3359 -1585.3359 0.042139917 0.010041677 0.060743633 0.055634441 -1585.3359 0 1539100 -1585.3359 -1585.3359 0.027103489 0.053837693 0.011222965 0.016249811 -1585.3359 0 1539200 -1585.3359 -1585.3359 0.0025121211 0.0022527182 0.0020027817 0.0032808633 -1585.3359 0 1539269 -1585.3359 -1585.3359 -1.8654729e-06 -7.7395919e-06 -4.0087164e-06 6.1518897e-06 -1585.3359 0 Loop time of 1.72027 on 1 procs for 853 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 = -1585.30270031 -1585.33586216 -1585.33586216 Force two-norm initial, final = 9.4868 1.24007e-08 Force max component initial, final = 9.03918 8.91969e-09 Final line search alpha, max atom move = 1 8.91969e-09 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2418 | 1.2418 | 1.2418 | 0.0 | 72.18 Neigh | 0.26984 | 0.26984 | 0.26984 | 0.0 | 15.69 Comm | 0.062926 | 0.062926 | 0.062926 | 0.0 | 3.66 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.05 Other | | 0.1446 | | | 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: 59492 ave 59492 max 59492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59492 Ave neighs/atom = 512.862 Neighbor list builds = 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 : 1539269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539269 -1584.9064 -1584.9064 1958.7461 -733.14736 600.97109 6008.4146 -1584.9064 0 1539300 -1584.9246 -1584.9246 -658.71773 -1012.6413 -239.2604 -724.25152 -1584.9246 0 1539400 -1584.926 -1584.926 -0.05644244 12.998193 4.4349422 -17.602462 -1584.926 0 1539500 -1584.926 -1584.926 -26.937425 -42.183465 -3.6867222 -34.942087 -1584.926 0 1539600 -1584.926 -1584.926 -7.9683205 -7.1013329 -12.948389 -3.8552401 -1584.926 0 1539700 -1584.926 -1584.926 0.22703255 -0.93688301 0.53845202 1.0795286 -1584.926 0 1539800 -1584.926 -1584.926 -0.31107968 -0.73167037 -0.078931976 -0.12263668 -1584.926 0 1539835 -1584.926 -1584.926 0.019947893 -0.04027674 0.21518999 -0.11506958 -1584.926 0 Loop time of 1.09921 on 1 procs for 566 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 = -1584.90637742 -1584.92602847 -1584.92602847 Force two-norm initial, final = 7.26589 0.000308041 Force max component initial, final = 6.92426 0.000248041 Final line search alpha, max atom move = 1 0.000248041 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74386 | 0.74386 | 0.74386 | 0.0 | 67.67 Neigh | 0.21879 | 0.21879 | 0.21879 | 0.0 | 19.90 Comm | 0.04389 | 0.04389 | 0.04389 | 0.0 | 3.99 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.05 Other | | 0.09192 | | | 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: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 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 : 1539835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539835 -1584.6336 -1584.6336 1366.6303 -553.99231 430.38464 4223.4985 -1584.6336 0 1539900 -1584.6429 -1584.6429 -26.469324 -31.665633 -2.3449135 -45.397427 -1584.6429 0 1540000 -1584.6431 -1584.6431 15.189143 5.46042 32.755114 7.351894 -1584.6431 0 1540100 -1584.6432 -1584.6432 -18.693079 -18.449453 -43.348832 5.7190496 -1584.6432 0 1540200 -1584.6432 -1584.6432 0.10015963 -0.22568142 0.58440608 -0.05824577 -1584.6432 0 1540268 -1584.6432 -1584.6432 -0.25269591 0.20915009 -0.4269662 -0.54027163 -1584.6432 0 Loop time of 0.907091 on 1 procs for 433 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 = -1584.63360995 -1584.64315238 -1584.64315238 Force two-norm initial, final = 5.10636 0.0011562 Force max component initial, final = 4.86837 0.00062276 Final line search alpha, max atom move = 1 0.00062276 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59796 | 0.59796 | 0.59796 | 0.0 | 65.92 Neigh | 0.19327 | 0.19327 | 0.19327 | 0.0 | 21.31 Comm | 0.037272 | 0.037272 | 0.037272 | 0.0 | 4.11 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.06 Other | | 0.07798 | | | 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: 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 = 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 : 1540268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540268 -1584.4837 -1584.4837 760.71139 -233.89426 224.87631 2291.1521 -1584.4837 0 1540300 -1584.4864 -1584.4864 2.1510287 -5.1300239 14.206163 -2.6230525 -1584.4864 0 1540400 -1584.4866 -1584.4866 -17.553531 -19.163723 -1.2298632 -32.267008 -1584.4866 0 1540500 -1584.4866 -1584.4866 -2.9627797 -6.0971901 -0.0075952323 -2.7835539 -1584.4866 0 1540600 -1584.4866 -1584.4866 -0.071172551 -0.98740336 0.30693605 0.46694965 -1584.4866 0 1540700 -1584.4866 -1584.4866 -0.22190998 -0.3245008 -0.23817732 -0.10305184 -1584.4866 0 1540800 -1584.4866 -1584.4866 0.00060988996 0.00062140541 -0.00030582451 0.001514089 -1584.4866 0 1540900 -1584.4866 -1584.4866 3.4595193e-05 -0.0026037446 0.0021095406 0.00059798959 -1584.4866 0 1541000 -1584.4866 -1584.4866 1.2054948e-06 -6.6786474e-05 -5.0322328e-05 0.00012072529 -1584.4866 0 1541060 -1584.4866 -1584.4866 8.7191581e-08 -3.8744057e-07 -2.9198111e-08 6.7821342e-07 -1584.4866 0 Loop time of 1.42934 on 1 procs for 792 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1584.48368423 -1584.48661124 -1584.48661124 Force two-norm initial, final = 2.76316 9.6759e-10 Force max component initial, final = 2.6414 7.81892e-10 Final line search alpha, max atom move = 1 7.81892e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0725 | 1.0725 | 1.0725 | 0.0 | 75.03 Neigh | 0.16103 | 0.16103 | 0.16103 | 0.0 | 11.27 Comm | 0.055348 | 0.055348 | 0.055348 | 0.0 | 3.87 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.06 Other | | 0.1394 | | | 9.75 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: 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 = 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 : 1541060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541060 -1584.4553 -1584.4553 158.73626 -61.247801 69.135577 468.32102 -1584.4553 0 1541100 -1584.4554 -1584.4554 11.307401 -7.5622743 7.6854455 33.79903 -1584.4554 0 1541200 -1584.4555 -1584.4555 0.622147 1.3957197 0.065745882 0.40497536 -1584.4555 0 1541300 -1584.4555 -1584.4555 0.52498719 0.22232266 0.98747183 0.36516709 -1584.4555 0 1541400 -1584.4555 -1584.4555 -0.020186075 0.034350639 -0.86842625 0.77351738 -1584.4555 0 1541403 -1584.4555 -1584.4555 -0.052339706 -0.63051872 0.26618426 0.20731535 -1584.4555 0 Loop time of 0.600508 on 1 procs for 343 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1584.45533602 -1584.45545823 -1584.45545823 Force two-norm initial, final = 0.56909 0.000923756 Force max component initial, final = 0.539961 0.000726986 Final line search alpha, max atom move = 1 0.000726986 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45879 | 0.45879 | 0.45879 | 0.0 | 76.40 Neigh | 0.058938 | 0.058938 | 0.058938 | 0.0 | 9.81 Comm | 0.023191 | 0.023191 | 0.023191 | 0.0 | 3.86 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.07 Other | | 0.0591 | | | 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: 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 = 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 : 1541403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541403 -1584.5487 -1584.5487 -451.12156 151.8148 -137.47991 -1367.6996 -1584.5487 0 1541500 -1584.5497 -1584.5497 -22.738869 -10.660209 -17.590279 -39.96612 -1584.5497 0 1541600 -1584.5497 -1584.5497 1.6786107 1.9316645 2.0256712 1.0784964 -1584.5497 0 1541700 -1584.5497 -1584.5497 -0.14643371 -0.062180045 -0.43284713 0.055726049 -1584.5497 0 1541761 -1584.5497 -1584.5497 -0.30132461 -0.33073196 -0.30446456 -0.2687773 -1584.5497 0 Loop time of 0.692643 on 1 procs for 358 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1584.54870858 -1584.54974311 -1584.54974311 Force two-norm initial, final = 1.64769 0.000799731 Force max component initial, final = 1.57695 0.000381309 Final line search alpha, max atom move = 1 0.000381309 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4852 | 0.4852 | 0.4852 | 0.0 | 70.05 Neigh | 0.11645 | 0.11645 | 0.11645 | 0.0 | 16.81 Comm | 0.02771 | 0.02771 | 0.02771 | 0.0 | 4.00 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.06 Other | | 0.06279 | | | 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: 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 = 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 : 1541761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541761 -1584.7646 -1584.7646 -968.03392 448.71641 -307.13943 -3045.6787 -1584.7646 0 1541800 -1584.7696 -1584.7696 -286.01398 -268.65935 -141.20152 -448.18106 -1584.7696 0 1541900 -1584.77 -1584.77 -13.141913 -56.505948 45.325797 -28.245588 -1584.77 0 1542000 -1584.77 -1584.77 -2.0956704 -0.2021349 -2.1556562 -3.9292202 -1584.77 0 1542100 -1584.77 -1584.77 -2.078731 -7.0182412 -1.452006 2.2340542 -1584.77 0 1542200 -1584.77 -1584.77 -0.17763341 -0.25373025 -0.29416489 0.014994916 -1584.77 0 1542300 -1584.77 -1584.77 -0.00045532862 -0.00035879175 -0.00058879477 -0.00041839933 -1584.77 0 1542400 -1584.77 -1584.77 -2.2830148e-05 -1.9126586e-05 -6.0381632e-05 1.1017774e-05 -1584.77 0 1542500 -1584.77 -1584.77 -2.9030973e-07 -9.4596073e-07 -2.4016621e-07 3.1519774e-07 -1584.77 0 1542519 -1584.77 -1584.77 1.8721037e-06 1.5474094e-06 3.4252909e-06 6.4361074e-07 -1584.77 0 Loop time of 1.64953 on 1 procs for 758 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 = -1584.76456201 -1584.77001625 -1584.77001625 Force two-norm initial, final = 3.69269 4.72051e-09 Force max component initial, final = 3.51145 3.94869e-09 Final line search alpha, max atom move = 1 3.94869e-09 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2073 | 1.2073 | 1.2073 | 0.0 | 73.19 Neigh | 0.2322 | 0.2322 | 0.2322 | 0.0 | 14.08 Comm | 0.058951 | 0.058951 | 0.058951 | 0.0 | 3.57 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.05 Other | | 0.1499 | | | 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: 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 = 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 : 1542519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542519 -1585.1029 -1585.1029 -1577.4676 560.48472 -474.46771 -4818.42 -1585.1029 0 1542600 -1585.1162 -1585.1162 -22.182376 7.6254177 -22.980415 -51.192129 -1585.1162 0 1542700 -1585.1164 -1585.1164 -2.7616979 -1.7474969 -1.6208229 -4.9167739 -1585.1164 0 1542800 -1585.1164 -1585.1164 -5.6250485 -9.2791821 -3.8156594 -3.780304 -1585.1164 0 1542900 -1585.1164 -1585.1164 -2.4388614 -1.5449305 -2.6291933 -3.1424603 -1585.1164 0 1543000 -1585.1164 -1585.1164 -0.021181934 0.032894029 0.023378074 -0.11981791 -1585.1164 0 1543090 -1585.1164 -1585.1164 -0.023438021 -0.10427968 0.049649389 -0.015683768 -1585.1164 0 Loop time of 1.27507 on 1 procs for 571 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 = -1585.10292098 -1585.11644655 -1585.11644655 Force two-norm initial, final = 5.81207 0.000140998 Force max component initial, final = 5.55463 0.000120186 Final line search alpha, max atom move = 1 0.000120186 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80579 | 0.80579 | 0.80579 | 0.0 | 63.20 Neigh | 0.29449 | 0.29449 | 0.29449 | 0.0 | 23.10 Comm | 0.05161 | 0.05161 | 0.05161 | 0.0 | 4.05 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.05 Other | | 0.1224 | | | 9.60 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: 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 = 248 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543090 -1585.5644 -1585.5644 -2053.7317 744.42092 -622.85721 -6282.7589 -1585.5644 0 1543100 -1585.5841 -1585.5841 403.73392 1348.0707 -49.596181 -87.272797 -1585.5841 0 1543200 -1585.5887 -1585.5887 -22.613831 -108.63203 85.109136 -44.318602 -1585.5887 0 1543300 -1585.5887 -1585.5887 2.2337045 10.204864 11.971087 -15.474837 -1585.5887 0 1543400 -1585.5887 -1585.5887 -0.8460798 -1.5416113 -0.27042612 -0.72620199 -1585.5887 0 1543500 -1585.5887 -1585.5887 -1.8416191 -0.54411696 -1.2522342 -3.7285063 -1585.5887 0 1543600 -1585.5887 -1585.5887 0.61268149 0.43296957 0.74622727 0.65884763 -1585.5887 0 1543700 -1585.5887 -1585.5887 0.084121127 -0.16219374 0.17622885 0.23832826 -1585.5887 0 1543759 -1585.5887 -1585.5887 -0.028823763 0.024501082 -0.088481314 -0.022491057 -1585.5887 0 Loop time of 1.49448 on 1 procs for 669 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 = -1585.56444001 -1585.58868911 -1585.58868911 Force two-norm initial, final = 7.59302 0.000117224 Force max component initial, final = 7.24129 0.000101957 Final line search alpha, max atom move = 1 0.000101957 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0119 | 1.0119 | 1.0119 | 0.0 | 67.71 Neigh | 0.29489 | 0.29489 | 0.29489 | 0.0 | 19.73 Comm | 0.057606 | 0.057606 | 0.057606 | 0.0 | 3.85 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.06 Other | | 0.129 | | | 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: 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 = 212 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543759 -1586.1471 -1586.1471 -2517.4941 918.08969 -758.8193 -7711.7528 -1586.1471 0 1543800 -1586.1816 -1586.1816 -952.50036 575.87341 -439.67766 -2993.6968 -1586.1816 0 1543900 -1586.1844 -1586.1844 44.964232 227.21056 -41.811871 -50.505991 -1586.1844 0 1544000 -1586.1845 -1586.1845 -2.6272114 4.1946169 0.91149873 -12.98775 -1586.1845 0 1544100 -1586.1845 -1586.1845 -0.85761158 1.9510187 -3.600621 -0.92323248 -1586.1845 0 1544200 -1586.1845 -1586.1845 0.13815756 -0.56151505 0.12586374 0.85012398 -1586.1845 0 1544300 -1586.1845 -1586.1845 -0.3579642 -0.38888812 -0.59242255 -0.092581932 -1586.1845 0 1544400 -1586.1845 -1586.1845 0.53128737 -0.37805859 0.78839186 1.1835288 -1586.1845 0 1544500 -1586.1845 -1586.1845 0.11905369 0.63877027 -0.3252115 0.043602287 -1586.1845 0 1544600 -1586.1845 -1586.1845 0.098896973 0.090575886 0.18441976 0.021695278 -1586.1845 0 1544700 -1586.1845 -1586.1845 0.00065546739 0.00032238635 0.00094889637 0.00069511944 -1586.1845 0 1544800 -1586.1845 -1586.1845 4.8325845e-05 0.00012478397 4.6144099e-05 -2.5950536e-05 -1586.1845 0 1544900 -1586.1845 -1586.1845 -2.1092676e-07 -5.0090083e-07 -1.7319524e-08 -1.1455992e-07 -1586.1845 0 1544903 -1586.1845 -1586.1845 -5.6860976e-07 -9.5761531e-07 -7.7239634e-07 2.4182388e-08 -1586.1845 0 Loop time of 2.2874 on 1 procs for 1144 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 = -1586.14705532 -1586.18451232 -1586.18451232 Force two-norm initial, final = 9.32337 1.42127e-09 Force max component initial, final = 8.88601 1.10303e-09 Final line search alpha, max atom move = 1 1.10303e-09 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6891 | 1.6891 | 1.6891 | 0.0 | 73.85 Neigh | 0.28529 | 0.28529 | 0.28529 | 0.0 | 12.47 Comm | 0.10424 | 0.10424 | 0.10424 | 0.0 | 4.56 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.02 Modify | 0.0013156 | 0.0013156 | 0.0013156 | 0.0 | 0.06 Other | | 0.2071 | | | 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: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 242 Dangerous builds = 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 : 1544903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544903 -1586.8419 -1586.8419 -2929.8739 1028.7237 -897.85168 -8920.4938 -1586.8419 0 1545000 -1586.893 -1586.893 38.037817 25.784455 76.034142 12.294855 -1586.893 0 1545100 -1586.8933 -1586.8933 -19.044519 -24.21234 21.626721 -54.547939 -1586.8933 0 1545200 -1586.8933 -1586.8933 -4.9514623 14.955977 -5.6236335 -24.186731 -1586.8933 0 1545300 -1586.8933 -1586.8933 0.29323731 0.023149257 0.90051673 -0.043954046 -1586.8933 0 1545400 -1586.8933 -1586.8933 1.484543 3.513479 -0.61129344 1.5514435 -1586.8933 0 1545500 -1586.8933 -1586.8933 0.0028780286 0.00063663366 0.0035306076 0.0044668445 -1586.8933 0 1545600 -1586.8933 -1586.8933 -0.000284011 6.3193213e-05 -0.00011869344 -0.00079653277 -1586.8933 0 1545700 -1586.8933 -1586.8933 -2.7351583e-07 1.3951784e-07 2.6363612e-07 -1.2237015e-06 -1586.8933 0 1545774 -1586.8933 -1586.8933 6.0921477e-08 3.1674643e-08 -1.0440543e-07 2.5549521e-07 -1586.8933 0 Loop time of 1.67626 on 1 procs for 871 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 = -1586.84189616 -1586.8932941 -1586.8932941 Force two-norm initial, final = 10.7877 3.23533e-10 Force max component initial, final = 10.2756 2.94316e-10 Final line search alpha, max atom move = 1 2.94316e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1613 | 1.1613 | 1.1613 | 0.0 | 69.28 Neigh | 0.30169 | 0.30169 | 0.30169 | 0.0 | 18.00 Comm | 0.066774 | 0.066774 | 0.066774 | 0.0 | 3.98 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.06 Other | | 0.1453 | | | 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 260 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545774 -1587.6285 -1587.6285 -3301.7954 1087.4921 -1032.9372 -9959.9412 -1587.6285 0 1545800 -1587.6862 -1587.6862 -688.5986 -556.89498 29.439241 -1538.3401 -1587.6862 0 1545900 -1587.6924 -1587.6924 -13.428595 -14.399478 -8.5396323 -17.346674 -1587.6924 0 1546000 -1587.6925 -1587.6925 23.644723 48.521009 21.202484 1.2106781 -1587.6925 0 1546100 -1587.6926 -1587.6926 -6.0763879 -12.667894 -2.8609508 -2.7003184 -1587.6926 0 1546200 -1587.6926 -1587.6926 -1.172651 -0.43344171 -1.5140702 -1.5704412 -1587.6926 0 1546300 -1587.6926 -1587.6926 -0.75846304 -0.75339795 -0.81946493 -0.70252623 -1587.6926 0 1546400 -1587.6926 -1587.6926 -0.83009939 0.061342895 -0.45756624 -2.0940748 -1587.6926 0 1546500 -1587.6926 -1587.6926 0.36293199 -0.79929696 0.5992474 1.2888455 -1587.6926 0 1546600 -1587.6926 -1587.6926 -0.31283194 0.1928505 -0.90387833 -0.22746798 -1587.6926 0 1546700 -1587.6926 -1587.6926 -0.050898269 -0.092286321 0.0064077398 -0.066816226 -1587.6926 0 1546800 -1587.6926 -1587.6926 -0.00059378957 -0.00081879565 -0.0023302987 0.0013677256 -1587.6926 0 1546900 -1587.6926 -1587.6926 1.0633982e-05 1.4988337e-05 1.4699422e-05 2.2141879e-06 -1587.6926 0 1546923 -1587.6926 -1587.6926 -1.4383305e-07 2.2076661e-07 -5.0418943e-07 -1.4807634e-07 -1587.6926 0 Loop time of 2.09011 on 1 procs for 1149 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1587.62849459 -1587.69255127 -1587.69255127 Force two-norm initial, final = 12.0327 6.69535e-10 Force max component initial, final = 11.4689 5.80376e-10 Final line search alpha, max atom move = 1 5.80376e-10 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5427 | 1.5427 | 1.5427 | 0.0 | 73.81 Neigh | 0.26538 | 0.26538 | 0.26538 | 0.0 | 12.70 Comm | 0.082139 | 0.082139 | 0.082139 | 0.0 | 3.93 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Modify | 0.0013232 | 0.0013232 | 0.0013232 | 0.0 | 0.06 Other | | 0.1983 | | | 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: 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 = 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 : 1546923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546923 -1588.4675 -1588.4675 -3449.0227 1094.613 -1188.9287 -10252.752 -1588.4675 0 1547000 -1588.5352 -1588.5352 177.1345 491.18604 -173.61236 213.82982 -1588.5352 0 1547100 -1588.5372 -1588.5372 -37.373622 -6.7224405 -51.550126 -53.848299 -1588.5372 0 1547200 -1588.5373 -1588.5373 -2.0961228 0.76871216 -3.3137949 -3.7432857 -1588.5373 0 1547300 -1588.5373 -1588.5373 3.754555 -4.7316247 8.5922711 7.4030186 -1588.5373 0 1547400 -1588.5373 -1588.5373 -0.060078944 -0.77717865 0.79003339 -0.19309158 -1588.5373 0 1547500 -1588.5373 -1588.5373 -0.14211904 -0.12117405 -0.12703603 -0.17814705 -1588.5373 0 1547600 -1588.5373 -1588.5373 -0.11916519 -0.16416263 -0.13754516 -0.055787792 -1588.5373 0 1547700 -1588.5373 -1588.5373 -0.0015237433 -0.0064581554 -0.014290443 0.016177369 -1588.5373 0 1547800 -1588.5373 -1588.5373 -5.0409173e-06 -1.4183672e-06 -7.123448e-06 -6.5809368e-06 -1588.5373 0 1547900 -1588.5373 -1588.5373 -9.1607082e-06 -1.2867896e-05 4.7549382e-06 -1.9369167e-05 -1588.5373 0 1547934 -1588.5373 -1588.5373 5.2920238e-08 1.8112734e-08 -9.9638362e-08 2.4028634e-07 -1588.5373 0 Loop time of 1.84523 on 1 procs for 1011 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1588.46750062 -1588.53725719 -1588.53725719 Force two-norm initial, final = 12.4081 4.46354e-10 Force max component initial, final = 11.8014 2.76595e-10 Final line search alpha, max atom move = 1 2.76595e-10 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3284 | 1.3284 | 1.3284 | 0.0 | 71.99 Neigh | 0.2762 | 0.2762 | 0.2762 | 0.0 | 14.97 Comm | 0.072445 | 0.072445 | 0.072445 | 0.0 | 3.93 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.06 Other | | 0.1669 | | | 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 242 Dangerous builds = 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 : 1547934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547934 -1589.2843 -1589.2843 -3275.9554 1078.7785 -1229.5274 -9677.1172 -1589.2843 0 1548000 -1589.3464 -1589.3464 62.130695 393.58409 -178.65325 -28.538759 -1589.3464 0 1548100 -1589.3475 -1589.3475 -20.178807 -67.669412 36.08634 -28.95335 -1589.3475 0 1548200 -1589.3475 -1589.3475 -7.4510059 -20.001544 2.4292735 -4.780747 -1589.3475 0 1548300 -1589.3475 -1589.3475 -1.3596266 -0.87520069 -1.3531311 -1.8505479 -1589.3475 0 1548400 -1589.3475 -1589.3475 -2.319219 -4.7882228 -1.6444945 -0.52493981 -1589.3475 0 1548500 -1589.3475 -1589.3475 0.27824397 1.0279104 0.22001269 -0.41319122 -1589.3475 0 1548600 -1589.3475 -1589.3475 0.052594358 0.10801259 0.10118615 -0.051415659 -1589.3475 0 1548700 -1589.3475 -1589.3475 -0.047198668 -0.045356814 -0.052430264 -0.043808925 -1589.3475 0 1548800 -1589.3475 -1589.3475 -0.00064105579 -0.00050896795 -0.00067881465 -0.00073538475 -1589.3475 0 1548900 -1589.3475 -1589.3475 -8.3036308e-07 -6.2486873e-06 4.0457071e-06 -2.881091e-07 -1589.3475 0 1548973 -1589.3475 -1589.3475 -2.1018359e-08 3.163814e-08 -2.6890931e-07 1.7421609e-07 -1589.3475 0 Loop time of 2.0829 on 1 procs for 1039 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 = -1589.28428619 -1589.34752279 -1589.34752279 Force two-norm initial, final = 11.7392 3.97369e-10 Force max component initial, final = 11.1343 3.09313e-10 Final line search alpha, max atom move = 1 3.09313e-10 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4694 | 1.4694 | 1.4694 | 0.0 | 70.55 Neigh | 0.34785 | 0.34785 | 0.34785 | 0.0 | 16.70 Comm | 0.081339 | 0.081339 | 0.081339 | 0.0 | 3.91 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.01 Modify | 0.0012369 | 0.0012369 | 0.0012369 | 0.0 | 0.06 Other | | 0.1828 | | | 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: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 300 Dangerous builds = 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 : 1548973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548973 -1589.9642 -1589.9642 -2721.2214 938.70488 -1139.8362 -7962.5329 -1589.9642 0 1549000 -1590.0018 -1590.0018 -393.64352 -1174.17 -101.38658 94.625983 -1590.0018 0 1549100 -1590.0062 -1590.0062 -257.53327 -164.6605 -290.22091 -317.71838 -1590.0062 0 1549200 -1590.0063 -1590.0063 5.0961552 1.2190729 13.884093 0.18529997 -1590.0063 0 1549300 -1590.0063 -1590.0063 3.8845943 4.2240293 5.2879994 2.1417543 -1590.0063 0 1549400 -1590.0063 -1590.0063 -4.0740694 -3.2887544 2.7848929 -11.718347 -1590.0063 0 1549500 -1590.0063 -1590.0063 -0.2533884 -0.37657654 -0.060740246 -0.32284841 -1590.0063 0 1549600 -1590.0063 -1590.0063 -0.0091683454 -0.10700109 0.079738779 -0.00024272865 -1590.0063 0 1549700 -1590.0063 -1590.0063 0.00021087495 -0.0032266234 -0.0057989631 0.0096582113 -1590.0063 0 1549800 -1590.0063 -1590.0063 -5.2821369e-05 6.0539974e-05 -8.7663227e-05 -0.00013134085 -1590.0063 0 1549900 -1590.0063 -1590.0063 1.9053878e-07 4.3138078e-07 2.1348144e-07 -7.3245877e-08 -1590.0063 0 1549923 -1590.0063 -1590.0063 1.1441525e-09 -1.5196043e-08 -4.2717977e-09 2.2900298e-08 -1590.0063 0 Loop time of 2.7863 on 1 procs for 950 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 = -1589.96421443 -1590.00628788 -1590.00628788 Force two-norm initial, final = 9.68047 1.19472e-10 Force max component initial, final = 9.15815 2.63406e-11 Final line search alpha, max atom move = 1 2.63406e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1549 | 2.1549 | 2.1549 | 0.0 | 77.34 Neigh | 0.2798 | 0.2798 | 0.2798 | 0.0 | 10.04 Comm | 0.077469 | 0.077469 | 0.077469 | 0.0 | 2.78 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.007364 | 0.007364 | 0.007364 | 0.0 | 0.26 Other | | 0.2665 | | | 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: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 196 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549923 -1590.3615 -1590.3615 -1476.1818 841.80406 -839.9104 -4430.4391 -1590.3615 0 1550000 -1590.3745 -1590.3745 -152.98643 -127.2015 -137.25492 -194.50288 -1590.3745 0 1550100 -1590.3748 -1590.3748 -10.80096 1.0472414 -21.874814 -11.575308 -1590.3748 0 1550200 -1590.3748 -1590.3748 -0.41530014 -0.079403724 8.7907159 -9.9572126 -1590.3748 0 1550300 -1590.3748 -1590.3748 -0.38290925 0.90502931 -0.44619515 -1.6075619 -1590.3748 0 1550400 -1590.3748 -1590.3748 -0.004081027 -0.043956475 0.029124105 0.0025892892 -1590.3748 0 1550500 -1590.3748 -1590.3748 -0.0080202896 -0.0012624004 -0.013678682 -0.009119786 -1590.3748 0 1550600 -1590.3748 -1590.3748 0.0060642159 0.0036589757 0.012221321 0.0023123506 -1590.3748 0 1550700 -1590.3748 -1590.3748 -3.5127787e-06 -6.893295e-06 1.7962011e-06 -5.4412422e-06 -1590.3748 0 1550800 -1590.3748 -1590.3748 -5.4089079e-07 -9.1728198e-07 -4.1996764e-07 -2.8542276e-07 -1590.3748 0 1550830 -1590.3748 -1590.3748 -5.6918354e-08 -1.325398e-07 -5.196483e-08 1.3749571e-08 -1590.3748 0 Loop time of 1.7622 on 1 procs for 907 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 = -1590.36149856 -1590.37478728 -1590.37478728 Force two-norm initial, final = 5.48754 1.66305e-10 Force max component initial, final = 5.09419 1.52356e-10 Final line search alpha, max atom move = 1 1.52356e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2706 | 1.2706 | 1.2706 | 0.0 | 72.11 Neigh | 0.28509 | 0.28509 | 0.28509 | 0.0 | 16.18 Comm | 0.05775 | 0.05775 | 0.05775 | 0.0 | 3.28 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.05 Other | | 0.1476 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 166 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 : 1550830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550830 -1590.3481 -1590.3481 123.95167 523.85565 -442.76067 290.76002 -1590.3481 0 1550900 -1590.3481 -1590.3481 3.4704848 -9.2815503 12.620137 7.0728675 -1590.3481 0 1551000 -1590.3481 -1590.3481 -0.31947909 -0.94681339 0.11421892 -0.12584281 -1590.3481 0 1551064 -1590.3481 -1590.3481 0.3264175 0.48184425 0.54299723 -0.045588963 -1590.3481 0 Loop time of 0.514139 on 1 procs for 234 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 = -1590.34807826 -1590.34814718 -1590.34814718 Force two-norm initial, final = 0.861962 0.000843162 Force max component initial, final = 0.602245 0.000624278 Final line search alpha, max atom move = 1 0.000624278 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37603 | 0.37603 | 0.37603 | 0.0 | 73.14 Neigh | 0.066913 | 0.066913 | 0.066913 | 0.0 | 13.01 Comm | 0.03297 | 0.03297 | 0.03297 | 0.0 | 6.41 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.05 Other | | 0.03794 | | | 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: 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 = 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 : 1551064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551064 -1589.8996 -1589.8996 1939.7875 212.12921 55.783544 5551.4498 -1589.8996 0 1551100 -1589.917 -1589.917 -163.89704 -244.75971 -341.69313 94.761724 -1589.917 0 1551200 -1589.9181 -1589.9181 1.5410952 3.6897286 1.7080527 -0.77449573 -1589.9181 0 1551300 -1589.9181 -1589.9181 13.278433 -10.223635 47.904169 2.1547645 -1589.9181 0 1551400 -1589.9181 -1589.9181 0.69957791 0.80995668 0.59667732 0.69209973 -1589.9181 0 1551500 -1589.9181 -1589.9181 -0.082174118 -0.10278707 -0.059746104 -0.083989177 -1589.9181 0 1551600 -1589.9181 -1589.9181 -0.011856141 -0.015828084 -0.00048218192 -0.019258156 -1589.9181 0 1551700 -1589.9181 -1589.9181 -0.0014168312 -0.0016092393 -0.00065229689 -0.0019889575 -1589.9181 0 1551800 -1589.9181 -1589.9181 -0.00018641388 -0.00013519157 -0.00025205223 -0.00017199783 -1589.9181 0 1551900 -1589.9181 -1589.9181 -5.9627972e-08 -8.4752409e-08 -2.0538762e-08 -7.3592743e-08 -1589.9181 0 1551910 -1589.9181 -1589.9181 9.0087659e-08 4.1206326e-07 7.1800564e-08 -2.1360084e-07 -1589.9181 0 Loop time of 1.93284 on 1 procs for 846 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 = -1589.8995842 -1589.91808918 -1589.91808918 Force two-norm initial, final = 6.65853 5.64214e-10 Force max component initial, final = 6.38224 4.73844e-10 Final line search alpha, max atom move = 1 4.73844e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4198 | 1.4198 | 1.4198 | 0.0 | 73.46 Neigh | 0.24561 | 0.24561 | 0.24561 | 0.0 | 12.71 Comm | 0.083395 | 0.083395 | 0.083395 | 0.0 | 4.31 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.05 Other | | 0.1829 | | | 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: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 160 Dangerous builds = 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 : 1551910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551910 -1589.1229 -1589.1229 3359.2262 -298.1374 472.26927 9903.5469 -1589.1229 0 1552000 -1589.1788 -1589.1788 146.57538 67.240356 210.87794 161.60785 -1589.1788 0 1552100 -1589.1795 -1589.1795 1.7436673 -16.34511 38.572663 -16.996551 -1589.1795 0 1552200 -1589.1795 -1589.1795 -25.573881 -11.623271 -48.20846 -16.889911 -1589.1795 0 1552300 -1589.1795 -1589.1795 1.0466094 0.029643133 -3.2771919 6.387377 -1589.1795 0 1552400 -1589.1795 -1589.1795 -0.43451388 -0.42275896 -0.35507585 -0.52570682 -1589.1795 0 1552500 -1589.1795 -1589.1795 -0.012665524 -0.010779923 0.012250472 -0.039467121 -1589.1795 0 1552600 -1589.1795 -1589.1795 1.1075789e-06 -5.868542e-05 9.4406468e-05 -3.2398311e-05 -1589.1795 0 1552700 -1589.1795 -1589.1795 1.0328364e-07 8.3528284e-08 -1.2889045e-07 3.5521308e-07 -1589.1795 0 1552718 -1589.1795 -1589.1795 1.749465e-08 3.1717294e-08 2.2825446e-08 -2.0587908e-09 -1589.1795 0 Loop time of 2.08454 on 1 procs for 808 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 = -1589.12288448 -1589.17951823 -1589.17951823 Force two-norm initial, final = 11.8912 6.09313e-11 Force max component initial, final = 11.3878 3.64869e-11 Final line search alpha, max atom move = 1 3.64869e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4891 | 1.4891 | 1.4891 | 0.0 | 71.44 Neigh | 0.28332 | 0.28332 | 0.28332 | 0.0 | 13.59 Comm | 0.12159 | 0.12159 | 0.12159 | 0.0 | 5.83 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.04 Other | | 0.1894 | | | 9.08 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 = 238 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552718 -1588.1847 -1588.1847 4268.2922 -625.41432 740.06157 12690.229 -1588.1847 0 1552800 -1588.2722 -1588.2722 -88.47372 -104.41639 -103.97123 -57.03354 -1588.2722 0 1552900 -1588.2731 -1588.2731 3.2259612 10.826119 -7.4944181 6.3461828 -1588.2731 0 1553000 -1588.2731 -1588.2731 21.767534 28.648158 73.922685 -37.268242 -1588.2731 0 1553100 -1588.2731 -1588.2731 -2.7493562 -1.1027641 -2.476613 -4.6686913 -1588.2731 0 1553200 -1588.2731 -1588.2731 -0.39584843 -0.49602437 -1.8806642 1.1891433 -1588.2731 0 1553300 -1588.2731 -1588.2731 0.36990071 0.72552619 -0.3631669 0.74734285 -1588.2731 0 1553386 -1588.2731 -1588.2731 -0.0098529422 -0.072835786 0.031472862 0.011804097 -1588.2731 0 Loop time of 1.50497 on 1 procs for 668 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 = -1588.18469343 -1588.2730968 -1588.2730968 Force two-norm initial, final = 15.2438 0.000117534 Force max component initial, final = 14.5969 8.38252e-05 Final line search alpha, max atom move = 1 8.38252e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0681 | 1.0681 | 1.0681 | 0.0 | 70.97 Neigh | 0.23394 | 0.23394 | 0.23394 | 0.0 | 15.54 Comm | 0.061175 | 0.061175 | 0.061175 | 0.0 | 4.06 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.05 Other | | 0.1409 | | | 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: 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 = 193 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 : 1553386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553386 -1587.2219 -1587.2219 4567.6675 -850.61993 849.59433 13704.028 -1587.2219 0 1553400 -1587.3033 -1587.3033 -472.1884 951.39496 -1535.1685 -832.79167 -1587.3033 0 1553500 -1587.3217 -1587.3217 -259.07523 -203.87623 -508.96906 -64.380397 -1587.3217 0 1553600 -1587.322 -1587.322 3.4320386 1.7193693 9.4811254 -0.90437892 -1587.322 0 1553700 -1587.3221 -1587.3221 6.7035416 12.058068 1.4620414 6.5905156 -1587.3221 0 1553800 -1587.3221 -1587.3221 2.5006106 10.137447 -2.124835 -0.5107801 -1587.3221 0 1553900 -1587.3221 -1587.3221 -0.084961345 -0.81021179 0.24533642 0.30999134 -1587.3221 0 1554000 -1587.3221 -1587.3221 0.60722698 0.30960809 1.0415743 0.47049855 -1587.3221 0 1554100 -1587.3221 -1587.3221 0.10808493 -0.2127904 0.075657991 0.46138721 -1587.3221 0 1554200 -1587.3221 -1587.3221 -0.00013301495 0.00012788619 -0.00038988167 -0.00013704938 -1587.3221 0 1554300 -1587.3221 -1587.3221 -3.6624683e-05 -2.7371843e-05 -7.7247268e-05 -5.2549394e-06 -1587.3221 0 1554400 -1587.3221 -1587.3221 -1.7918837e-06 -1.7555677e-06 -2.5255768e-06 -1.0945066e-06 -1587.3221 0 1554500 -1587.3221 -1587.3221 -1.9292904e-08 7.0947547e-09 -5.3412233e-08 -1.1561233e-08 -1587.3221 0 1554512 -1587.3221 -1587.3221 1.5275998e-07 2.6910354e-07 1.2777046e-07 6.140593e-08 -1587.3221 0 Loop time of 2.9787 on 1 procs for 1126 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 = -1587.22194426 -1587.3220658 -1587.3220658 Force two-norm initial, final = 16.467 3.57751e-10 Force max component initial, final = 15.7695 3.09843e-10 Final line search alpha, max atom move = 1 3.09843e-10 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2942 | 2.2942 | 2.2942 | 0.0 | 77.02 Neigh | 0.2528 | 0.2528 | 0.2528 | 0.0 | 8.49 Comm | 0.16205 | 0.16205 | 0.16205 | 0.0 | 5.44 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.01 Modify | 0.0012462 | 0.0012462 | 0.0012462 | 0.0 | 0.04 Other | | 0.2681 | | | 9.00 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: 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 = 211 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554512 -1586.3169 -1586.3169 4406.0505 -1034.6407 852.66548 13400.127 -1586.3169 0 1554600 -1586.41 -1586.41 2.1742879 78.111696 -63.168715 -8.4201175 -1586.41 0 1554700 -1586.4111 -1586.4111 0.30237777 -0.89814017 -11.321671 13.126944 -1586.4111 0 1554800 -1586.4112 -1586.4112 11.178396 3.2114554 13.024468 17.299265 -1586.4112 0 1554900 -1586.4112 -1586.4112 1.1323779 -0.3636274 1.9514991 1.8092621 -1586.4112 0 1555000 -1586.4112 -1586.4112 -0.78741408 -0.3662056 -5.6744262 3.6783896 -1586.4112 0 1555100 -1586.4112 -1586.4112 0.027222163 -0.064180592 0.03596792 0.10987916 -1586.4112 0 1555179 -1586.4112 -1586.4112 -0.010732215 0.014382121 -0.02958807 -0.016990695 -1586.4112 0 Loop time of 1.37206 on 1 procs for 667 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 = -1586.31690922 -1586.41117218 -1586.41117218 Force two-norm initial, final = 16.1105 5.02786e-05 Force max component initial, final = 15.4268 3.40766e-05 Final line search alpha, max atom move = 1 3.40766e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93879 | 0.93879 | 0.93879 | 0.0 | 68.42 Neigh | 0.24848 | 0.24848 | 0.24848 | 0.0 | 18.11 Comm | 0.061793 | 0.061793 | 0.061793 | 0.0 | 4.50 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.05 Other | | 0.1222 | | | 8.90 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: 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 = 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 : 1555179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555179 -1585.5126 -1585.5126 4065.5633 -1004.8578 858.29725 12343.25 -1585.5126 0 1555200 -1585.5832 -1585.5832 -1402.6598 -266.95612 -3837.0543 -103.96899 -1585.5832 0 1555300 -1585.5912 -1585.5912 -21.671504 -36.145924 -49.110579 20.241991 -1585.5912 0 1555400 -1585.5916 -1585.5916 9.722324 0.81553648 -5.4986431 33.850079 -1585.5916 0 1555500 -1585.5916 -1585.5916 0.32029443 -9.1522747 0.29597263 9.8171854 -1585.5916 0 1555600 -1585.5916 -1585.5916 -0.55453214 -0.67169879 -0.47933509 -0.51256254 -1585.5916 0 1555700 -1585.5916 -1585.5916 -0.84675006 -0.22305586 -0.65451861 -1.6626757 -1585.5916 0 1555800 -1585.5916 -1585.5916 -0.046011823 -0.0035180979 -0.078445923 -0.056071448 -1585.5916 0 1555900 -1585.5916 -1585.5916 -0.10758372 -0.062342723 -0.094984382 -0.16542407 -1585.5916 0 1556000 -1585.5916 -1585.5916 -2.3644462e-05 4.4277589e-05 -0.00011299546 -2.2155105e-06 -1585.5916 0 1556100 -1585.5916 -1585.5916 -3.483649e-08 -1.6795074e-07 -1.0862267e-07 1.7206393e-07 -1585.5916 0 1556200 -1585.5916 -1585.5916 7.4357281e-08 6.1753978e-08 2.8895369e-07 -1.2763583e-07 -1585.5916 0 1556239 -1585.5916 -1585.5916 5.5883217e-08 -6.5219842e-08 1.3231176e-07 1.0055773e-07 -1585.5916 0 Loop time of 2.19413 on 1 procs for 1060 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 = -1585.51261346 -1585.5916321 -1585.5916321 Force two-norm initial, final = 14.8373 2.0666e-10 Force max component initial, final = 14.2166 1.52451e-10 Final line search alpha, max atom move = 1 1.52451e-10 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6772 | 1.6772 | 1.6772 | 0.0 | 76.44 Neigh | 0.24082 | 0.24082 | 0.24082 | 0.0 | 10.98 Comm | 0.075402 | 0.075402 | 0.075402 | 0.0 | 3.44 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0011964 | 0.0011964 | 0.0011964 | 0.0 | 0.05 Other | | 0.1992 | | | 9.08 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: 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 = 209 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 : 1556239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556239 -1584.827 -1584.827 3442.9509 -982.82466 680.59217 10631.085 -1584.827 0 1556300 -1584.8841 -1584.8841 -62.008017 89.276942 -229.93692 -45.364075 -1584.8841 0 1556400 -1584.8864 -1584.8864 -17.196425 -5.685176 -17.787558 -28.116542 -1584.8864 0 1556500 -1584.8864 -1584.8864 9.133358 -3.1397434 24.576606 5.9632116 -1584.8864 0 1556600 -1584.8864 -1584.8864 -0.58373194 0.6986024 0.85304908 -3.3028473 -1584.8864 0 1556700 -1584.8864 -1584.8864 0.016398903 0.5317306 -0.87565027 0.39311638 -1584.8864 0 1556800 -1584.8864 -1584.8864 0.59399575 0.91745886 -0.75101774 1.6155461 -1584.8864 0 1556900 -1584.8864 -1584.8864 -0.08725009 0.61092312 0.077384553 -0.95005794 -1584.8864 0 1557000 -1584.8864 -1584.8864 -0.11513465 -0.41288644 0.38767087 -0.32018839 -1584.8864 0 1557100 -1584.8864 -1584.8864 -0.0037644374 -0.0061387496 0.00103222 -0.0061867825 -1584.8864 0 1557200 -1584.8864 -1584.8864 -0.0026810995 0.002808869 -0.015642153 0.0047899859 -1584.8864 0 1557300 -1584.8864 -1584.8864 -3.999172e-07 -3.297642e-05 1.8540892e-05 1.3235776e-05 -1584.8864 0 1557387 -1584.8864 -1584.8864 -7.3675716e-07 -1.1568261e-06 -3.6190898e-08 -1.0172545e-06 -1584.8864 0 Loop time of 2.68501 on 1 procs for 1148 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 = -1584.8270278 -1584.88644163 -1584.88644163 Force two-norm initial, final = 12.7885 1.81694e-09 Force max component initial, final = 12.2499 1.33357e-09 Final line search alpha, max atom move = 1 1.33357e-09 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.971 | 1.971 | 1.971 | 0.0 | 73.41 Neigh | 0.30999 | 0.30999 | 0.30999 | 0.0 | 11.55 Comm | 0.1029 | 0.1029 | 0.1029 | 0.0 | 3.83 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0012689 | 0.0012689 | 0.0012689 | 0.0 | 0.05 Other | | 0.2996 | | | 11.16 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: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 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 : 1557387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557387 -1584.2637 -1584.2637 2866.9459 -866.12819 564.37003 8902.5959 -1584.2637 0 1557400 -1584.2971 -1584.2971 327.12232 219.27316 373.08642 389.00737 -1584.2971 0 1557500 -1584.3048 -1584.3048 24.304717 54.33425 -10.803262 29.383164 -1584.3048 0 1557600 -1584.3051 -1584.3051 14.786099 -8.5256029 7.7292292 45.154671 -1584.3051 0 1557700 -1584.3051 -1584.3051 0.94094456 -9.5719093 -7.9406022 20.335345 -1584.3051 0 1557800 -1584.3051 -1584.3051 -0.47728042 -1.5958391 3.8106827 -3.6466848 -1584.3051 0 1557900 -1584.3051 -1584.3051 -0.83971252 -1.0244583 -1.1031133 -0.39156594 -1584.3051 0 1557951 -1584.3051 -1584.3051 -0.075298964 -0.066621007 -0.14525958 -0.014016308 -1584.3051 0 Loop time of 1.70198 on 1 procs for 564 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 = -1584.26374667 -1584.30513664 -1584.30513664 Force two-norm initial, final = 10.7039 0.000185828 Force max component initial, final = 10.2621 0.000167491 Final line search alpha, max atom move = 1 0.000167491 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1646 | 1.1646 | 1.1646 | 0.0 | 68.42 Neigh | 0.32717 | 0.32717 | 0.32717 | 0.0 | 19.22 Comm | 0.081228 | 0.081228 | 0.081228 | 0.0 | 4.77 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.04 Other | | 0.1283 | | | 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: 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 = 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 : 1557951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557951 -1583.8233 -1583.8233 2221.743 -706.09694 423.41519 6947.9106 -1583.8233 0 1558000 -1583.848 -1583.848 -847.07259 -663.84461 -904.87917 -972.494 -1583.848 0 1558100 -1583.849 -1583.849 16.10567 -8.4727009 39.852299 16.937413 -1583.849 0 1558200 -1583.849 -1583.849 1.1419142 -1.8584142 -0.62722331 5.9113802 -1583.849 0 1558300 -1583.849 -1583.849 2.5180407 4.4032184 2.5170248 0.63387888 -1583.849 0 1558400 -1583.849 -1583.849 -0.085742636 0.060492318 -0.13771059 -0.18000963 -1583.849 0 1558500 -1583.849 -1583.849 0.23989368 0.41731129 0.20634031 0.096029439 -1583.849 0 1558600 -1583.849 -1583.849 -0.015357206 0.0079085221 -0.024533961 -0.029446178 -1583.849 0 1558700 -1583.849 -1583.849 0.010583502 0.0087886573 0.0092751263 0.013686723 -1583.849 0 1558800 -1583.849 -1583.849 9.5196699e-08 3.0415884e-07 3.4354893e-07 -3.6211767e-07 -1583.849 0 1558857 -1583.849 -1583.849 -3.0400906e-07 1.3501469e-07 -5.5162494e-08 -9.9187939e-07 -1583.849 0 Loop time of 2.35975 on 1 procs for 906 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 = -1583.82333004 -1583.84904602 -1583.84904602 Force two-norm initial, final = 8.35696 1.19036e-09 Force max component initial, final = 8.01154 1.14372e-09 Final line search alpha, max atom move = 1 1.14372e-09 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9024 | 1.9024 | 1.9024 | 0.0 | 80.62 Neigh | 0.16992 | 0.16992 | 0.16992 | 0.0 | 7.20 Comm | 0.075879 | 0.075879 | 0.075879 | 0.0 | 3.22 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.04 Other | | 0.2104 | | | 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: 59404 ave 59404 max 59404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59404 Ave neighs/atom = 512.103 Neighbor list builds = 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 : 1558857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558857 -1583.5035 -1583.5035 1584.1938 -580.96845 303.80164 5029.7481 -1583.5035 0 1558900 -1583.5165 -1583.5165 301.98445 422.00495 734.91407 -250.96566 -1583.5165 0 1559000 -1583.5171 -1583.5171 -31.95329 -116.68167 -64.286668 85.108463 -1583.5171 0 1559100 -1583.5172 -1583.5172 -6.7116747 4.0905157 -12.122377 -12.103162 -1583.5172 0 1559200 -1583.5172 -1583.5172 -1.107105 -0.55288839 -2.6820695 -0.086356955 -1583.5172 0 1559300 -1583.5172 -1583.5172 -0.18305375 -0.010577206 -3.2204891 2.6819051 -1583.5172 0 1559400 -1583.5172 -1583.5172 -0.02729378 -0.038623836 -0.029311025 -0.013946479 -1583.5172 0 1559500 -1583.5172 -1583.5172 0.017180236 0.0098573056 0.037977525 0.0037058766 -1583.5172 0 1559600 -1583.5172 -1583.5172 -0.00037632281 -0.00055418863 -0.00019689576 -0.00037788405 -1583.5172 0 1559700 -1583.5172 -1583.5172 -6.3746654e-08 -6.1907978e-08 -1.3459282e-07 5.2608408e-09 -1583.5172 0 1559757 -1583.5172 -1583.5172 -6.0733248e-08 -7.738902e-08 -5.5129548e-08 -4.9681176e-08 -1583.5172 0 Loop time of 2.78166 on 1 procs for 900 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 = -1583.50347744 -1583.51717005 -1583.51717005 Force two-norm initial, final = 6.05779 1.37216e-10 Force max component initial, final = 5.80124 8.92783e-11 Final line search alpha, max atom move = 1 8.92783e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8992 | 1.8992 | 1.8992 | 0.0 | 68.28 Neigh | 0.5378 | 0.5378 | 0.5378 | 0.0 | 19.33 Comm | 0.095926 | 0.095926 | 0.095926 | 0.0 | 3.45 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.03 Other | | 0.2476 | | | 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: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 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 : 1559757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559757 -1583.302 -1583.302 1029.3283 -347.03254 216.64666 3218.3708 -1583.302 0 1559800 -1583.3074 -1583.3074 -411.96222 -356.76401 -570.72734 -308.39532 -1583.3074 0 1559900 -1583.3076 -1583.3076 -65.35348 -96.521802 -24.723199 -74.815439 -1583.3076 0 1560000 -1583.3076 -1583.3076 5.0562581 1.8626987 10.0448 3.2612754 -1583.3076 0 1560100 -1583.3076 -1583.3076 -0.43492509 -0.47410765 -0.44412079 -0.38654682 -1583.3076 0 1560200 -1583.3076 -1583.3076 -0.55058047 -0.47850034 -0.83212516 -0.34111591 -1583.3076 0 1560300 -1583.3076 -1583.3076 -0.1793581 -0.38828513 -0.21201545 0.062226294 -1583.3076 0 1560400 -1583.3076 -1583.3076 0.12659875 0.12553793 -0.0071028583 0.26136119 -1583.3076 0 1560500 -1583.3076 -1583.3076 0.00013264287 0.0079566544 -0.015251306 0.0076925805 -1583.3076 0 1560556 -1583.3076 -1583.3076 0.00010392035 0.0023233521 -0.0033838967 0.0013723057 -1583.3076 0 Loop time of 2.43934 on 1 procs for 799 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 = -1583.3020489 -1583.3076159 -1583.3076159 Force two-norm initial, final = 3.87023 5.60097e-06 Force max component initial, final = 3.71273 3.90412e-06 Final line search alpha, max atom move = 1 3.90412e-06 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8253 | 1.8253 | 1.8253 | 0.0 | 74.83 Neigh | 0.27197 | 0.27197 | 0.27197 | 0.0 | 11.15 Comm | 0.1521 | 0.1521 | 0.1521 | 0.0 | 6.24 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.04 Other | | 0.1888 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 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 : 1560556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560556 -1583.2175 -1583.2175 447.24569 -98.246296 84.792957 1355.1904 -1583.2175 0 1560600 -1583.2185 -1583.2185 -27.698469 25.590703 -164.69931 56.013205 -1583.2185 0 1560700 -1583.2185 -1583.2185 14.22101 22.947747 -0.85118482 20.566468 -1583.2185 0 1560800 -1583.2185 -1583.2185 0.34089162 -4.7006792 1.0455684 4.6777857 -1583.2185 0 1560900 -1583.2185 -1583.2185 0.023404978 -0.24521713 -0.013302444 0.3287345 -1583.2185 0 1561000 -1583.2185 -1583.2185 -0.023624597 -0.0035062727 -0.034549764 -0.032817754 -1583.2185 0 1561100 -1583.2185 -1583.2185 0.026606106 0.023625788 0.0096482525 0.046544277 -1583.2185 0 1561200 -1583.2185 -1583.2185 0.0079532539 0.0011085168 0.0090560158 0.013695229 -1583.2185 0 1561300 -1583.2185 -1583.2185 5.5522822e-07 7.3129064e-05 -3.151599e-05 -3.994739e-05 -1583.2185 0 1561400 -1583.2185 -1583.2185 1.0520906e-07 6.8805381e-07 -2.618057e-07 -1.1062092e-07 -1583.2185 0 1561467 -1583.2185 -1583.2185 2.9440246e-08 2.8037909e-08 1.2357119e-07 -6.3288361e-08 -1583.2185 0 Loop time of 3.07529 on 1 procs for 911 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 = -1583.21749867 -1583.21851266 -1583.21851266 Force two-norm initial, final = 1.625 1.68506e-10 Force max component initial, final = 1.56355 1.42578e-10 Final line search alpha, max atom move = 1 1.42578e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3597 | 2.3597 | 2.3597 | 0.0 | 76.73 Neigh | 0.28857 | 0.28857 | 0.28857 | 0.0 | 9.38 Comm | 0.10412 | 0.10412 | 0.10412 | 0.0 | 3.39 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.03 Other | | 0.3216 | | | 10.46 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: 59416 ave 59416 max 59416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59416 Ave neighs/atom = 512.207 Neighbor list builds = 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 : 1561467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561467 -1583.249 -1583.249 -151.75623 34.124379 -12.799064 -476.594 -1583.249 0 1561500 -1583.2491 -1583.2491 -7.8261107 -2.1281175 -6.8291395 -14.521075 -1583.2491 0 1561600 -1583.2491 -1583.2491 1.1544523 -0.2419279 -0.89462961 4.5999145 -1583.2491 0 1561700 -1583.2491 -1583.2491 0.0087529445 0.40882029 0.12249675 -0.50505821 -1583.2491 0 1561800 -1583.2491 -1583.2491 -0.10754834 -0.043699078 -0.24041683 -0.03852911 -1583.2491 0 1561900 -1583.2491 -1583.2491 3.5532878e-05 -0.00014636814 0.00024408253 8.8842437e-06 -1583.2491 0 1562000 -1583.2491 -1583.2491 2.3606172e-06 1.4099558e-05 2.0867607e-05 -2.7885313e-05 -1583.2491 0 1562087 -1583.2491 -1583.2491 1.7328052e-08 2.8216015e-08 6.6435884e-09 1.7124553e-08 -1583.2491 0 Loop time of 1.7929 on 1 procs for 620 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 = -1583.24896633 -1583.24908151 -1583.24908151 Force two-norm initial, final = 0.568135 7.21074e-11 Force max component initial, final = 0.549901 3.25554e-11 Final line search alpha, max atom move = 1 3.25554e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3648 | 1.3648 | 1.3648 | 0.0 | 76.12 Neigh | 0.082522 | 0.082522 | 0.082522 | 0.0 | 4.60 Comm | 0.081631 | 0.081631 | 0.081631 | 0.0 | 4.55 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.04 Other | | 0.263 | | | 14.67 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: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562087 -1583.397 -1583.397 -669.95979 284.03016 -131.51592 -2162.3936 -1583.397 0 1562100 -1583.3992 -1583.3992 -87.031141 -75.133677 -78.898152 -107.0616 -1583.3992 0 1562200 -1583.3997 -1583.3997 2.95344 114.64637 -80.502238 -25.283809 -1583.3997 0 1562300 -1583.3998 -1583.3998 -0.75639787 3.5193076 -1.9076827 -3.8808186 -1583.3998 0 1562400 -1583.3998 -1583.3998 0.4674039 0.53300202 0.43176818 0.43744151 -1583.3998 0 1562500 -1583.3998 -1583.3998 -0.036318771 -0.12800331 0.23487051 -0.21582352 -1583.3998 0 1562600 -1583.3998 -1583.3998 -0.0010853725 -0.00092215397 -0.0014350972 -0.00089886639 -1583.3998 0 1562700 -1583.3998 -1583.3998 1.70009e-05 1.3286669e-05 1.5377949e-05 2.2338081e-05 -1583.3998 0 1562800 -1583.3998 -1583.3998 -9.3653972e-08 -2.0887282e-07 -2.3866839e-07 1.6657929e-07 -1583.3998 0 1562823 -1583.3998 -1583.3998 4.6417127e-07 -4.7287625e-07 6.2225704e-07 1.243133e-06 -1583.3998 0 Loop time of 1.88926 on 1 procs for 736 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 = -1583.39704543 -1583.39975669 -1583.39975669 Force two-norm initial, final = 2.6087 1.70085e-09 Force max component initial, final = 2.49495 1.43432e-09 Final line search alpha, max atom move = 1 1.43432e-09 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4628 | 1.4628 | 1.4628 | 0.0 | 77.43 Neigh | 0.1709 | 0.1709 | 0.1709 | 0.0 | 9.05 Comm | 0.058721 | 0.058721 | 0.058721 | 0.0 | 3.11 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.00093985 | 0.00093985 | 0.00093985 | 0.0 | 0.05 Other | | 0.1957 | | | 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: 59416 ave 59416 max 59416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59416 Ave neighs/atom = 512.207 Neighbor list builds = 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 : 1562823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562823 -1583.6622 -1583.6622 -1219.0097 438.04456 -234.08028 -3860.9934 -1583.6622 0 1562900 -1583.6708 -1583.6708 11.133778 31.897347 0.59375369 0.91023204 -1583.6708 0 1563000 -1583.671 -1583.671 -5.2367935 1.0876746 -6.8053893 -9.9926657 -1583.671 0 1563100 -1583.671 -1583.671 2.2668066 4.7385256 -3.9819311 6.0438252 -1583.671 0 1563200 -1583.671 -1583.671 0.062808801 0.88995435 0.068947888 -0.77047583 -1583.671 0 1563300 -1583.671 -1583.671 0.42319583 0.62467879 0.083587292 0.5613214 -1583.671 0 1563383 -1583.671 -1583.671 0.024335194 -0.18985695 -0.053735125 0.31659766 -1583.671 0 Loop time of 1.36607 on 1 procs for 560 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 = -1583.66221385 -1583.6709814 -1583.6709814 Force two-norm initial, final = 4.64747 0.000523753 Force max component initial, final = 4.4544 0.000365257 Final line search alpha, max atom move = 1 0.000365257 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95711 | 0.95711 | 0.95711 | 0.0 | 70.06 Neigh | 0.22493 | 0.22493 | 0.22493 | 0.0 | 16.47 Comm | 0.049563 | 0.049563 | 0.049563 | 0.0 | 3.63 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.05 Other | | 0.1336 | | | 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: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 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 : 1563383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563383 -1584.0467 -1584.0467 -1745.2912 580.29406 -322.10515 -5494.0626 -1584.0467 0 1563400 -1584.0623 -1584.0623 198.28023 579.5105 805.85248 -790.52229 -1584.0623 0 1563500 -1584.0647 -1584.0647 2.7404838 -34.518463 15.475707 27.264207 -1584.0647 0 1563600 -1584.0648 -1584.0648 -8.0073343 10.746661 -47.854277 13.085614 -1584.0648 0 1563700 -1584.0648 -1584.0648 1.2160606 5.4434285 1.2998196 -3.0950662 -1584.0648 0 1563800 -1584.0648 -1584.0648 0.67153076 0.79652448 0.60220612 0.61586167 -1584.0648 0 1563900 -1584.0648 -1584.0648 0.37565277 0.48564941 0.31700732 0.32430158 -1584.0648 0 1564000 -1584.0648 -1584.0648 0.12079282 -0.09516896 0.13133162 0.32621579 -1584.0648 0 1564072 -1584.0648 -1584.0648 0.028813291 0.019156796 0.075489008 -0.0082059306 -1584.0648 0 Loop time of 1.82668 on 1 procs for 689 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 = -1584.04671025 -1584.06483888 -1584.06483888 Force two-norm initial, final = 6.60815 0.000115686 Force max component initial, final = 6.33746 8.70596e-05 Final line search alpha, max atom move = 1 8.70596e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2953 | 1.2953 | 1.2953 | 0.0 | 70.91 Neigh | 0.29737 | 0.29737 | 0.29737 | 0.0 | 16.28 Comm | 0.066957 | 0.066957 | 0.066957 | 0.0 | 3.67 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.011628 | 0.011628 | 0.011628 | 0.0 | 0.64 Other | | 0.1553 | | | 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: 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 = 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 : 1564072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564072 -1584.5533 -1584.5533 -2313.9312 650.1133 -477.00102 -7114.906 -1584.5533 0 1564100 -1584.5804 -1584.5804 -75.633104 723.76608 -428.92518 -521.74021 -1584.5804 0 1564200 -1584.5838 -1584.5838 -258.3605 -104.45641 -470.42768 -200.1974 -1584.5838 0 1564300 -1584.5841 -1584.5841 -6.8970004 -21.979546 -3.2234984 4.512043 -1584.5841 0 1564400 -1584.5841 -1584.5841 0.49939302 10.033028 -1.639727 -6.8951218 -1584.5841 0 1564500 -1584.5841 -1584.5841 -2.2635025 -0.63391857 -0.54453217 -5.6120569 -1584.5841 0 1564600 -1584.5841 -1584.5841 1.2883508 0.90764341 2.3189784 0.63843072 -1584.5841 0 1564700 -1584.5841 -1584.5841 -0.2362032 -0.43093497 0.078683503 -0.35635812 -1584.5841 0 1564800 -1584.5841 -1584.5841 -0.38521588 -0.50696646 -0.02759938 -0.62108181 -1584.5841 0 1564900 -1584.5841 -1584.5841 0.032972573 -0.034927625 0.070733295 0.063112049 -1584.5841 0 1565000 -1584.5841 -1584.5841 0.013421326 -0.09944041 -0.03963962 0.17934401 -1584.5841 0 1565100 -1584.5841 -1584.5841 0.0035420062 0.00047329642 -0.00029487229 0.010447595 -1584.5841 0 1565200 -1584.5841 -1584.5841 0.00032813909 -0.00012095096 -0.00013323622 0.0012386045 -1584.5841 0 1565300 -1584.5841 -1584.5841 3.1921924e-06 -1.583037e-07 5.9333018e-06 3.801579e-06 -1584.5841 0 1565400 -1584.5841 -1584.5841 1.5651623e-08 4.9497435e-08 4.9982164e-08 -5.2524729e-08 -1584.5841 0 1565445 -1584.5841 -1584.5841 1.7041241e-08 -9.2010823e-08 2.1696463e-08 1.2143808e-07 -1584.5841 0 Loop time of 3.17567 on 1 procs for 1373 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 = -1584.5533047 -1584.58408714 -1584.58408714 Force two-norm initial, final = 8.54864 2.00684e-10 Force max component initial, final = 8.20528 1.40049e-10 Final line search alpha, max atom move = 1 1.40049e-10 Iterations, force evaluations = 1373 2746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3307 | 2.3307 | 2.3307 | 0.0 | 73.39 Neigh | 0.45214 | 0.45214 | 0.45214 | 0.0 | 14.24 Comm | 0.088159 | 0.088159 | 0.088159 | 0.0 | 2.78 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.01 Modify | 0.0015261 | 0.0015261 | 0.0015261 | 0.0 | 0.05 Other | | 0.3028 | | | 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: 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 = 229 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565445 -1585.1825 -1585.1825 -2803.1408 747.34933 -552.75102 -8604.0208 -1585.1825 0 1565500 -1585.2263 -1585.2263 -13.386563 -261.72382 122.8308 98.733329 -1585.2263 0 1565600 -1585.2285 -1585.2285 -3.2376189 15.519796 -27.696547 2.4638942 -1585.2285 0 1565700 -1585.2285 -1585.2285 3.4075981 3.3925371 3.1033085 3.7269488 -1585.2285 0 1565800 -1585.2285 -1585.2285 0.45247041 -0.61435502 3.4367808 -1.4650145 -1585.2285 0 1565900 -1585.2285 -1585.2285 1.3917259 -0.66725062 -0.87755051 5.7199788 -1585.2285 0 1566000 -1585.2285 -1585.2285 0.1865624 -0.028376699 0.15614432 0.43191958 -1585.2285 0 1566100 -1585.2285 -1585.2285 0.020341196 0.0603664 -0.045118732 0.045775921 -1585.2285 0 1566200 -1585.2285 -1585.2285 -0.0012398565 0.0055420699 -0.00511058 -0.0041510594 -1585.2285 0 1566300 -1585.2285 -1585.2285 -8.9361567e-08 1.1316079e-08 1.9746818e-06 -2.2540826e-06 -1585.2285 0 1566332 -1585.2285 -1585.2285 -6.9751124e-08 2.3973058e-06 -2.6418708e-06 3.5311616e-08 -1585.2285 0 Loop time of 3.0045 on 1 procs for 887 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 = -1585.18250604 -1585.22853356 -1585.22853356 Force two-norm initial, final = 10.3338 4.16583e-09 Force max component initial, final = 9.91966 3.04486e-09 Final line search alpha, max atom move = 1 3.04486e-09 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1552 | 2.1552 | 2.1552 | 0.0 | 71.73 Neigh | 0.44751 | 0.44751 | 0.44751 | 0.0 | 14.89 Comm | 0.12908 | 0.12908 | 0.12908 | 0.0 | 4.30 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.03 Other | | 0.2716 | | | 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: 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 = 202 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 : 1566332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566332 -1585.9309 -1585.9309 -3205.7128 837.19901 -613.80692 -9840.5305 -1585.9309 0 1566400 -1585.9917 -1585.9917 -68.213255 41.391359 -192.14042 -53.890708 -1585.9917 0 1566500 -1585.9929 -1585.9929 -105.07347 4.2941855 -118.12686 -201.38773 -1585.9929 0 1566600 -1585.993 -1585.993 -34.047626 -25.386631 -33.080247 -43.676001 -1585.993 0 1566700 -1585.993 -1585.993 -7.0191812 -9.1050547 -6.0836472 -5.8688417 -1585.993 0 1566777 -1585.993 -1585.993 -0.093288499 -0.060148019 -0.15370703 -0.066010445 -1585.993 0 Loop time of 1.53803 on 1 procs for 445 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 = -1585.93093619 -1585.99298325 -1585.99298325 Force two-norm initial, final = 11.8248 0.000234425 Force max component initial, final = 11.3412 0.000177083 Final line search alpha, max atom move = 1 0.000177083 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8856 | 0.8856 | 0.8856 | 0.0 | 57.58 Neigh | 0.44341 | 0.44341 | 0.44341 | 0.0 | 28.83 Comm | 0.083796 | 0.083796 | 0.083796 | 0.0 | 5.45 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.03 Other | | 0.1247 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 256 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 : 1566777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566777 -1586.7837 -1586.7837 -3637.062 795.19309 -716.15259 -10990.227 -1586.7837 0 1566800 -1586.853 -1586.853 121.80193 374.59311 -226.6728 217.48549 -1586.853 0 1566900 -1586.8607 -1586.8607 -163.38929 15.010895 -238.37269 -266.80607 -1586.8607 0 1567000 -1586.8616 -1586.8616 -30.318734 -34.517641 -7.2481553 -49.190404 -1586.8616 0 1567100 -1586.8616 -1586.8616 -1.927972 -2.6495557 -1.6241539 -1.5102065 -1586.8616 0 1567200 -1586.8616 -1586.8616 3.0237975 7.7673991 3.1855119 -1.8815185 -1586.8616 0 1567300 -1586.8616 -1586.8616 -0.12568656 -0.6268125 -0.29336671 0.54311953 -1586.8616 0 1567400 -1586.8616 -1586.8616 0.12889697 0.10253432 0.22032729 0.063829304 -1586.8616 0 1567500 -1586.8616 -1586.8616 0.010254532 -0.021382338 0.036085599 0.016060334 -1586.8616 0 1567600 -1586.8616 -1586.8616 0.0042924966 0.0075475006 0.0014172686 0.0039127205 -1586.8616 0 1567700 -1586.8616 -1586.8616 1.3243016e-06 3.2245842e-05 1.7154023e-05 -4.542696e-05 -1586.8616 0 1567800 -1586.8616 -1586.8616 1.4757452e-06 -2.6998821e-06 5.3241507e-06 1.8029671e-06 -1586.8616 0 1567804 -1586.8616 -1586.8616 -2.1192624e-06 -3.4778427e-06 -1.1748483e-06 -1.7050962e-06 -1586.8616 0 Loop time of 3.31717 on 1 procs for 1027 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 = -1586.78372828 -1586.86157921 -1586.86157921 Force two-norm initial, final = 13.1912 4.92089e-09 Force max component initial, final = 12.661 4.0044e-09 Final line search alpha, max atom move = 1 4.0044e-09 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4774 | 2.4774 | 2.4774 | 0.0 | 74.68 Neigh | 0.3974 | 0.3974 | 0.3974 | 0.0 | 11.98 Comm | 0.12157 | 0.12157 | 0.12157 | 0.0 | 3.66 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.03 Other | | 0.3195 | | | 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 260 Dangerous builds = 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 : 1567804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567804 -1587.712 -1587.712 -3747.6462 786.33801 -665.18967 -11364.087 -1587.712 0 1567900 -1587.7983 -1587.7983 -45.785333 -44.126158 -49.399034 -43.830808 -1587.7983 0 1568000 -1587.7991 -1587.7991 -3.0363916 -43.966451 39.82479 -4.9675136 -1587.7991 0 1568100 -1587.7991 -1587.7991 -4.9016688 -10.427378 3.2757251 -7.5533533 -1587.7991 0 1568200 -1587.7991 -1587.7991 -3.5457345 -15.960999 5.0963122 0.22748306 -1587.7991 0 1568300 -1587.7991 -1587.7991 -0.0011914204 0.00012012134 -0.0091254978 0.0054311154 -1587.7991 0 1568400 -1587.7991 -1587.7991 -1.2339583e-05 -0.00021669043 -1.3726109e-06 0.0001810443 -1587.7991 0 1568500 -1587.7991 -1587.7991 -3.2280975e-06 -5.0790644e-06 4.1662873e-07 -5.0218569e-06 -1587.7991 0 1568600 -1587.7991 -1587.7991 1.8187424e-08 -1.0069245e-08 -4.9450032e-09 6.957652e-08 -1587.7991 0 1568626 -1587.7991 -1587.7991 1.5733232e-07 9.4383688e-08 3.958813e-08 3.3802515e-07 -1587.7991 0 Loop time of 2.02469 on 1 procs for 822 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 = -1587.71198973 -1587.79908487 -1587.79908487 Force two-norm initial, final = 13.6529 4.23043e-10 Force max component initial, final = 13.0859 3.89259e-10 Final line search alpha, max atom move = 1 3.89259e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3838 | 1.3838 | 1.3838 | 0.0 | 68.34 Neigh | 0.34284 | 0.34284 | 0.34284 | 0.0 | 16.93 Comm | 0.096048 | 0.096048 | 0.096048 | 0.0 | 4.74 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.04 Other | | 0.201 | | | 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: 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 = 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 : 1568626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568626 -1588.6546 -1588.6546 -3712.0386 640.77881 -606.07809 -11170.816 -1588.6546 0 1568700 -1588.7379 -1588.7379 70.259544 485.7166 412.80653 -687.7445 -1588.7379 0 1568800 -1588.7398 -1588.7398 -26.536972 -32.393294 -42.803701 -4.4139201 -1588.7398 0 1568900 -1588.7399 -1588.7399 -9.0205811 -22.197321 -3.2719618 -1.5924607 -1588.7399 0 1569000 -1588.7399 -1588.7399 -2.701294 -2.3332008 -4.8647119 -0.90596918 -1588.7399 0 1569100 -1588.7399 -1588.7399 -2.3775653 -4.5948733 -0.6207543 -1.9170684 -1588.7399 0 1569200 -1588.7399 -1588.7399 -0.13220332 -0.2461455 -0.12414267 -0.02632178 -1588.7399 0 1569300 -1588.7399 -1588.7399 -0.038107183 -0.057537675 -0.27279742 0.21601355 -1588.7399 0 1569389 -1588.7399 -1588.7399 0.00019436748 -0.0018289997 0.0019578209 0.00045428129 -1588.7399 0 Loop time of 1.95118 on 1 procs for 763 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 = -1588.65464817 -1588.73986723 -1588.73986723 Force two-norm initial, final = 13.4148 5.63802e-06 Force max component initial, final = 12.8574 2.25257e-06 Final line search alpha, max atom move = 1 2.25257e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3319 | 1.3319 | 1.3319 | 0.0 | 68.26 Neigh | 0.35713 | 0.35713 | 0.35713 | 0.0 | 18.30 Comm | 0.10321 | 0.10321 | 0.10321 | 0.0 | 5.29 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.05 Other | | 0.1578 | | | 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: 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 = 240 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569389 -1589.5108 -1589.5108 -3370.2266 326.35726 -532.13672 -9904.9002 -1589.5108 0 1569400 -1589.5641 -1589.5641 -414.15871 348.51527 -327.29515 -1263.6962 -1589.5641 0 1569500 -1589.5776 -1589.5776 -52.92068 -37.943594 267.5098 -388.32825 -1589.5776 0 1569600 -1589.5781 -1589.5781 -3.549391 -5.827077 -17.596175 12.775079 -1589.5781 0 1569700 -1589.5781 -1589.5781 -0.81330603 -2.0594975 5.2161647 -5.5965853 -1589.5781 0 1569800 -1589.5781 -1589.5781 0.99029959 -8.5612109 5.1274254 6.4046842 -1589.5781 0 1569900 -1589.5781 -1589.5781 0.20687055 -0.27463848 0.35007477 0.54517536 -1589.5781 0 1570000 -1589.5781 -1589.5781 -0.1465174 -0.32988501 0.1799018 -0.289569 -1589.5781 0 1570100 -1589.5781 -1589.5781 0.001128199 0.0011413745 0.0010534932 0.0011897293 -1589.5781 0 1570200 -1589.5781 -1589.5781 -5.363731e-06 -2.0202141e-06 -5.4896781e-06 -8.5813008e-06 -1589.5781 0 1570207 -1589.5781 -1589.5781 1.51298e-06 -1.9960168e-05 2.9033139e-05 -4.5340319e-06 -1589.5781 0 Loop time of 2.0855 on 1 procs for 818 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 = -1589.51083382 -1589.57809518 -1589.57809518 Force two-norm initial, final = 11.8846 4.35487e-08 Force max component initial, final = 11.3954 3.3391e-08 Final line search alpha, max atom move = 1 3.3391e-08 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4365 | 1.4365 | 1.4365 | 0.0 | 68.88 Neigh | 0.35618 | 0.35618 | 0.35618 | 0.0 | 17.08 Comm | 0.10651 | 0.10651 | 0.10651 | 0.0 | 5.11 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.05 Other | | 0.1851 | | | 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: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 246 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570207 -1590.1423 -1590.1423 -2439.1267 27.164597 -237.57719 -7106.9675 -1590.1423 0 1570300 -1590.1758 -1590.1758 -115.83084 -270.62081 -67.628602 -9.2430981 -1590.1758 0 1570400 -1590.1764 -1590.1764 7.4399045 -10.341068 8.011086 24.649695 -1590.1764 0 1570500 -1590.1764 -1590.1764 -11.004937 -6.0231132 2.7050388 -29.696737 -1590.1764 0 1570600 -1590.1764 -1590.1764 0.51215856 0.2737432 0.95155302 0.31117945 -1590.1764 0 1570700 -1590.1764 -1590.1764 -0.33536093 -0.33175182 0.19558407 -0.86991503 -1590.1764 0 1570800 -1590.1764 -1590.1764 -0.055641378 0.13657225 -0.068493881 -0.23500251 -1590.1764 0 1570900 -1590.1764 -1590.1764 -0.011332869 0.033345594 -0.16963202 0.10228782 -1590.1764 0 1570909 -1590.1764 -1590.1764 0.058742821 0.07538507 0.064930763 0.035912629 -1590.1764 0 Loop time of 1.51488 on 1 procs for 702 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 = -1590.14231302 -1590.17638998 -1590.17638998 Force two-norm initial, final = 8.52075 0.000170251 Force max component initial, final = 8.17328 8.66652e-05 Final line search alpha, max atom move = 1 8.66652e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0135 | 1.0135 | 1.0135 | 0.0 | 66.90 Neigh | 0.30972 | 0.30972 | 0.30972 | 0.0 | 20.45 Comm | 0.057651 | 0.057651 | 0.057651 | 0.0 | 3.81 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.05 Other | | 0.1331 | | | 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: 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 = 177 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 : 1570909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570909 -1590.4034 -1590.4034 -963.48 -299.89363 207.07915 -2797.6255 -1590.4034 0 1571000 -1590.4085 -1590.4085 -8.004921 -64.619259 47.696217 -7.0917206 -1590.4085 0 1571100 -1590.4086 -1590.4086 -4.3681852 -20.065331 5.6975017 1.2632737 -1590.4086 0 1571200 -1590.4086 -1590.4086 -0.63521653 -1.5821406 1.0835453 -1.4070543 -1590.4086 0 1571300 -1590.4086 -1590.4086 -0.73256423 -1.1320291 -2.1402355 1.0745718 -1590.4086 0 1571400 -1590.4086 -1590.4086 -0.0014820896 -0.13426919 0.073729316 0.056093608 -1590.4086 0 1571500 -1590.4086 -1590.4086 0.00043647344 -0.005738699 0.0050423411 0.0020057782 -1590.4086 0 1571600 -1590.4086 -1590.4086 -0.0003600193 -0.0036413475 0.0027592838 -0.00019799418 -1590.4086 0 1571700 -1590.4086 -1590.4086 -2.786422e-05 -3.0010295e-05 -2.13674e-05 -3.2214965e-05 -1590.4086 0 1571800 -1590.4086 -1590.4086 1.4078053e-08 4.0014255e-08 2.6688854e-08 -2.446895e-08 -1590.4086 0 Loop time of 2.75678 on 1 procs for 891 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 = -1590.40341089 -1590.40855696 -1590.40855696 Force two-norm initial, final = 3.38118 8.729e-11 Force max component initial, final = 3.21654 4.60007e-11 Final line search alpha, max atom move = 1 4.60007e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.152 | 2.152 | 2.152 | 0.0 | 78.06 Neigh | 0.23838 | 0.23838 | 0.23838 | 0.0 | 8.65 Comm | 0.12931 | 0.12931 | 0.12931 | 0.0 | 4.69 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.04 Other | | 0.2358 | | | 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: 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 = 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 : 1571800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571800 -1590.2239 -1590.2239 767.08162 -693.57806 685.92519 2308.8977 -1590.2239 0 1571900 -1590.2273 -1590.2273 -35.61561 -19.84024 -47.15529 -39.8513 -1590.2273 0 1572000 -1590.2273 -1590.2273 -4.1319374 0.71686155 -7.0434963 -6.0691773 -1590.2273 0 1572100 -1590.2273 -1590.2273 -0.57072284 -1.2177338 -0.1747163 -0.31971845 -1590.2273 0 1572200 -1590.2273 -1590.2273 -0.095107704 -0.84001008 -0.096774772 0.65146174 -1590.2273 0 1572300 -1590.2273 -1590.2273 0.039589978 0.067654996 0.10477464 -0.053659702 -1590.2273 0 1572400 -1590.2273 -1590.2273 -0.0099627596 0.0055591079 -0.016466965 -0.018980421 -1590.2273 0 1572500 -1590.2273 -1590.2273 -0.0035798772 -0.011683405 -0.0023969114 0.0033406847 -1590.2273 0 1572525 -1590.2273 -1590.2273 0.02857266 0.018975834 0.040312652 0.026429495 -1590.2273 0 Loop time of 1.73565 on 1 procs for 725 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 = -1590.22394709 -1590.22731712 -1590.22731712 Force two-norm initial, final = 2.98606 5.96505e-05 Force max component initial, final = 2.65437 4.63456e-05 Final line search alpha, max atom move = 1 4.63456e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3622 | 1.3622 | 1.3622 | 0.0 | 78.48 Neigh | 0.13424 | 0.13424 | 0.13424 | 0.0 | 7.73 Comm | 0.069703 | 0.069703 | 0.069703 | 0.0 | 4.02 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.05 Other | | 0.1686 | | | 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: 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 = 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 : 1572525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572525 -1589.6664 -1589.6664 2308.9594 -1120.5569 1103.4949 6943.9403 -1589.6664 0 1572600 -1589.6952 -1589.6952 -35.873938 -19.521692 -38.028902 -50.071221 -1589.6952 0 1572700 -1589.6955 -1589.6955 2.3484075 1.1777375 2.4720387 3.3954461 -1589.6955 0 1572800 -1589.6955 -1589.6955 -2.1659343 -0.72550737 -2.2172093 -3.5550862 -1589.6955 0 1572900 -1589.6955 -1589.6955 -0.44493824 0.038245378 -1.6484022 0.27534212 -1589.6955 0 1573000 -1589.6955 -1589.6955 -0.52256922 -0.53853654 0.56625888 -1.59543 -1589.6955 0 1573100 -1589.6955 -1589.6955 -0.77500774 -0.92422294 -2.0212543 0.62045403 -1589.6955 0 1573200 -1589.6955 -1589.6955 -0.62698063 -0.27363975 -0.493609 -1.1136931 -1589.6955 0 1573300 -1589.6955 -1589.6955 0.14678258 0.23825524 0.099298272 0.10279423 -1589.6955 0 1573400 -1589.6955 -1589.6955 -0.00049895402 -0.00072339356 -0.00071353584 -5.9932656e-05 -1589.6955 0 1573500 -1589.6955 -1589.6955 0.00012624512 5.2128016e-05 0.00077864496 -0.00045203761 -1589.6955 0 1573600 -1589.6955 -1589.6955 -1.7596553e-05 -1.8368225e-05 -1.6592473e-05 -1.782896e-05 -1589.6955 0 1573657 -1589.6955 -1589.6955 1.419452e-07 -2.4618272e-08 2.5312562e-07 1.9732825e-07 -1589.6955 0 Loop time of 2.78424 on 1 procs for 1132 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 = -1589.66644801 -1589.69547152 -1589.69547152 Force two-norm initial, final = 8.52349 4.75906e-10 Force max component initial, final = 7.98354 2.91064e-10 Final line search alpha, max atom move = 1 2.91064e-10 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.067 | 2.067 | 2.067 | 0.0 | 74.24 Neigh | 0.3273 | 0.3273 | 0.3273 | 0.0 | 11.76 Comm | 0.10541 | 0.10541 | 0.10541 | 0.0 | 3.79 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0011883 | 0.0011883 | 0.0011883 | 0.0 | 0.04 Other | | 0.2831 | | | 10.17 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: 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 = 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 : 1573657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573657 -1588.8834 -1588.8834 3528.7651 -1189.5307 1391.9688 10383.857 -1588.8834 0 1573700 -1588.9409 -1588.9409 -446.13866 -545.90878 -74.826255 -717.68095 -1588.9409 0 1573800 -1588.9434 -1588.9434 -27.587242 -79.512846 4.4325166 -7.6813978 -1588.9434 0 1573900 -1588.9436 -1588.9436 -26.715028 -7.7287967 -4.4638547 -67.952433 -1588.9436 0 1574000 -1588.9436 -1588.9436 -14.075554 -21.624649 -13.768354 -6.8336571 -1588.9436 0 1574100 -1588.9436 -1588.9436 1.2211748 0.53699092 2.8234815 0.30305192 -1588.9436 0 1574200 -1588.9436 -1588.9436 0.21857885 0.38168686 0.080960573 0.19308911 -1588.9436 0 1574296 -1588.9436 -1588.9436 0.00019511261 0.0011157502 0.00077994275 -0.0013103552 -1588.9436 0 Loop time of 1.9766 on 1 procs for 639 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 = -1588.8833866 -1588.94355589 -1588.94355589 Force two-norm initial, final = 12.6103 3.29981e-06 Force max component initial, final = 11.9411 1.50676e-06 Final line search alpha, max atom move = 1 1.50676e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.274 | 1.274 | 1.274 | 0.0 | 64.45 Neigh | 0.48621 | 0.48621 | 0.48621 | 0.0 | 24.60 Comm | 0.092132 | 0.092132 | 0.092132 | 0.0 | 4.66 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.03 Other | | 0.1234 | | | 6.25 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: 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 = 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 : 1574296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574296 -1588.0274 -1588.0274 3969.9127 -1325.5726 1423.9321 11811.379 -1588.0274 0 1574300 -1588.0497 -1588.0497 -9696.4691 -14913.354 -15854.667 1678.6146 -1588.0497 0 1574400 -1588.1031 -1588.1031 18.601508 35.742062 2.3051323 17.757331 -1588.1031 0 1574500 -1588.1037 -1588.1037 19.90874 8.0264206 21.871992 29.827808 -1588.1037 0 1574600 -1588.1037 -1588.1037 -10.278732 -32.020834 -9.7561135 10.940753 -1588.1037 0 1574700 -1588.1037 -1588.1037 -1.2794456 -2.2396297 -1.3106047 -0.28810234 -1588.1037 0 1574800 -1588.1037 -1588.1037 -0.89959583 -1.4035233 -0.40878712 -0.88647709 -1588.1037 0 1574900 -1588.1037 -1588.1037 -3.6997258e-05 0.00015354646 -0.00011229729 -0.00015224094 -1588.1037 0 1575000 -1588.1037 -1588.1037 -5.4718763e-08 3.0095888e-07 -6.5794677e-07 1.9283161e-07 -1588.1037 0 1575100 -1588.1037 -1588.1037 8.6096314e-07 3.7953739e-07 9.2541398e-07 1.2779381e-06 -1588.1037 0 1575144 -1588.1037 -1588.1037 2.7569737e-08 -8.3110818e-08 4.3004897e-08 1.2281513e-07 -1588.1037 0 Loop time of 2.26917 on 1 procs for 848 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 = -1588.02744899 -1588.10372478 -1588.10372478 Force two-norm initial, final = 14.3202 1.91102e-10 Force max component initial, final = 13.5873 1.41273e-10 Final line search alpha, max atom move = 1 1.41273e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5079 | 1.5079 | 1.5079 | 0.0 | 66.45 Neigh | 0.46761 | 0.46761 | 0.46761 | 0.0 | 20.61 Comm | 0.082199 | 0.082199 | 0.082199 | 0.0 | 3.62 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.04 Other | | 0.2103 | | | 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: 59679 ave 59679 max 59679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59679 Ave neighs/atom = 514.474 Neighbor list builds = 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 : 1575144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575144 -1588.6277 -1588.6277 -2327.9071 -474.9263 288.33204 -6797.127 -1588.6277 0 1575200 -1588.6567 -1588.6567 198.74537 366.04967 271.07901 -40.892563 -1588.6567 0 1575300 -1588.6576 -1588.6576 -19.587 -72.746415 14.189384 -0.20396979 -1588.6576 0 1575400 -1588.6576 -1588.6576 12.282877 25.386499 10.070314 1.3918192 -1588.6576 0 1575500 -1588.6576 -1588.6576 -1.9699004 -7.7877854 8.0617897 -6.1837056 -1588.6576 0 1575600 -1588.6576 -1588.6576 -0.20414791 -0.12134031 -0.11424016 -0.37686327 -1588.6576 0 1575700 -1588.6576 -1588.6576 -0.042349925 -0.065866459 -0.37548315 0.31429983 -1588.6576 0 1575800 -1588.6576 -1588.6576 0.068947614 0.084053567 0.05511688 0.067672395 -1588.6576 0 1575900 -1588.6576 -1588.6576 0.0025625557 0.0027524976 0.003140163 0.0017950065 -1588.6576 0 1576000 -1588.6576 -1588.6576 4.2792715e-05 -0.00030316543 0.00038598609 4.5557489e-05 -1588.6576 0 1576100 -1588.6576 -1588.6576 2.3948016e-06 4.8936692e-06 2.740924e-06 -4.5018836e-07 -1588.6576 0 1576200 -1588.6576 -1588.6576 1.4722509e-07 3.4965791e-07 5.7909564e-08 3.4107808e-08 -1588.6576 0 1576300 -1588.6576 -1588.6576 3.3843184e-08 9.2061636e-08 -1.6807818e-08 2.6275735e-08 -1588.6576 0 1576326 -1588.6576 -1588.6576 -1.2014349e-08 -2.3194225e-08 -2.0600941e-09 -1.0788728e-08 -1588.6576 0 Loop time of 3.01251 on 1 procs for 1182 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 = -1588.62768301 -1588.65758678 -1588.65758678 Force two-norm initial, final = 8.16302 3.82132e-11 Force max component initial, final = 7.82219 2.66852e-11 Final line search alpha, max atom move = 1 2.66852e-11 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.145 | 2.145 | 2.145 | 0.0 | 71.20 Neigh | 0.46105 | 0.46105 | 0.46105 | 0.0 | 15.30 Comm | 0.12462 | 0.12462 | 0.12462 | 0.0 | 4.14 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.01 Modify | 0.0013204 | 0.0013204 | 0.0013204 | 0.0 | 0.04 Other | | 0.2802 | | | 9.30 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: 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 = 264 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576326 -1587.7854 -1587.7854 3780.156 -1519.4194 1598.2721 11261.615 -1587.7854 0 1576400 -1587.8533 -1587.8533 -191.8246 -192.07925 -487.70837 104.31382 -1587.8533 0 1576500 -1587.8549 -1587.8549 30.085864 -16.619415 39.846531 67.030478 -1587.8549 0 1576600 -1587.855 -1587.855 -16.811163 -6.7016632 -14.626832 -29.104992 -1587.855 0 1576700 -1587.855 -1587.855 -0.032353742 2.2609652 -1.9638928 -0.3941336 -1587.855 0 1576800 -1587.855 -1587.855 0.84229183 0.95460309 1.5759 -0.0036275934 -1587.855 0 1576900 -1587.855 -1587.855 0.60569469 0.42212441 0.31881778 1.0761419 -1587.855 0 1577000 -1587.855 -1587.855 0.0037520422 -0.0028949924 -0.0074124587 0.021563578 -1587.855 0 1577100 -1587.855 -1587.855 0.013733015 0.016527908 0.013008915 0.011662222 -1587.855 0 1577200 -1587.855 -1587.855 0.0046141877 0.0076096607 0.0022064496 0.004026453 -1587.855 0 1577300 -1587.855 -1587.855 1.7996256e-05 0.00032990538 -0.00042222638 0.00014630976 -1587.855 0 1577400 -1587.855 -1587.855 1.0236382e-05 -0.00010431814 -9.1447659e-05 0.00022647494 -1587.855 0 1577500 -1587.855 -1587.855 -6.9622259e-08 -7.5807312e-08 -8.1877051e-08 -5.1182414e-08 -1587.855 0 1577513 -1587.855 -1587.855 -1.2091692e-07 -1.515786e-07 -9.1833046e-08 -1.193391e-07 -1587.855 0 Loop time of 3.11445 on 1 procs for 1187 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 = -1587.78543035 -1587.85497575 -1587.85497575 Force two-norm initial, final = 13.7245 2.82774e-10 Force max component initial, final = 12.9565 1.74479e-10 Final line search alpha, max atom move = 1 1.74479e-10 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4255 | 2.4255 | 2.4255 | 0.0 | 77.88 Neigh | 0.25194 | 0.25194 | 0.25194 | 0.0 | 8.09 Comm | 0.10169 | 0.10169 | 0.10169 | 0.0 | 3.27 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.01 Modify | 0.0014048 | 0.0014048 | 0.0014048 | 0.0 | 0.05 Other | | 0.3336 | | | 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: 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 = 201 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 : 1577513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577513 -1587.0443 -1587.0443 3644.859 -1316.4736 1422.3464 10828.704 -1587.0443 0 1577600 -1587.1056 -1587.1056 -48.608975 -25.245174 -47.351698 -73.230054 -1587.1056 0 1577700 -1587.1065 -1587.1065 6.8888462 7.441043 7.893027 5.3324687 -1587.1065 0 1577800 -1587.1065 -1587.1065 1.1654706 0.62740488 3.8151653 -0.94615835 -1587.1065 0 1577900 -1587.1065 -1587.1065 1.5567821 1.7870471 1.0226932 1.860606 -1587.1065 0 1578000 -1587.1065 -1587.1065 -0.053146303 0.094687692 -0.092628184 -0.16149842 -1587.1065 0 1578100 -1587.1065 -1587.1065 -0.017431051 -0.055596471 0.010151444 -0.0068481248 -1587.1065 0 1578109 -1587.1065 -1587.1065 0.021332825 0.039143665 0.0070624856 0.017792325 -1587.1065 0 Loop time of 2.0638 on 1 procs for 596 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 = -1587.0442996 -1587.10653462 -1587.10653462 Force two-norm initial, final = 13.1401 7.84953e-05 Force max component initial, final = 12.4632 4.50728e-05 Final line search alpha, max atom move = 1 4.50728e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3343 | 1.3343 | 1.3343 | 0.0 | 64.65 Neigh | 0.43172 | 0.43172 | 0.43172 | 0.0 | 20.92 Comm | 0.09339 | 0.09339 | 0.09339 | 0.0 | 4.53 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.03 Other | | 0.2035 | | | 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: 59599 ave 59599 max 59599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59599 Ave neighs/atom = 513.784 Neighbor list builds = 229 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578109 -1586.4047 -1586.4047 3111.1981 -1240.2763 1181.7311 9392.1394 -1586.4047 0 1578200 -1586.4516 -1586.4516 93.328768 124.61942 15.558845 139.80804 -1586.4516 0 1578300 -1586.4525 -1586.4525 2.9169501 1.1970207 -33.645215 41.199044 -1586.4525 0 1578400 -1586.4525 -1586.4525 -1.638035 -6.2264226 12.992005 -11.679688 -1586.4525 0 1578500 -1586.4525 -1586.4525 -0.12732207 3.2990853 0.34251178 -4.0235633 -1586.4525 0 1578600 -1586.4525 -1586.4525 -0.083288712 -0.21098628 0.069443047 -0.1083229 -1586.4525 0 1578700 -1586.4525 -1586.4525 0.14461764 0.057061558 -0.14833988 0.52513123 -1586.4525 0 1578800 -1586.4525 -1586.4525 -0.095008298 0.11904074 0.01019319 -0.41425883 -1586.4525 0 1578900 -1586.4525 -1586.4525 -0.0020649664 -0.038632282 -0.021642667 0.05408005 -1586.4525 0 1579000 -1586.4525 -1586.4525 -0.0014662722 -0.0021399315 0.00090594557 -0.0031648307 -1586.4525 0 1579100 -1586.4525 -1586.4525 -2.8661337e-05 -7.4934689e-05 -3.8835814e-06 -7.1657409e-06 -1586.4525 0 1579200 -1586.4525 -1586.4525 -7.3497017e-07 -8.4189398e-07 -6.8060878e-07 -6.8240775e-07 -1586.4525 0 1579300 -1586.4525 -1586.4525 -1.0572371e-07 -4.8091526e-08 -1.7440005e-07 -9.467954e-08 -1586.4525 0 1579400 -1586.4525 -1586.4525 1.1381929e-07 -5.5439982e-09 6.0072439e-08 2.8692943e-07 -1586.4525 0 1579431 -1586.4525 -1586.4525 -2.5264155e-08 1.6855933e-08 -5.7845995e-09 -8.6863798e-08 -1586.4525 0 Loop time of 2.6065 on 1 procs for 1322 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 = -1586.40473135 -1586.45246911 -1586.45246911 Force two-norm initial, final = 11.4101 1.58423e-10 Force max component initial, final = 10.8138 1.00009e-10 Final line search alpha, max atom move = 1 1.00009e-10 Iterations, force evaluations = 1322 2644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0116 | 2.0116 | 2.0116 | 0.0 | 77.18 Neigh | 0.23285 | 0.23285 | 0.23285 | 0.0 | 8.93 Comm | 0.098859 | 0.098859 | 0.098859 | 0.0 | 3.79 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.01 Modify | 0.0015068 | 0.0015068 | 0.0015068 | 0.0 | 0.06 Other | | 0.2614 | | | 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: 59575 ave 59575 max 59575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59575 Ave neighs/atom = 513.578 Neighbor list builds = 187 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 : 1579431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579431 -1585.8813 -1585.8813 2602.0647 -942.35003 964.50705 7784.0372 -1585.8813 0 1579500 -1585.9133 -1585.9133 51.27129 -10.053597 -85.286247 249.15372 -1585.9133 0 1579600 -1585.9142 -1585.9142 -27.248707 -21.268696 -33.997174 -26.48025 -1585.9142 0 1579700 -1585.9142 -1585.9142 -21.618009 -29.625614 16.885299 -52.113712 -1585.9142 0 1579800 -1585.9142 -1585.9142 0.20381691 0.30945378 0.12029398 0.18170297 -1585.9142 0 1579900 -1585.9142 -1585.9142 -2.1404542 -2.1394601 -3.5878404 -0.69406208 -1585.9142 0 1580000 -1585.9142 -1585.9142 -0.1738221 -0.22268333 0.17863945 -0.47742241 -1585.9142 0 1580100 -1585.9142 -1585.9142 0.15283724 0.12100973 0.47428231 -0.13678031 -1585.9142 0 1580200 -1585.9142 -1585.9142 -0.0007394734 -0.001974378 0.0013585064 -0.0016025487 -1585.9142 0 1580276 -1585.9142 -1585.9142 -0.00015555417 0.00051666046 -0.00092334095 -5.9982022e-05 -1585.9142 0 Loop time of 1.73867 on 1 procs for 845 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 = -1585.88128696 -1585.91416686 -1585.91416686 Force two-norm initial, final = 9.43879 1.23987e-06 Force max component initial, final = 8.96522 1.06372e-06 Final line search alpha, max atom move = 1 1.06372e-06 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2963 | 1.2963 | 1.2963 | 0.0 | 74.55 Neigh | 0.23997 | 0.23997 | 0.23997 | 0.0 | 13.80 Comm | 0.060372 | 0.060372 | 0.060372 | 0.0 | 3.47 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.05 Other | | 0.141 | | | 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: 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 = 191 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 : 1580276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580276 -1585.4802 -1585.4802 1967.8978 -783.8898 714.48214 5973.1012 -1585.4802 0 1580300 -1585.498 -1585.498 -270.49251 1035.6341 -769.84541 -1077.2663 -1585.498 0 1580400 -1585.4997 -1585.4997 89.660688 26.784317 48.140853 194.05689 -1585.4997 0 1580500 -1585.4998 -1585.4998 -1.117266 -7.8419973 -4.8671669 9.3573663 -1585.4998 0 1580600 -1585.4998 -1585.4998 1.0385278 -0.063347998 5.538141 -2.3592096 -1585.4998 0 1580700 -1585.4998 -1585.4998 1.0342765 1.1005406 0.8962223 1.1060667 -1585.4998 0 1580800 -1585.4998 -1585.4998 0.4261091 0.17609431 0.62628429 0.4759487 -1585.4998 0 1580866 -1585.4998 -1585.4998 0.10893133 0.074506456 0.1424233 0.10986424 -1585.4998 0 Loop time of 1.84891 on 1 procs for 590 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 = -1585.48024121 -1585.49981358 -1585.49981358 Force two-norm initial, final = 7.24679 0.000302446 Force max component initial, final = 6.88143 0.000164114 Final line search alpha, max atom move = 1 0.000164114 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1896 | 1.1896 | 1.1896 | 0.0 | 64.34 Neigh | 0.3818 | 0.3818 | 0.3818 | 0.0 | 20.65 Comm | 0.10006 | 0.10006 | 0.10006 | 0.0 | 5.41 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.04 Other | | 0.1766 | | | 9.55 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: 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 = 194 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580866 -1585.2036 -1585.2036 1353.6071 -589.61127 499.44697 4150.9855 -1585.2036 0 1580900 -1585.2124 -1585.2124 13.309999 58.841051 -14.002641 -4.9084123 -1585.2124 0 1581000 -1585.213 -1585.213 -29.763847 -27.061467 26.469976 -88.700051 -1585.213 0 1581100 -1585.2131 -1585.2131 1.3415966 -8.5368939 14.390257 -1.828573 -1585.2131 0 1581200 -1585.2131 -1585.2131 1.8775575 7.621968 -2.5925209 0.60322529 -1585.2131 0 1581300 -1585.2131 -1585.2131 -1.4458917 -1.0750628 -2.9841433 -0.27846885 -1585.2131 0 1581400 -1585.2131 -1585.2131 0.0095355201 0.074479581 -0.027702606 -0.018170415 -1585.2131 0 1581500 -1585.2131 -1585.2131 0.00091172182 -0.0019112007 0.0052625676 -0.00061620141 -1585.2131 0 1581600 -1585.2131 -1585.2131 0.00023198014 0.00016326259 0.00022885773 0.00030382009 -1585.2131 0 1581680 -1585.2131 -1585.2131 -3.0068656e-09 1.0209353e-08 -4.8378564e-09 -1.4392093e-08 -1585.2131 0 Loop time of 2.27019 on 1 procs for 814 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 = -1585.20360704 -1585.21307037 -1585.21307037 Force two-norm initial, final = 5.03975 3.5487e-11 Force max component initial, final = 4.78328 1.65842e-11 Final line search alpha, max atom move = 1 1.65842e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7217 | 1.7217 | 1.7217 | 0.0 | 75.84 Neigh | 0.23993 | 0.23993 | 0.23993 | 0.0 | 10.57 Comm | 0.12099 | 0.12099 | 0.12099 | 0.0 | 5.33 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.04 Other | | 0.1864 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1581680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581680 -1585.0519 -1585.0519 831.63357 -217.97596 306.72153 2406.1552 -1585.0519 0 1581700 -1585.0545 -1585.0545 -208.66205 -97.004712 -198.09749 -330.88393 -1585.0545 0 1581800 -1585.055 -1585.055 -14.764561 -2.6975396 -9.98904 -31.607102 -1585.055 0 1581900 -1585.055 -1585.055 0.31065113 -0.57088066 2.5978097 -1.0949756 -1585.055 0 1582000 -1585.055 -1585.055 -0.021149926 -0.33537471 0.43220636 -0.16028143 -1585.055 0 1582052 -1585.055 -1585.055 -0.39159372 -0.44504398 -0.25042459 -0.47931259 -1585.055 0 Loop time of 1.29683 on 1 procs for 372 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 = -1585.05194194 -1585.05495663 -1585.05495663 Force two-norm initial, final = 2.89889 0.000808965 Force max component initial, final = 2.7731 0.000552409 Final line search alpha, max atom move = 1 0.000552409 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83923 | 0.83923 | 0.83923 | 0.0 | 64.71 Neigh | 0.32019 | 0.32019 | 0.32019 | 0.0 | 24.69 Comm | 0.048377 | 0.048377 | 0.048377 | 0.0 | 3.73 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.03 Other | | 0.08849 | | | 6.82 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: 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 : 1582052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582052 -1585.0247 -1585.0247 97.898069 -104.71439 12.617395 385.7912 -1585.0247 0 1582100 -1585.0248 -1585.0248 -25.93814 -24.232763 -2.139236 -51.442419 -1585.0248 0 1582200 -1585.0248 -1585.0248 1.5355128 -0.70601827 1.3522129 3.9603438 -1585.0248 0 1582300 -1585.0248 -1585.0248 0.11604111 0.46747609 0.021506198 -0.14085897 -1585.0248 0 1582400 -1585.0248 -1585.0248 0.18165609 0.41488437 -0.01506794 0.14515185 -1585.0248 0 1582453 -1585.0248 -1585.0248 -0.041684776 0.35026285 -0.18934516 -0.28597202 -1585.0248 0 Loop time of 0.980096 on 1 procs for 401 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 = -1585.02469026 -1585.02479144 -1585.02479144 Force two-norm initial, final = 0.480996 0.000567514 Force max component initial, final = 0.444667 0.000403724 Final line search alpha, max atom move = 1 0.000403724 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75562 | 0.75562 | 0.75562 | 0.0 | 77.10 Neigh | 0.057662 | 0.057662 | 0.057662 | 0.0 | 5.88 Comm | 0.025074 | 0.025074 | 0.025074 | 0.0 | 2.56 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.04 Other | | 0.1412 | | | 14.41 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: 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 = 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 : 1582453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582453 -1585.1216 -1585.1216 -463.6196 166.98899 -166.23294 -1391.6149 -1585.1216 0 1582500 -1585.1226 -1585.1226 2.1855725 7.8817354 42.008114 -43.333132 -1585.1226 0 1582600 -1585.1226 -1585.1226 -9.8143628 -3.3930851 -23.996463 -2.05354 -1585.1226 0 1582700 -1585.1226 -1585.1226 -0.1909004 -0.54654028 1.42252 -1.4486809 -1585.1226 0 1582800 -1585.1226 -1585.1226 -0.2229283 0.068681892 -0.76380938 0.026342578 -1585.1226 0 1582900 -1585.1226 -1585.1226 0.072637511 0.042602959 -0.085981048 0.26129062 -1585.1226 0 1583000 -1585.1226 -1585.1226 0.00089348758 -0.0072707886 0.012465124 -0.0025138731 -1585.1226 0 1583100 -1585.1226 -1585.1226 -0.00042030851 -0.00051595542 -0.00033462588 -0.00041034422 -1585.1226 0 1583162 -1585.1226 -1585.1226 -1.0856858e-07 3.8149389e-05 -1.6736862e-05 -2.1738233e-05 -1585.1226 0 Loop time of 2.21252 on 1 procs for 709 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 = -1585.12157398 -1585.12264763 -1585.12264763 Force two-norm initial, final = 1.68156 5.51606e-08 Force max component initial, final = 1.60401 4.39693e-08 Final line search alpha, max atom move = 1 4.39693e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6831 | 1.6831 | 1.6831 | 0.0 | 76.07 Neigh | 0.25718 | 0.25718 | 0.25718 | 0.0 | 11.62 Comm | 0.085025 | 0.085025 | 0.085025 | 0.0 | 3.84 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.03 Other | | 0.1863 | | | 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: 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 = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583162 -1585.343 -1585.343 -1019.8558 476.06231 -368.44385 -3167.1858 -1585.343 0 1583200 -1585.3483 -1585.3483 -35.267904 3.9910633 -124.93389 15.139113 -1585.3483 0 1583300 -1585.3486 -1585.3486 -0.50146421 -2.808776 -6.1100681 7.4144515 -1585.3486 0 1583400 -1585.3486 -1585.3486 -0.66709723 14.877366 -19.344587 2.46593 -1585.3486 0 1583500 -1585.3486 -1585.3486 0.4317034 -0.11604561 1.2046919 0.2064639 -1585.3486 0 1583600 -1585.3486 -1585.3486 0.00031399673 0.031438614 0.033232597 -0.063729221 -1585.3486 0 1583700 -1585.3486 -1585.3486 -0.091932602 -0.10182327 -0.092755071 -0.081219467 -1585.3486 0 1583800 -1585.3486 -1585.3486 -0.00032800138 0.00054569055 -0.00080457011 -0.00072512458 -1585.3486 0 1583868 -1585.3486 -1585.3486 7.7427604e-07 1.594842e-06 1.3378201e-07 5.9420416e-07 -1585.3486 0 Loop time of 2.52679 on 1 procs for 706 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 = -1585.34298256 -1585.348649 -1585.348649 Force two-norm initial, final = 3.84092 3.77194e-09 Force max component initial, final = 3.65038 1.83789e-09 Final line search alpha, max atom move = 1 1.83789e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.833 | 1.833 | 1.833 | 0.0 | 72.54 Neigh | 0.33124 | 0.33124 | 0.33124 | 0.0 | 13.11 Comm | 0.13698 | 0.13698 | 0.13698 | 0.0 | 5.42 Output | 0.010674 | 0.010674 | 0.010674 | 0.0 | 0.42 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.03 Other | | 0.2141 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 164 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 : 1583868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583868 -1585.6888 -1585.6888 -1555.3215 610.26959 -551.35292 -4724.881 -1585.6888 0 1583900 -1585.7013 -1585.7013 86.619703 65.1081 191.26922 3.4817846 -1585.7013 0 1584000 -1585.7022 -1585.7022 -21.778041 -3.3732216 -63.753494 1.7925923 -1585.7022 0 1584100 -1585.7023 -1585.7023 -7.3309958 -13.264783 -16.981866 8.2536612 -1585.7023 0 1584200 -1585.7023 -1585.7023 0.14386466 1.2796844 0.18963645 -1.0377269 -1585.7023 0 1584300 -1585.7023 -1585.7023 0.18236625 -0.54804569 0.87847936 0.21666508 -1585.7023 0 1584400 -1585.7023 -1585.7023 -0.074048265 0.087502271 -0.10871065 -0.20093641 -1585.7023 0 1584500 -1585.7023 -1585.7023 -0.15373896 -0.31186509 -0.061189702 -0.088162072 -1585.7023 0 1584501 -1585.7023 -1585.7023 0.21330185 -0.035291348 0.40492194 0.27027497 -1585.7023 0 Loop time of 1.54104 on 1 procs for 633 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 = -1585.68877299 -1585.70227515 -1585.70227515 Force two-norm initial, final = 5.72726 0.000606494 Force max component initial, final = 5.44505 0.000466561 Final line search alpha, max atom move = 1 0.000466561 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98724 | 0.98724 | 0.98724 | 0.0 | 64.06 Neigh | 0.34575 | 0.34575 | 0.34575 | 0.0 | 22.44 Comm | 0.056684 | 0.056684 | 0.056684 | 0.0 | 3.68 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.04 Other | | 0.1505 | | | 9.77 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: 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 = 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 : 1584501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584501 -1586.1575 -1586.1575 -2083.7371 771.17111 -747.43644 -6274.9459 -1586.1575 0 1584600 -1586.1817 -1586.1817 5.9555569 -2.2711092 -4.0266669 24.164447 -1586.1817 0 1584700 -1586.1819 -1586.1819 -24.503387 -41.911431 -8.2846909 -23.31404 -1586.1819 0 1584800 -1586.1819 -1586.1819 -1.4612728 -1.5807813 -0.82921741 -1.9738198 -1586.1819 0 1584900 -1586.1819 -1586.1819 0.17346188 0.083969868 0.11695986 0.31945592 -1586.1819 0 1584991 -1586.1819 -1586.1819 0.065684461 -0.0038320232 0.13151222 0.069373183 -1586.1819 0 Loop time of 1.06871 on 1 procs for 490 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 = -1586.15750728 -1586.18191314 -1586.18191314 Force two-norm initial, final = 7.60458 0.000246582 Force max component initial, final = 7.23002 0.000151494 Final line search alpha, max atom move = 1 0.000151494 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77629 | 0.77629 | 0.77629 | 0.0 | 72.64 Neigh | 0.17723 | 0.17723 | 0.17723 | 0.0 | 16.58 Comm | 0.036281 | 0.036281 | 0.036281 | 0.0 | 3.39 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.05 Other | | 0.07826 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 154 Dangerous builds = 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 : 1584991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584991 -1586.7455 -1586.7455 -2523.8501 961.88486 -903.89697 -7629.5383 -1586.7455 0 1585000 -1586.7731 -1586.7731 -3851.3192 -2811.6985 -1400.9929 -7341.2662 -1586.7731 0 1585100 -1586.7822 -1586.7822 -148.05587 21.797743 -188.93038 -277.03496 -1586.7822 0 1585200 -1586.7825 -1586.7825 0.36315384 -2.3414249 -5.5213499 8.9522363 -1586.7825 0 1585300 -1586.7826 -1586.7826 -1.2285866 0.093962008 0.48406154 -4.2637834 -1586.7826 0 1585400 -1586.7826 -1586.7826 -1.720286 -1.3992824 -5.3354345 1.573859 -1586.7826 0 1585500 -1586.7826 -1586.7826 -0.35693726 -0.30251966 -0.29283282 -0.4754593 -1586.7826 0 1585600 -1586.7826 -1586.7826 -0.033873283 -0.11026359 -0.044214185 0.052857925 -1586.7826 0 1585700 -1586.7826 -1586.7826 -0.0037099837 -0.0026897095 -0.0036025034 -0.0048377382 -1586.7826 0 1585800 -1586.7826 -1586.7826 -1.1451042e-06 -3.8442607e-08 -1.4494586e-06 -1.9474115e-06 -1586.7826 0 1585900 -1586.7826 -1586.7826 1.624988e-08 -2.1480873e-09 2.0879002e-08 3.0018725e-08 -1586.7826 0 1586000 -1586.7826 -1586.7826 4.0163128e-08 9.5166106e-08 -6.6124721e-08 9.1447998e-08 -1586.7826 0 1586037 -1586.7826 -1586.7826 -4.893486e-08 -7.6900506e-08 -4.13681e-08 -2.8535974e-08 -1586.7826 0 Loop time of 2.44863 on 1 procs for 1046 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 = -1586.74548166 -1586.7825535 -1586.7825535 Force two-norm initial, final = 9.25405 1.07282e-10 Force max component initial, final = 8.78855 8.85507e-11 Final line search alpha, max atom move = 1 8.85507e-11 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7683 | 1.7683 | 1.7683 | 0.0 | 72.21 Neigh | 0.3226 | 0.3226 | 0.3226 | 0.0 | 13.17 Comm | 0.088449 | 0.088449 | 0.088449 | 0.0 | 3.61 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 0.05 Other | | 0.2679 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 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 : 1586037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586037 -1587.4397 -1587.4397 -2907.8245 1153.8224 -1071.815 -8805.481 -1587.4397 0 1586100 -1587.4882 -1587.4882 -601.50634 -695.47823 -718.17028 -390.8705 -1587.4882 0 1586200 -1587.4898 -1587.4898 3.3882991 -21.827214 29.140587 2.8515248 -1587.4898 0 1586300 -1587.4899 -1587.4899 -27.765425 -15.980134 -45.120741 -22.195401 -1587.4899 0 1586400 -1587.4899 -1587.4899 0.40622474 -0.18366304 0.44489042 0.95744684 -1587.4899 0 1586500 -1587.4899 -1587.4899 0.023469985 0.19403876 0.020885226 -0.14451404 -1587.4899 0 1586600 -1587.4899 -1587.4899 -0.0016849539 0.082170119 -0.012799175 -0.074425806 -1587.4899 0 1586700 -1587.4899 -1587.4899 -0.00049068116 0.008866121 -0.0089116924 -0.0014264721 -1587.4899 0 1586800 -1587.4899 -1587.4899 -2.7615896e-05 -1.8845992e-05 -3.5797328e-05 -2.8204367e-05 -1587.4899 0 1586892 -1587.4899 -1587.4899 2.3612217e-07 3.6909482e-07 -2.7678271e-07 6.1605439e-07 -1587.4899 0 Loop time of 1.90966 on 1 procs for 855 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 = -1587.43969697 -1587.4898554 -1587.4898554 Force two-norm initial, final = 10.6902 1.13925e-09 Force max component initial, final = 10.14 7.09449e-10 Final line search alpha, max atom move = 1 7.09449e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4036 | 1.4036 | 1.4036 | 0.0 | 73.50 Neigh | 0.26005 | 0.26005 | 0.26005 | 0.0 | 13.62 Comm | 0.062152 | 0.062152 | 0.062152 | 0.0 | 3.25 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.05 Other | | 0.1826 | | | 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: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 182 Dangerous builds = 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 : 1586892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586892 -1588.2133 -1588.2133 -3248.4795 1209.108 -1284.1262 -9670.4202 -1588.2133 0 1586900 -1588.2549 -1588.2549 438.59837 -1862.5026 2276.8663 901.4315 -1588.2549 0 1587000 -1588.2738 -1588.2738 -48.058741 -240.94506 -106.32236 203.0912 -1588.2738 0 1587100 -1588.2741 -1588.2741 -3.6557248 -2.6575315 -0.86002303 -7.44962 -1588.2741 0 1587200 -1588.2741 -1588.2741 -0.80985444 -0.33150591 -0.74887716 -1.3491802 -1588.2741 0 1587300 -1588.2741 -1588.2741 6.9999671 15.978713 -5.6537295 10.674918 -1588.2741 0 1587397 -1588.2741 -1588.2741 -0.039663994 -0.054555965 -0.022343293 -0.042092725 -1588.2741 0 Loop time of 1.3123 on 1 procs for 505 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 = -1588.21331372 -1588.27406962 -1588.27406962 Force two-norm initial, final = 11.741 0.000208175 Force max component initial, final = 11.1322 6.27718e-05 Final line search alpha, max atom move = 1 6.27718e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91038 | 0.91038 | 0.91038 | 0.0 | 69.37 Neigh | 0.24519 | 0.24519 | 0.24519 | 0.0 | 18.68 Comm | 0.044872 | 0.044872 | 0.044872 | 0.0 | 3.42 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.05 Other | | 0.1111 | | | 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: 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 = 200 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 : 1587397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587397 -1589.0166 -1589.0166 -3248.2253 1298.3016 -1398.9644 -9644.013 -1589.0166 0 1587400 -1589.0249 -1589.0249 1208.3151 -6833.8083 1056.5807 9402.1729 -1589.0249 0 1587500 -1589.0785 -1589.0785 68.592972 496.83233 -212.53596 -78.517459 -1589.0785 0 1587600 -1589.0789 -1589.0789 2.6290159 3.6927715 -7.5731504 11.767426 -1589.0789 0 1587700 -1589.0789 -1589.0789 3.5529241 15.738125 -17.648792 12.569439 -1589.0789 0 1587800 -1589.079 -1589.079 -0.5720069 -1.2690443 -0.27220919 -0.17476717 -1589.079 0 1587900 -1589.079 -1589.079 -0.44260039 -0.38074688 -0.075319556 -0.87173474 -1589.079 0 1588000 -1589.079 -1589.079 0.16375801 0.62987247 -0.4302116 0.29161317 -1589.079 0 1588100 -1589.079 -1589.079 0.20886969 0.088120916 0.32846455 0.2100236 -1589.079 0 1588200 -1589.079 -1589.079 -0.00025486348 0.0025585616 0.0034520146 -0.0067751666 -1589.079 0 1588300 -1589.079 -1589.079 -1.122979e-05 -0.00020390263 0.00016627399 3.93927e-06 -1589.079 0 1588400 -1589.079 -1589.079 -1.1851905e-05 2.3214749e-06 -4.25752e-05 4.6980112e-06 -1589.079 0 1588447 -1589.079 -1589.079 -2.2595836e-06 -1.9391928e-06 -8.8757205e-06 4.0361624e-06 -1589.079 0 Loop time of 2.59742 on 1 procs for 1050 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 = -1589.0165878 -1589.07895064 -1589.07895064 Force two-norm initial, final = 11.7536 1.14555e-08 Force max component initial, final = 11.0976 1.02105e-08 Final line search alpha, max atom move = 1 1.02105e-08 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9107 | 1.9107 | 1.9107 | 0.0 | 73.56 Neigh | 0.36027 | 0.36027 | 0.36027 | 0.0 | 13.87 Comm | 0.12055 | 0.12055 | 0.12055 | 0.0 | 4.64 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0011637 | 0.0011637 | 0.0011637 | 0.0 | 0.04 Other | | 0.2045 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1588447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588447 -1589.7592 -1589.7592 -2940.7492 1307.7409 -1427.6254 -8702.3633 -1589.7592 0 1588500 -1589.8087 -1589.8087 81.242726 780.25093 -808.82541 272.30266 -1589.8087 0 1588600 -1589.8107 -1589.8107 -131.31264 -55.47936 -220.50304 -117.95551 -1589.8107 0 1588700 -1589.8107 -1589.8107 -10.105984 -4.1318106 -14.309756 -11.876387 -1589.8107 0 1588800 -1589.8107 -1589.8107 -0.35630147 -11.415735 9.5591018 0.78772852 -1589.8107 0 1588900 -1589.8107 -1589.8107 0.0082127702 -0.41539643 -0.29939239 0.73942714 -1589.8107 0 1589000 -1589.8107 -1589.8107 0.018927026 0.043109039 0.017844413 -0.0041723723 -1589.8107 0 1589100 -1589.8107 -1589.8107 0.0071416277 -0.0069759399 0.021301668 0.0070991552 -1589.8107 0 1589200 -1589.8107 -1589.8107 -3.810378e-05 -2.6128288e-05 -2.9880247e-05 -5.8302805e-05 -1589.8107 0 1589300 -1589.8107 -1589.8107 -9.2625438e-08 2.0540358e-08 -1.1500444e-07 -1.8341223e-07 -1589.8107 0 1589315 -1589.8107 -1589.8107 1.3703346e-08 -2.7558662e-08 7.1952391e-08 -3.2836908e-09 -1589.8107 0 Loop time of 2.14103 on 1 procs for 868 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 = -1589.75919703 -1589.81069695 -1589.81069695 Force two-norm initial, final = 10.6596 1.05751e-10 Force max component initial, final = 10.0103 8.27466e-11 Final line search alpha, max atom move = 1 8.27466e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3847 | 1.3847 | 1.3847 | 0.0 | 64.67 Neigh | 0.42314 | 0.42314 | 0.42314 | 0.0 | 19.76 Comm | 0.14043 | 0.14043 | 0.14043 | 0.0 | 6.56 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.05 Other | | 0.1916 | | | 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: 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 = 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 : 1589315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589315 -1590.3141 -1590.3141 -2181.1855 1205.8723 -1369.124 -6380.3047 -1590.3141 0 1589400 -1590.341 -1590.341 -54.069757 -130.66347 -21.832396 -9.7134065 -1590.341 0 1589500 -1590.3416 -1590.3416 -37.01398 -37.021835 -24.756658 -49.263446 -1590.3416 0 1589600 -1590.3416 -1590.3416 -0.29577426 2.7250326 -3.1666553 -0.44570008 -1590.3416 0 1589700 -1590.3416 -1590.3416 0.074793917 0.34990428 -0.042396066 -0.083126465 -1590.3416 0 1589800 -1590.3416 -1590.3416 0.0085738307 0.012520726 0.0042521132 0.0089486533 -1590.3416 0 1589900 -1590.3416 -1590.3416 0.0001108991 0.0001720279 7.1441796e-05 8.9227589e-05 -1590.3416 0 1589913 -1590.3416 -1590.3416 -0.00012606606 -0.00019837443 -6.4516139e-05 -0.00011530761 -1590.3416 0 Loop time of 1.91054 on 1 procs for 598 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 = -1590.31414543 -1590.34159633 -1590.34159633 Force two-norm initial, final = 7.92804 2.88672e-07 Force max component initial, final = 7.33681 2.28026e-07 Final line search alpha, max atom move = 1 2.28026e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3529 | 1.3529 | 1.3529 | 0.0 | 70.81 Neigh | 0.33878 | 0.33878 | 0.33878 | 0.0 | 17.73 Comm | 0.054286 | 0.054286 | 0.054286 | 0.0 | 2.84 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.03 Other | | 0.1639 | | | 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: 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 = 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 : 1589913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589913 -1590.5327 -1590.5327 -785.49445 1114.0281 -1078.7515 -2391.76 -1590.5327 0 1590000 -1590.5366 -1590.5366 25.14102 -11.820687 49.666551 37.577195 -1590.5366 0 1590100 -1590.5367 -1590.5367 -16.172869 -29.679244 -4.4632168 -14.376147 -1590.5367 0 1590200 -1590.5367 -1590.5367 -3.244913 0.02362839 6.4644557 -16.222823 -1590.5367 0 1590300 -1590.5367 -1590.5367 -0.052824175 0.057963084 -0.17057475 -0.04586086 -1590.5367 0 1590400 -1590.5367 -1590.5367 0.15110232 0.19484576 0.22988367 0.028577523 -1590.5367 0 1590500 -1590.5367 -1590.5367 0.061537575 -0.043004948 -0.066070382 0.29368806 -1590.5367 0 1590600 -1590.5367 -1590.5367 0.089833698 0.14135281 0.14107309 -0.012924807 -1590.5367 0 1590641 -1590.5367 -1590.5367 -0.001852989 0.0090983773 0.0011566464 -0.015813991 -1590.5367 0 Loop time of 1.27345 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.5327494 -1590.53672513 -1590.53672513 Force two-norm initial, final = 3.38011 4.84531e-05 Force max component initial, final = 2.74969 1.81811e-05 Final line search alpha, max atom move = 1 1.81811e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94457 | 0.94457 | 0.94457 | 0.0 | 74.17 Neigh | 0.16289 | 0.16289 | 0.16289 | 0.0 | 12.79 Comm | 0.048932 | 0.048932 | 0.048932 | 0.0 | 3.84 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.06 Other | | 0.1161 | | | 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: 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 = 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 : 1590641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590641 -1590.3157 -1590.3157 960.58331 815.01595 -605.79267 2672.5267 -1590.3157 0 1590700 -1590.32 -1590.32 12.788857 11.869003 41.182756 -14.685189 -1590.32 0 1590800 -1590.3201 -1590.3201 -29.641703 -33.173707 -52.557218 -3.1941838 -1590.3201 0 1590900 -1590.3201 -1590.3201 -6.7050997 -10.460237 -10.54767 0.89260875 -1590.3201 0 1591000 -1590.3201 -1590.3201 0.53530771 0.48930476 0.51257753 0.60404084 -1590.3201 0 1591100 -1590.3201 -1590.3201 -0.30159367 -0.30217599 -0.50698455 -0.095620484 -1590.3201 0 1591132 -1590.3201 -1590.3201 0.32512705 -0.089263453 0.21024012 0.85440448 -1590.3201 0 Loop time of 0.873249 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.31565727 -1590.32010481 -1590.32010481 Force two-norm initial, final = 3.40993 0.00105566 Force max component initial, final = 3.07223 0.000982168 Final line search alpha, max atom move = 1 0.000982168 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63185 | 0.63185 | 0.63185 | 0.0 | 72.36 Neigh | 0.12886 | 0.12886 | 0.12886 | 0.0 | 14.76 Comm | 0.034262 | 0.034262 | 0.034262 | 0.0 | 3.92 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.06 Other | | 0.07764 | | | 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: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 120 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591132 -1589.6859 -1589.6859 2717.7534 434.02576 -113.96318 7833.1976 -1589.6859 0 1591200 -1589.7209 -1589.7209 114.05007 127.89523 111.18385 103.07114 -1589.7209 0 1591300 -1589.722 -1589.722 -22.927022 6.0783066 -51.560155 -23.299217 -1589.722 0 1591400 -1589.722 -1589.722 -5.1503335 -2.0739566 -17.379007 4.0019633 -1589.722 0 1591500 -1589.722 -1589.722 1.2000325 1.2723715 1.1266866 1.2010393 -1589.722 0 1591600 -1589.722 -1589.722 -0.71256868 -1.4387488 -0.67993841 -0.019018839 -1589.722 0 1591700 -1589.722 -1589.722 -0.21183964 -0.028507347 -0.42352971 -0.18348185 -1589.722 0 1591800 -1589.722 -1589.722 -0.35816867 -0.33871648 -0.63550583 -0.1002837 -1589.722 0 1591900 -1589.722 -1589.722 -0.016235338 0.023826996 0.076449435 -0.14898245 -1589.722 0 1592000 -1589.722 -1589.722 -0.02119621 -0.01941814 -0.019524253 -0.024646237 -1589.722 0 1592100 -1589.722 -1589.722 -0.0007192896 -0.00027331516 -0.00033692665 -0.001547627 -1589.722 0 1592200 -1589.722 -1589.722 0.00099986544 0.00098667702 0.0010264794 0.00098643995 -1589.722 0 1592273 -1589.722 -1589.722 -9.3252854e-07 1.6157086e-06 -1.6338665e-06 -2.7794277e-06 -1589.722 0 Loop time of 2.13299 on 1 procs for 1141 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 = -1589.68593351 -1589.72201512 -1589.72201512 Force two-norm initial, final = 9.40411 4.17602e-09 Force max component initial, final = 9.00556 3.19522e-09 Final line search alpha, max atom move = 1 3.19522e-09 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5525 | 1.5525 | 1.5525 | 0.0 | 72.79 Neigh | 0.30771 | 0.30771 | 0.30771 | 0.0 | 14.43 Comm | 0.076106 | 0.076106 | 0.076106 | 0.0 | 3.57 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 0.05 Other | | 0.1952 | | | 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: 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 = 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 : 1592273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592273 -1588.7847 -1588.7847 4050.1364 -29.190928 325.7049 11853.895 -1588.7847 0 1592300 -1588.8562 -1588.8562 38.772618 6.3225883 -112.89412 222.88939 -1588.8562 0 1592400 -1588.8624 -1588.8624 -23.893317 -28.540392 -47.040132 3.9005735 -1588.8624 0 1592500 -1588.8627 -1588.8627 13.287912 17.841007 6.2072351 15.815493 -1588.8627 0 1592600 -1588.8627 -1588.8627 -6.1439587 -8.3904089 5.4502348 -15.491702 -1588.8627 0 1592700 -1588.8627 -1588.8627 1.0632485 5.816945 1.9952038 -4.6224033 -1588.8627 0 1592800 -1588.8627 -1588.8627 1.1011222 -1.3587375 -0.69597228 5.3580764 -1588.8627 0 1592900 -1588.8627 -1588.8627 -0.014332982 -0.091712991 -0.027646071 0.076360115 -1588.8627 0 1593000 -1588.8627 -1588.8627 0.001057808 0.0004882765 0.0015908412 0.0010943063 -1588.8627 0 1593100 -1588.8627 -1588.8627 -2.6878099e-07 -9.4565174e-06 9.3271184e-06 -6.7694396e-07 -1588.8627 0 1593200 -1588.8627 -1588.8627 -7.0557552e-08 -3.9397025e-08 -1.3665221e-07 -3.5623422e-08 -1588.8627 0 1593205 -1588.8627 -1588.8627 9.0418802e-10 2.266393e-08 7.5181656e-09 -2.7469532e-08 -1588.8627 0 Loop time of 1.74394 on 1 procs for 932 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 = -1588.78473512 -1588.86266897 -1588.86266897 Force two-norm initial, final = 14.2038 1.227e-10 Force max component initial, final = 13.6315 3.15866e-11 Final line search alpha, max atom move = 1 3.15866e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2175 | 1.2175 | 1.2175 | 0.0 | 69.82 Neigh | 0.30504 | 0.30504 | 0.30504 | 0.0 | 17.49 Comm | 0.068322 | 0.068322 | 0.068322 | 0.0 | 3.92 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.06 Other | | 0.1517 | | | 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: 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 = 273 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593205 -1587.7787 -1587.7787 4673.8722 -464.44828 561.8976 13924.167 -1587.7787 0 1593300 -1587.8826 -1587.8826 -251.31214 -288.88326 711.13602 -1176.1892 -1587.8826 0 1593400 -1587.8832 -1587.8832 -19.745188 -37.652738 2.8792986 -24.462126 -1587.8832 0 1593500 -1587.8832 -1587.8832 -0.65627425 -1.6555959 -2.1455298 1.832303 -1587.8832 0 1593600 -1587.8832 -1587.8832 -7.9943977 -17.317491 1.8961021 -8.5618047 -1587.8832 0 1593700 -1587.8832 -1587.8832 -0.062311685 -0.035106626 -0.095300088 -0.05652834 -1587.8832 0 1593800 -1587.8832 -1587.8832 -0.00040290995 -5.6122275e-05 -0.0037035312 0.0025509236 -1587.8832 0 1593900 -1587.8832 -1587.8832 -8.7110768e-05 7.0133963e-06 -0.0002289409 -3.9404804e-05 -1587.8832 0 1593906 -1587.8832 -1587.8832 -1.2994796e-05 -2.8665277e-06 -1.292243e-05 -2.319543e-05 -1587.8832 0 Loop time of 1.21807 on 1 procs for 701 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 = -1587.77872886 -1587.88320063 -1587.88320063 Force two-norm initial, final = 16.6991 3.37703e-08 Force max component initial, final = 16.0185 2.66823e-08 Final line search alpha, max atom move = 1 2.66823e-08 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87677 | 0.87677 | 0.87677 | 0.0 | 71.98 Neigh | 0.18604 | 0.18604 | 0.18604 | 0.0 | 15.27 Comm | 0.048172 | 0.048172 | 0.048172 | 0.0 | 3.95 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.05 Other | | 0.1063 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 187 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 : 1593906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593906 -1586.7852 -1586.7852 4806.8259 -707.40184 672.40992 14455.47 -1586.7852 0 1594000 -1586.893 -1586.893 28.508193 40.411475 45.398148 -0.2850443 -1586.893 0 1594100 -1586.8949 -1586.8949 -2.7061769 -4.2188198 -4.3057113 0.40600049 -1586.8949 0 1594200 -1586.8949 -1586.8949 -2.9418382 -10.107956 -1.9750066 3.2574476 -1586.8949 0 1594300 -1586.8949 -1586.8949 -37.899788 -48.686636 -45.569094 -19.443634 -1586.8949 0 1594400 -1586.8949 -1586.8949 -0.42899615 -0.41650274 0.47242041 -1.3429061 -1586.8949 0 1594500 -1586.8949 -1586.8949 -0.45550478 -1.1327678 -0.65926635 0.42551984 -1586.8949 0 1594600 -1586.8949 -1586.8949 -0.34308276 0.29157471 -0.47313346 -0.84768952 -1586.8949 0 1594700 -1586.8949 -1586.8949 0.26962034 0.59549548 0.18249364 0.030871898 -1586.8949 0 1594800 -1586.8949 -1586.8949 0.022387354 0.034649706 0.038878025 -0.00636567 -1586.8949 0 1594900 -1586.8949 -1586.8949 0.026116343 0.095069186 -0.034564346 0.017844189 -1586.8949 0 1595000 -1586.8949 -1586.8949 -0.001717355 -0.0025402553 -0.0012842714 -0.0013275385 -1586.8949 0 1595100 -1586.8949 -1586.8949 -1.9027679e-05 6.3600605e-05 -3.2723763e-06 -0.00011741127 -1586.8949 0 1595200 -1586.8949 -1586.8949 -2.355478e-08 -5.0065659e-09 -3.4983596e-08 -3.0674178e-08 -1586.8949 0 1595203 -1586.8949 -1586.8949 5.7333965e-08 4.2170493e-07 6.0624435e-08 -3.1032748e-07 -1586.8949 0 Loop time of 2.18965 on 1 procs for 1297 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 = -1586.78517296 -1586.89491362 -1586.89491362 Force two-norm initial, final = 17.3401 7.07079e-10 Force max component initial, final = 16.6373 4.85647e-10 Final line search alpha, max atom move = 1 4.85647e-10 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.677 | 1.677 | 1.677 | 0.0 | 76.59 Neigh | 0.22368 | 0.22368 | 0.22368 | 0.0 | 10.22 Comm | 0.082962 | 0.082962 | 0.082962 | 0.0 | 3.79 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.01 Modify | 0.0013168 | 0.0013168 | 0.0013168 | 0.0 | 0.06 Other | | 0.2044 | | | 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: 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 = 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 : 1595203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595203 -1585.8706 -1585.8706 4502.6799 -944.32918 670.81678 13781.552 -1585.8706 0 1595300 -1585.969 -1585.969 -290.41525 -231.55451 -59.102793 -580.58844 -1585.969 0 1595400 -1585.9696 -1585.9696 -2.9536324 -2.5529554 -7.127546 0.8196043 -1585.9696 0 1595500 -1585.9696 -1585.9696 -3.8105459 -5.9667911 1.8234327 -7.2882793 -1585.9696 0 1595600 -1585.9696 -1585.9696 -3.0079017 -3.7058432 -2.6500571 -2.6678048 -1585.9696 0 1595700 -1585.9696 -1585.9696 -1.0752458 0.18587595 -0.89695881 -2.5146545 -1585.9696 0 1595800 -1585.9696 -1585.9696 -0.12204541 -0.010537865 -0.11259969 -0.24299867 -1585.9696 0 1595864 -1585.9696 -1585.9696 -0.10889358 -0.11785213 -0.070763013 -0.13806561 -1585.9696 0 Loop time of 1.4681 on 1 procs for 661 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 = -1585.87063351 -1585.96963975 -1585.96963975 Force two-norm initial, final = 16.5439 0.00024688 Force max component initial, final = 15.8693 0.000158975 Final line search alpha, max atom move = 1 0.000158975 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94068 | 0.94068 | 0.94068 | 0.0 | 64.07 Neigh | 0.33312 | 0.33312 | 0.33312 | 0.0 | 22.69 Comm | 0.066642 | 0.066642 | 0.066642 | 0.0 | 4.54 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.05 Other | | 0.1268 | | | 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: 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 = 263 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 : 1595864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595864 -1585.0681 -1585.0681 4056.5265 -941.33432 627.23108 12483.683 -1585.0681 0 1595900 -1585.1445 -1585.1445 -112.7238 -120.89253 -112.3799 -104.89897 -1585.1445 0 1596000 -1585.1483 -1585.1483 13.759914 16.786416 16.413803 8.0795229 -1585.1483 0 1596100 -1585.1484 -1585.1484 -5.3259017 -14.524506 -4.1746997 2.7215003 -1585.1484 0 1596200 -1585.1484 -1585.1484 -3.3790905 -5.8840536 -1.6259513 -2.6272666 -1585.1484 0 1596300 -1585.1484 -1585.1484 -0.88458617 0.71598161 -3.4104533 0.04071318 -1585.1484 0 1596400 -1585.1484 -1585.1484 -0.3955488 0.14703859 -0.96014066 -0.37354431 -1585.1484 0 1596500 -1585.1484 -1585.1484 -0.22780812 -0.31414394 -0.28468181 -0.084598596 -1585.1484 0 1596600 -1585.1484 -1585.1484 0.075777495 0.10937125 0.086656038 0.031305197 -1585.1484 0 1596700 -1585.1484 -1585.1484 -0.0032467906 0.013929388 0.0049235475 -0.028593307 -1585.1484 0 1596800 -1585.1484 -1585.1484 0.011937287 0.0030996043 0.014976591 0.017735665 -1585.1484 0 1596900 -1585.1484 -1585.1484 0.00015270021 0.0012753118 -0.00074317356 -7.4037645e-05 -1585.1484 0 1597000 -1585.1484 -1585.1484 -9.5358002e-06 -1.0036988e-05 -8.3058296e-06 -1.0264583e-05 -1585.1484 0 1597032 -1585.1484 -1585.1484 1.7392284e-07 -1.6647441e-07 1.1846361e-06 -4.9639313e-07 -1585.1484 0 Loop time of 1.95607 on 1 procs for 1168 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 = -1585.06806644 -1585.14842674 -1585.14842674 Force two-norm initial, final = 14.983 1.50815e-09 Force max component initial, final = 14.3817 1.36527e-09 Final line search alpha, max atom move = 1 1.36527e-09 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4981 | 1.4981 | 1.4981 | 0.0 | 76.59 Neigh | 0.19794 | 0.19794 | 0.19794 | 0.0 | 10.12 Comm | 0.074456 | 0.074456 | 0.074456 | 0.0 | 3.81 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.02 Modify | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 0.06 Other | | 0.184 | | | 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: 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 = 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 : 1597032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597032 -1584.3882 -1584.3882 3498.9441 -908.45629 592.97203 10812.316 -1584.3882 0 1597100 -1584.4472 -1584.4472 -94.283289 -86.570894 -169.99293 -26.286041 -1584.4472 0 1597200 -1584.4481 -1584.4481 -17.68647 -162.31087 117.54099 -8.2895284 -1584.4481 0 1597300 -1584.4483 -1584.4483 8.7753625 11.549143 2.987975 11.78897 -1584.4483 0 1597400 -1584.4483 -1584.4483 -4.3676909 -4.7702683 -4.0227592 -4.3100452 -1584.4483 0 1597500 -1584.4483 -1584.4483 -0.77860418 3.8536337 -4.1881922 -2.0012541 -1584.4483 0 1597600 -1584.4483 -1584.4483 -0.42664643 0.073696556 -1.1622416 -0.1913943 -1584.4483 0 1597700 -1584.4483 -1584.4483 0.029372929 -0.22842095 0.059165998 0.25737374 -1584.4483 0 1597800 -1584.4483 -1584.4483 0.25704534 0.28780199 0.18407381 0.29926021 -1584.4483 0 1597900 -1584.4483 -1584.4483 0.0088682893 0.032908878 -0.034830006 0.028525996 -1584.4483 0 1598000 -1584.4483 -1584.4483 0.020353976 0.015728448 0.025868658 0.019464821 -1584.4483 0 1598100 -1584.4483 -1584.4483 0.0067450914 0.0038268765 0.0074747366 0.008933661 -1584.4483 0 1598200 -1584.4483 -1584.4483 2.5391701e-05 3.584575e-05 -1.2523891e-05 5.2853245e-05 -1584.4483 0 1598300 -1584.4483 -1584.4483 1.1069418e-07 3.3550177e-07 2.5214617e-07 -2.5556539e-07 -1584.4483 0 1598307 -1584.4483 -1584.4483 6.8868987e-07 2.0728085e-07 5.852038e-07 1.273585e-06 -1584.4483 0 Loop time of 2.17606 on 1 procs for 1275 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 = -1584.388158 -1584.44829052 -1584.44829052 Force two-norm initial, final = 12.9796 1.64025e-09 Force max component initial, final = 12.4617 1.46785e-09 Final line search alpha, max atom move = 1 1.46785e-09 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6411 | 1.6411 | 1.6411 | 0.0 | 75.42 Neigh | 0.25031 | 0.25031 | 0.25031 | 0.0 | 11.50 Comm | 0.086263 | 0.086263 | 0.086263 | 0.0 | 3.96 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.02 Modify | 0.0013874 | 0.0013874 | 0.0013874 | 0.0 | 0.06 Other | | 0.1967 | | | 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 233 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598307 -1583.8331 -1583.8331 2826.5277 -818.09383 450.28293 8847.3939 -1583.8331 0 1598400 -1583.8732 -1583.8732 -1461.3736 -1651.2136 -1963.3601 -769.54711 -1583.8732 0 1598500 -1583.8742 -1583.8742 13.457006 0.81080003 23.917301 15.642917 -1583.8742 0 1598600 -1583.8742 -1583.8742 2.0810983 -2.1772486 8.8242856 -0.40374201 -1583.8742 0 1598700 -1583.8742 -1583.8742 3.1181527 -0.271831 6.5972127 3.0290764 -1583.8742 0 1598800 -1583.8742 -1583.8742 0.089451957 0.89606281 0.30663622 -0.93434316 -1583.8742 0 1598900 -1583.8742 -1583.8742 0.097760039 0.13592589 0.089254372 0.068099857 -1583.8742 0 1599000 -1583.8742 -1583.8742 0.026872351 0.046772388 0.11281706 -0.0789724 -1583.8742 0 1599040 -1583.8742 -1583.8742 0.00034191128 -0.0017550949 0.0025542191 0.00022660966 -1583.8742 0 Loop time of 1.35023 on 1 procs for 733 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 = -1583.83313808 -1583.87417532 -1583.87417532 Force two-norm initial, final = 10.6281 9.39783e-06 Force max component initial, final = 10.201 2.94586e-06 Final line search alpha, max atom move = 1 2.94586e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93801 | 0.93801 | 0.93801 | 0.0 | 69.47 Neigh | 0.23231 | 0.23231 | 0.23231 | 0.0 | 17.21 Comm | 0.05639 | 0.05639 | 0.05639 | 0.0 | 4.18 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.06 Other | | 0.1226 | | | 9.08 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: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 210 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 : 1599040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599040 -1583.3999 -1583.3999 2210.5684 -649.34885 355.07507 6925.9788 -1583.3999 0 1599100 -1583.4241 -1583.4241 -227.38475 -152.32205 -492.9151 -36.917097 -1583.4241 0 1599200 -1583.4253 -1583.4253 96.263703 121.42113 245.71214 -78.34216 -1583.4253 0 1599300 -1583.4253 -1583.4253 -26.705287 -19.49309 -66.378108 5.7553381 -1583.4253 0 1599400 -1583.4253 -1583.4253 1.005656 -3.8402752 2.2479768 4.6092664 -1583.4253 0 1599500 -1583.4253 -1583.4253 0.066378531 -0.16940227 0.31839097 0.0501469 -1583.4253 0 1599600 -1583.4253 -1583.4253 -0.0026378034 0.032236451 -0.017518576 -0.022631284 -1583.4253 0 1599700 -1583.4253 -1583.4253 -0.00027234613 -0.00048759849 0.00010692158 -0.00043636148 -1583.4253 0 1599800 -1583.4253 -1583.4253 6.0820461e-08 -2.3388392e-06 3.7708879e-06 -1.2495873e-06 -1583.4253 0 1599812 -1583.4253 -1583.4253 9.1289251e-08 3.1240914e-07 3.1119662e-07 -3.4973801e-07 -1583.4253 0 Loop time of 1.33902 on 1 procs for 772 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 = -1583.39989377 -1583.42532627 -1583.42532627 Force two-norm initial, final = 8.31907 1.32561e-09 Force max component initial, final = 7.98821 4.03377e-10 Final line search alpha, max atom move = 1 4.03377e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97693 | 0.97693 | 0.97693 | 0.0 | 72.96 Neigh | 0.18956 | 0.18956 | 0.18956 | 0.0 | 14.16 Comm | 0.052187 | 0.052187 | 0.052187 | 0.0 | 3.90 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.06 Other | | 0.1193 | | | 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: 59412 ave 59412 max 59412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59412 Ave neighs/atom = 512.172 Neighbor list builds = 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 : 1599812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599812 -1583.0863 -1583.0863 1551.5759 -572.38325 232.68557 4994.4252 -1583.0863 0 1599900 -1583.0995 -1583.0995 12.024128 -2.7266812 28.244102 10.554964 -1583.0995 0 1600000 -1583.0998 -1583.0998 -9.0806512 -3.6276051 -14.023707 -9.5906412 -1583.0998 0 1600100 -1583.0998 -1583.0998 6.1535917 0.76132415 12.587943 5.1115075 -1583.0998 0 1600200 -1583.0998 -1583.0998 3.8015403 8.8602352 1.9401774 0.60420838 -1583.0998 0 1600300 -1583.0998 -1583.0998 -0.027972774 -0.1389067 0.12423595 -0.069247575 -1583.0998 0 1600400 -1583.0998 -1583.0998 -0.0085491569 -0.016143417 -0.010657764 0.0011537106 -1583.0998 0 1600500 -1583.0998 -1583.0998 -0.00050924203 -0.0012397078 -2.3662891e-05 -0.0002643554 -1583.0998 0 1600529 -1583.0998 -1583.0998 3.6455582e-05 3.4960617e-05 3.7876879e-05 3.652925e-05 -1583.0998 0 Loop time of 1.23074 on 1 procs for 717 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 = -1583.08631392 -1583.09975824 -1583.09975824 Force two-norm initial, final = 6.00962 9.43291e-08 Force max component initial, final = 5.76192 4.37049e-08 Final line search alpha, max atom move = 1 4.37049e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90774 | 0.90774 | 0.90774 | 0.0 | 73.76 Neigh | 0.1609 | 0.1609 | 0.1609 | 0.0 | 13.07 Comm | 0.048803 | 0.048803 | 0.048803 | 0.0 | 3.97 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.06 Other | | 0.1123 | | | 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 1600529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600529 -1582.8893 -1582.8893 1012.7934 -329.47097 179.78281 3188.0685 -1582.8893 0 1600600 -1582.8945 -1582.8945 20.707615 111.2409 76.940053 -126.05811 -1582.8945 0 1600700 -1582.8947 -1582.8947 -10.732296 -30.868608 25.123045 -26.451325 -1582.8947 0 1600800 -1582.8947 -1582.8947 -0.54417441 -0.37646085 -0.35896632 -0.89709606 -1582.8947 0 1600900 -1582.8947 -1582.8947 9.3883697 12.791884 2.5403743 12.83285 -1582.8947 0 1601000 -1582.8947 -1582.8947 0.17627724 0.42233442 -0.5273205 0.6338178 -1582.8947 0 1601100 -1582.8947 -1582.8947 0.0029568597 0.0053649103 0.0011639512 0.0023417175 -1582.8947 0 1601200 -1582.8947 -1582.8947 0.00016463837 9.5186032e-05 -8.2584217e-05 0.0004813133 -1582.8947 0 1601300 -1582.8947 -1582.8947 1.6213256e-06 3.11743e-06 1.1151057e-06 6.3144127e-07 -1582.8947 0 1601317 -1582.8947 -1582.8947 9.5529004e-08 6.1335631e-08 8.3669177e-08 1.4158221e-07 -1582.8947 0 Loop time of 1.34043 on 1 procs for 788 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1582.88925931 -1582.89469759 -1582.89469759 Force two-norm initial, final = 3.82907 2.31766e-10 Force max component initial, final = 3.67868 1.6337e-10 Final line search alpha, max atom move = 1 1.6337e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97925 | 0.97925 | 0.97925 | 0.0 | 73.06 Neigh | 0.186 | 0.186 | 0.186 | 0.0 | 13.88 Comm | 0.05269 | 0.05269 | 0.05269 | 0.0 | 3.93 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.06 Other | | 0.1214 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 1601317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601317 -1582.8073 -1582.8073 447.73161 -60.3511 70.277911 1333.268 -1582.8073 0 1601400 -1582.8083 -1582.8083 -81.651873 -47.798157 -118.96385 -78.193614 -1582.8083 0 1601500 -1582.8083 -1582.8083 -0.45366626 -1.5455655 -0.74290231 0.92746908 -1582.8083 0 1601600 -1582.8083 -1582.8083 5.0976014 7.3321732 4.4460533 3.5145776 -1582.8083 0 1601700 -1582.8083 -1582.8083 -0.064367617 -0.1310064 -0.0046128215 -0.057483632 -1582.8083 0 1601800 -1582.8083 -1582.8083 -0.0029675143 -0.11798241 0.0087119406 0.10036792 -1582.8083 0 1601840 -1582.8083 -1582.8083 -0.00044970291 -0.014554821 0.01236269 0.00084302217 -1582.8083 0 Loop time of 0.887934 on 1 procs for 523 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 = -1582.80734495 -1582.80832233 -1582.80832233 Force two-norm initial, final = 1.59522 2.63066e-05 Force max component initial, final = 1.53864 1.67977e-05 Final line search alpha, max atom move = 1 1.67977e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65662 | 0.65662 | 0.65662 | 0.0 | 73.95 Neigh | 0.11259 | 0.11259 | 0.11259 | 0.0 | 12.68 Comm | 0.038119 | 0.038119 | 0.038119 | 0.0 | 4.29 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.06 Other | | 0.07998 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 1601840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601840 -1582.8394 -1582.8394 -166.82087 28.227308 -34.10196 -494.58794 -1582.8394 0 1601900 -1582.8395 -1582.8395 8.8538208 6.4766128 6.2494186 13.835431 -1582.8395 0 1602000 -1582.8395 -1582.8395 0.1067162 -0.34028358 0.16728802 0.49314418 -1582.8395 0 1602100 -1582.8395 -1582.8395 0.056368226 0.056051969 0.43593338 -0.32288067 -1582.8395 0 1602200 -1582.8395 -1582.8395 1.8440298 1.3902586 2.939936 1.2018948 -1582.8395 0 1602300 -1582.8395 -1582.8395 -0.060272558 -0.056988629 -0.066363927 -0.057465117 -1582.8395 0 1602400 -1582.8395 -1582.8395 -0.00029867273 -0.00060707233 -0.00077753988 0.00048859403 -1582.8395 0 1602500 -1582.8395 -1582.8395 -0.00010119427 -0.0001157259 -0.0002113967 2.3539798e-05 -1582.8395 0 1602600 -1582.8395 -1582.8395 6.2945798e-07 9.4178439e-07 2.7365943e-07 6.7293012e-07 -1582.8395 0 1602610 -1582.8395 -1582.8395 -1.0894947e-07 -8.6326234e-08 -8.6683026e-08 -1.5383914e-07 -1582.8395 0 Loop time of 1.73999 on 1 procs for 770 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 = -1582.8393647 -1582.83948883 -1582.83948883 Force two-norm initial, final = 0.590225 2.74361e-10 Force max component initial, final = 0.570803 1.77545e-10 Final line search alpha, max atom move = 1 1.77545e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3612 | 1.3612 | 1.3612 | 0.0 | 78.23 Neigh | 0.13736 | 0.13736 | 0.13736 | 0.0 | 7.89 Comm | 0.055615 | 0.055615 | 0.055615 | 0.0 | 3.20 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.02 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.05 Other | | 0.1847 | | | 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: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602610 -1582.9861 -1582.9861 -667.7673 251.12221 -84.512453 -2169.9117 -1582.9861 0 1602700 -1582.9888 -1582.9888 -3.038864 8.0389158 1.6266745 -18.782182 -1582.9888 0 1602800 -1582.9888 -1582.9888 0.88258868 -1.4609593 -3.6483994 7.7571247 -1582.9888 0 1602900 -1582.9888 -1582.9888 0.078080887 -1.6208484 0.53543805 1.319653 -1582.9888 0 1603000 -1582.9888 -1582.9888 0.012044025 -0.30076784 0.43674059 -0.099840669 -1582.9888 0 1603100 -1582.9888 -1582.9888 0.052536236 0.12544065 -0.050697333 0.082865388 -1582.9888 0 1603200 -1582.9888 -1582.9888 0.05666301 0.01188047 0.0073645893 0.15074397 -1582.9888 0 1603300 -1582.9888 -1582.9888 0.026469946 0.020453096 0.037197901 0.021758841 -1582.9888 0 1603400 -1582.9888 -1582.9888 -0.00013188209 -0.055450908 0.037956473 0.017098789 -1582.9888 0 1603500 -1582.9888 -1582.9888 1.1466939e-05 -3.463928e-06 2.9652704e-05 8.21204e-06 -1582.9888 0 1603532 -1582.9888 -1582.9888 -7.5050829e-07 5.1074335e-06 -1.2731238e-05 5.3722798e-06 -1582.9888 0 Loop time of 1.58449 on 1 procs for 922 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 = -1582.98612345 -1582.98884375 -1582.98884375 Force two-norm initial, final = 2.61015 1.80284e-08 Force max component initial, final = 2.50424 1.46916e-08 Final line search alpha, max atom move = 1 1.46916e-08 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2352 | 1.2352 | 1.2352 | 0.0 | 77.96 Neigh | 0.14433 | 0.14433 | 0.14433 | 0.0 | 9.11 Comm | 0.058307 | 0.058307 | 0.058307 | 0.0 | 3.68 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.06 Other | | 0.1455 | | | 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: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 Neighbor list builds = 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 : 1603532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603532 -1583.2482 -1583.2482 -1211.6986 420.52754 -192.13048 -3863.4927 -1583.2482 0 1603600 -1583.2567 -1583.2567 39.371871 -16.810796 178.91904 -43.992629 -1583.2567 0 1603700 -1583.2569 -1583.2569 -3.1042422 -17.186396 -7.1692671 15.042936 -1583.2569 0 1603800 -1583.2569 -1583.2569 0.00048654136 0.96096891 -0.20455815 -0.75495113 -1583.2569 0 1603856 -1583.2569 -1583.2569 0.18482322 0.0089034228 0.32987829 0.21568795 -1583.2569 0 Loop time of 0.765093 on 1 procs for 324 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 = -1583.24818796 -1583.25693615 -1583.25693615 Force two-norm initial, final = 4.64504 0.000686082 Force max component initial, final = 4.45837 0.000380616 Final line search alpha, max atom move = 1 0.000380616 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51544 | 0.51544 | 0.51544 | 0.0 | 67.37 Neigh | 0.17029 | 0.17029 | 0.17029 | 0.0 | 22.26 Comm | 0.027491 | 0.027491 | 0.027491 | 0.0 | 3.59 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.04 Other | | 0.05146 | | | 6.73 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: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 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 : 1603856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603856 -1583.6284 -1583.6284 -1746.3444 525.21939 -264.59978 -5499.6528 -1583.6284 0 1603900 -1583.6456 -1583.6456 -107.37438 -124.69172 -86.885742 -110.5457 -1583.6456 0 1604000 -1583.6465 -1583.6465 35.291098 5.0776798 56.451902 44.343713 -1583.6465 0 1604100 -1583.6465 -1583.6465 0.0022248097 -3.4197476 -1.3238433 4.7502653 -1583.6465 0 1604200 -1583.6465 -1583.6465 -0.54919802 0.48245736 -2.2631062 0.13305475 -1583.6465 0 1604300 -1583.6465 -1583.6465 0.10090447 0.1692405 -0.27126106 0.40473397 -1583.6465 0 1604400 -1583.6465 -1583.6465 -0.020092682 0.011931321 -0.036069561 -0.036139805 -1583.6465 0 1604500 -1583.6465 -1583.6465 -0.0057081864 -0.0066336156 -0.01174829 0.0012573459 -1583.6465 0 1604600 -1583.6465 -1583.6465 -6.4365464e-05 -5.6253855e-05 -2.7536747e-05 -0.00010930579 -1583.6465 0 1604700 -1583.6465 -1583.6465 -1.617853e-07 -1.4176605e-06 8.5570865e-07 7.6595954e-08 -1583.6465 0 1604759 -1583.6465 -1583.6465 2.3616553e-06 2.7438036e-06 3.0340769e-06 1.3070853e-06 -1583.6465 0 Loop time of 1.57416 on 1 procs for 903 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 = -1583.62838465 -1583.64649872 -1583.64649872 Force two-norm initial, final = 6.60422 5.00342e-09 Force max component initial, final = 6.34545 3.49997e-09 Final line search alpha, max atom move = 1 3.49997e-09 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1475 | 1.1475 | 1.1475 | 0.0 | 72.90 Neigh | 0.18159 | 0.18159 | 0.18159 | 0.0 | 11.54 Comm | 0.059476 | 0.059476 | 0.059476 | 0.0 | 3.78 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.06 Other | | 0.1844 | | | 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: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 Neighbor list builds = 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 : 1604759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604759 -1584.1297 -1584.1297 -2259.609 652.64218 -353.82836 -7077.6409 -1584.1297 0 1604800 -1584.1586 -1584.1586 26.710672 485.59223 -310.37105 -95.08916 -1584.1586 0 1604900 -1584.1603 -1584.1603 -82.731185 -95.565661 -102.90337 -49.724526 -1584.1603 0 1605000 -1584.1604 -1584.1604 12.621058 4.415279 -1.1445114 34.592408 -1584.1604 0 1605100 -1584.1604 -1584.1604 1.5362478 2.3162103 2.3568619 -0.064328908 -1584.1604 0 1605200 -1584.1604 -1584.1604 -1.1159642 1.4351241 -1.6578987 -3.1251181 -1584.1604 0 1605300 -1584.1604 -1584.1604 -0.28477149 -0.24857257 -0.29589032 -0.30985158 -1584.1604 0 1605400 -1584.1604 -1584.1604 0.10661352 0.097817543 0.16310166 0.058921357 -1584.1604 0 1605500 -1584.1604 -1584.1604 -6.5857118e-05 -0.0061540642 -0.0042757844 0.010232277 -1584.1604 0 1605600 -1584.1604 -1584.1604 -0.00033228412 0.00012360443 -0.00026001317 -0.00086044362 -1584.1604 0 1605700 -1584.1604 -1584.1604 -3.1656261e-07 -1.3121673e-06 2.0528723e-06 -1.6903928e-06 -1584.1604 0 1605748 -1584.1604 -1584.1604 -7.5249513e-08 -1.2694661e-07 -3.4291289e-08 -6.451064e-08 -1584.1604 0 Loop time of 2.50554 on 1 procs for 989 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 = -1584.12974541 -1584.16036967 -1584.16036967 Force two-norm initial, final = 8.49882 4.33296e-10 Force max component initial, final = 8.16426 1.46388e-10 Final line search alpha, max atom move = 1 1.46388e-10 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.888 | 1.888 | 1.888 | 0.0 | 75.35 Neigh | 0.26488 | 0.26488 | 0.26488 | 0.0 | 10.57 Comm | 0.11851 | 0.11851 | 0.11851 | 0.0 | 4.73 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.04 Other | | 0.2327 | | | 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: 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 = 226 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605748 -1584.7542 -1584.7542 -2788.629 724.15658 -468.36755 -8621.676 -1584.7542 0 1605800 -1584.7982 -1584.7982 -6.6070458 29.405288 -211.52957 162.30314 -1584.7982 0 1605900 -1584.8002 -1584.8002 -58.909892 126.45941 -173.85759 -129.3315 -1584.8002 0 1606000 -1584.8003 -1584.8003 39.917994 48.071375 68.52116 3.1614483 -1584.8003 0 1606100 -1584.8003 -1584.8003 -5.1724478 -6.5700259 -4.0266816 -4.9206357 -1584.8003 0 1606200 -1584.8003 -1584.8003 0.19673494 -2.7881325 1.9368507 1.4414866 -1584.8003 0 1606300 -1584.8003 -1584.8003 -0.5121494 -0.23056148 -0.35762104 -0.94826568 -1584.8003 0 1606400 -1584.8003 -1584.8003 -0.46830049 -0.45901398 -0.5674507 -0.37843679 -1584.8003 0 1606500 -1584.8003 -1584.8003 -0.11019935 -0.23060261 0.21199185 -0.31198729 -1584.8003 0 1606600 -1584.8003 -1584.8003 -0.0003693873 -0.00047868697 -0.00029901858 -0.00033045633 -1584.8003 0 1606609 -1584.8003 -1584.8003 0.0001972266 -0.00013419051 0.00054029606 0.00018557427 -1584.8003 0 Loop time of 3.39877 on 1 procs for 861 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 = -1584.75415936 -1584.80028186 -1584.80028186 Force two-norm initial, final = 10.3468 9.1617e-07 Force max component initial, final = 9.94241 6.22862e-07 Final line search alpha, max atom move = 1 6.22862e-07 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1624 | 2.1624 | 2.1624 | 0.0 | 63.62 Neigh | 0.75815 | 0.75815 | 0.75815 | 0.0 | 22.31 Comm | 0.18016 | 0.18016 | 0.18016 | 0.0 | 5.30 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.03 Other | | 0.2969 | | | 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: 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 = 310 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 : 1606609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606609 -1585.5012 -1585.5012 -3275.5 762.51454 -538.20247 -10050.812 -1585.5012 0 1606700 -1585.5643 -1585.5643 -344.65683 -827.88527 -382.00373 175.91851 -1585.5643 0 1606800 -1585.5647 -1585.5647 20.299001 -2.4964502 72.479578 -9.0861234 -1585.5647 0 1606900 -1585.5647 -1585.5647 -2.0434881 -0.901176 -3.105693 -2.1235951 -1585.5647 0 1607000 -1585.5647 -1585.5647 -0.22710791 -0.51782475 0.11590591 -0.2794049 -1585.5647 0 1607100 -1585.5647 -1585.5647 -0.019005824 -0.064338427 0.007056186 0.00026476704 -1585.5647 0 1607200 -1585.5647 -1585.5647 -0.00081729137 -0.0010806133 -0.0013663789 -4.8819253e-06 -1585.5647 0 1607300 -1585.5647 -1585.5647 1.3425208e-05 -0.00012118715 3.58177e-05 0.00012564508 -1585.5647 0 1607400 -1585.5647 -1585.5647 7.3995895e-08 2.2874021e-08 1.305238e-07 6.8589869e-08 -1585.5647 0 1607500 -1585.5647 -1585.5647 -4.3257327e-08 -3.4052465e-08 -5.3393874e-08 -4.2325642e-08 -1585.5647 0 1607545 -1585.5647 -1585.5647 5.0300577e-08 -2.3303055e-09 4.8724469e-08 1.0450757e-07 -1585.5647 0 Loop time of 2.92874 on 1 procs for 936 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 = -1585.50122525 -1585.56471079 -1585.56471079 Force two-norm initial, final = 12.0527 1.36146e-10 Force max component initial, final = 11.5863 1.20475e-10 Final line search alpha, max atom move = 1 1.20475e-10 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1487 | 2.1487 | 2.1487 | 0.0 | 73.36 Neigh | 0.41482 | 0.41482 | 0.41482 | 0.0 | 14.16 Comm | 0.12834 | 0.12834 | 0.12834 | 0.0 | 4.38 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.04 Other | | 0.2357 | | | 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: 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 = 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 : 1607545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607545 -1586.3617 -1586.3617 -3642.7954 734.27353 -579.90584 -11082.754 -1586.3617 0 1607600 -1586.438 -1586.438 -64.370165 75.398787 -187.84064 -80.668637 -1586.438 0 1607700 -1586.442 -1586.442 -128.31285 -114.34428 -185.67962 -84.914647 -1586.442 0 1607800 -1586.4422 -1586.4422 -0.032559128 26.010376 -10.26376 -15.844294 -1586.4422 0 1607900 -1586.4422 -1586.4422 -1.6806855 -3.4400679 -0.65610412 -0.94588458 -1586.4422 0 1608000 -1586.4422 -1586.4422 4.867009 1.6801255 3.7291928 9.1917088 -1586.4422 0 1608100 -1586.4422 -1586.4422 0.15471666 0.18577118 0.022032886 0.2563459 -1586.4422 0 1608200 -1586.4422 -1586.4422 -0.00012937966 -0.0016733757 0.0022120797 -0.00092684301 -1586.4422 0 1608300 -1586.4422 -1586.4422 2.2598293e-06 6.2392737e-06 -1.9096932e-06 2.4499075e-06 -1586.4422 0 1608400 -1586.4422 -1586.4422 3.0426538e-07 3.8297929e-07 2.0956898e-07 3.2024786e-07 -1586.4422 0 1608420 -1586.4422 -1586.4422 6.6669307e-09 6.4266804e-09 6.2029064e-09 7.3712054e-09 -1586.4422 0 Loop time of 1.6874 on 1 procs for 875 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 = -1586.36174124 -1586.44219512 -1586.44219512 Force two-norm initial, final = 13.2942 2.77603e-11 Force max component initial, final = 12.7705 8.494e-12 Final line search alpha, max atom move = 1 8.494e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2022 | 1.2022 | 1.2022 | 0.0 | 71.25 Neigh | 0.23544 | 0.23544 | 0.23544 | 0.0 | 13.95 Comm | 0.070166 | 0.070166 | 0.070166 | 0.0 | 4.16 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.05 Other | | 0.1784 | | | 10.57 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: 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 = 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 : 1608420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608420 -1587.3125 -1587.3125 -3882.2979 679.19623 -561.66878 -11764.421 -1587.3125 0 1608500 -1587.4037 -1587.4037 83.428228 153.01248 36.953603 60.318605 -1587.4037 0 1608600 -1587.4052 -1587.4052 41.734604 -13.848398 48.851535 90.200675 -1587.4052 0 1608700 -1587.4053 -1587.4053 -7.7448672 1.5847709 -14.706552 -10.112821 -1587.4053 0 1608800 -1587.4053 -1587.4053 -5.8678544 -8.3303155 -2.7969435 -6.4763041 -1587.4053 0 1608900 -1587.4053 -1587.4053 -1.6785314 -0.3467448 -1.0195873 -3.6692621 -1587.4053 0 1609000 -1587.4053 -1587.4053 0.19789286 -0.012174224 0.299501 0.30635178 -1587.4053 0 1609100 -1587.4053 -1587.4053 0.0066799981 0.062997107 -0.046355403 0.0033982905 -1587.4053 0 1609200 -1587.4053 -1587.4053 4.5414742e-05 7.7940371e-05 3.6909753e-05 2.13941e-05 -1587.4053 0 1609300 -1587.4053 -1587.4053 -8.6511264e-06 -1.7072661e-05 -4.8754646e-06 -4.0052537e-06 -1587.4053 0 1609324 -1587.4053 -1587.4053 5.4225123e-07 1.9156557e-06 6.4080401e-07 -9.2970603e-07 -1587.4053 0 Loop time of 2.17843 on 1 procs for 904 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 = -1587.31253804 -1587.40527593 -1587.40527593 Force two-norm initial, final = 14.1124 2.96648e-09 Force max component initial, final = 13.5497 2.20507e-09 Final line search alpha, max atom move = 1 2.20507e-09 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4926 | 1.4926 | 1.4926 | 0.0 | 68.52 Neigh | 0.3842 | 0.3842 | 0.3842 | 0.0 | 17.64 Comm | 0.11478 | 0.11478 | 0.11478 | 0.0 | 5.27 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.04 Other | | 0.1857 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 270 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 : 1609324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609324 -1588.3027 -1588.3027 -3978.1236 452.70322 -495.24698 -11891.827 -1588.3027 0 1609400 -1588.3971 -1588.3971 435.3073 665.60134 321.86871 318.45185 -1588.3971 0 1609500 -1588.3987 -1588.3987 -20.463871 -2.8254435 11.462192 -70.028361 -1588.3987 0 1609600 -1588.3988 -1588.3988 32.418839 -5.3381516 67.12695 35.467717 -1588.3988 0 1609700 -1588.3989 -1588.3989 -0.64749533 0.31849163 -0.73887519 -1.5221024 -1588.3989 0 1609800 -1588.3989 -1588.3989 -1.7680433 -4.2839279 -1.0614955 0.041293441 -1588.3989 0 1609900 -1588.3989 -1588.3989 -0.0016271271 0.10040682 -0.050429727 -0.054858473 -1588.3989 0 1610000 -1588.3989 -1588.3989 -0.0057031014 0.0010710358 -0.00011893365 -0.018061406 -1588.3989 0 1610100 -1588.3989 -1588.3989 6.8252666e-09 -2.3899679e-09 2.5125385e-08 -2.2596169e-09 -1588.3989 0 1610158 -1588.3989 -1588.3989 9.9184592e-08 2.0937711e-07 6.1147943e-08 2.7028719e-08 -1588.3989 0 Loop time of 3.06274 on 1 procs for 834 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 = -1588.30269192 -1588.39886265 -1588.39886265 Force two-norm initial, final = 14.2527 2.89348e-10 Force max component initial, final = 13.6899 2.4089e-10 Final line search alpha, max atom move = 1 2.4089e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0987 | 2.0987 | 2.0987 | 0.0 | 68.52 Neigh | 0.54553 | 0.54553 | 0.54553 | 0.0 | 17.81 Comm | 0.16068 | 0.16068 | 0.16068 | 0.0 | 5.25 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.03 Other | | 0.2568 | | | 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: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 272 Dangerous builds = 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 : 1610158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610158 -1589.2476 -1589.2476 -3664.1484 216.46151 -290.89714 -10918.01 -1589.2476 0 1610200 -1589.3249 -1589.3249 396.71945 471.09094 97.308142 621.75928 -1589.3249 0 1610300 -1589.3297 -1589.3297 0.33658444 -3.9690355 -0.49396226 5.4727511 -1589.3297 0 1610400 -1589.3298 -1589.3298 -27.655714 -27.244358 -47.467346 -8.2554383 -1589.3298 0 1610500 -1589.3299 -1589.3299 -2.1977665 -0.25498298 -0.90656234 -5.4317543 -1589.3299 0 1610600 -1589.3299 -1589.3299 0.14599713 0.49203762 0.24137741 -0.29542365 -1589.3299 0 1610700 -1589.3299 -1589.3299 -0.053667096 1.8346249 -3.4011557 1.4055295 -1589.3299 0 1610800 -1589.3299 -1589.3299 0.00030711587 0.0067035455 0.010343021 -0.016125219 -1589.3299 0 1610900 -1589.3299 -1589.3299 -0.026516935 -0.040314929 -0.018609839 -0.020626037 -1589.3299 0 1611000 -1589.3299 -1589.3299 -0.0032464959 -0.0023822347 0.00070977774 -0.0080670307 -1589.3299 0 1611100 -1589.3299 -1589.3299 5.4861229e-05 -0.0007873937 0.0011247704 -0.00017279302 -1589.3299 0 1611200 -1589.3299 -1589.3299 0.00066380119 0.00030414371 0.00072741582 0.00095984404 -1589.3299 0 1611297 -1589.3299 -1589.3299 2.0816034e-08 -2.3055699e-08 5.4776922e-08 3.0726877e-08 -1589.3299 0 Loop time of 3.68126 on 1 procs for 1139 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 = -1589.24762621 -1589.32986761 -1589.32986761 Force two-norm initial, final = 13.0851 1.71286e-10 Force max component initial, final = 12.5628 6.30054e-11 Final line search alpha, max atom move = 1 6.30054e-11 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6396 | 2.6396 | 2.6396 | 0.0 | 71.70 Neigh | 0.55413 | 0.55413 | 0.55413 | 0.0 | 15.05 Comm | 0.10183 | 0.10183 | 0.10183 | 0.0 | 2.77 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.01 Modify | 0.0012553 | 0.0012553 | 0.0012553 | 0.0 | 0.03 Other | | 0.3841 | | | 10.43 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: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 256 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611297 -1590.0172 -1590.0172 -2974.5724 -169.04176 -78.088314 -8676.5871 -1590.0172 0 1611300 -1590.0241 -1590.0241 712.23748 -4057.1194 -3820.6173 10014.449 -1590.0241 0 1611400 -1590.0684 -1590.0684 -49.339458 -46.492655 25.961815 -127.48753 -1590.0684 0 1611500 -1590.0686 -1590.0686 -28.550458 -57.350166 13.063149 -41.364357 -1590.0686 0 1611600 -1590.0686 -1590.0686 6.7986421 11.362444 3.8603935 5.1730885 -1590.0686 0 1611700 -1590.0686 -1590.0686 -15.819272 -30.726271 3.4021693 -20.133716 -1590.0686 0 1611800 -1590.0686 -1590.0686 1.1341347 0.28862478 2.1328131 0.98096618 -1590.0686 0 1611900 -1590.0686 -1590.0686 0.0010679344 0.00011962958 0.0026271298 0.00045704387 -1590.0686 0 1612000 -1590.0686 -1590.0686 2.7976975e-06 -8.1260744e-06 1.7826403e-05 -1.307236e-06 -1590.0686 0 1612100 -1590.0686 -1590.0686 -1.0454089e-07 -2.0335718e-07 -6.6312721e-08 -4.3952779e-08 -1590.0686 0 1612200 -1590.0686 -1590.0686 -1.5220545e-07 -2.9724718e-07 -9.3028732e-08 -6.6340437e-08 -1590.0686 0 1612286 -1590.0686 -1590.0686 -1.3865912e-08 -2.2843279e-08 -7.2488211e-08 5.3733755e-08 -1590.0686 0 Loop time of 2.86613 on 1 procs for 989 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 = -1590.01716902 -1590.06856644 -1590.06856644 Force two-norm initial, final = 10.3987 1.17007e-10 Force max component initial, final = 9.9795 8.33484e-11 Final line search alpha, max atom move = 1 8.33484e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2354 | 2.2354 | 2.2354 | 0.0 | 77.99 Neigh | 0.25116 | 0.25116 | 0.25116 | 0.0 | 8.76 Comm | 0.1242 | 0.1242 | 0.1242 | 0.0 | 4.33 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.04 Other | | 0.254 | | | 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: 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 = 209 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612286 -1590.4606 -1590.4606 -1702.274 -588.8806 337.45828 -4855.3997 -1590.4606 0 1612300 -1590.4733 -1590.4733 -363.87154 1152.8875 -1277.2216 -967.28051 -1590.4733 0 1612400 -1590.4762 -1590.4762 46.92815 84.56413 -2.6057408 58.826061 -1590.4762 0 1612500 -1590.4763 -1590.4763 -6.3953065 -11.809894 0.70146367 -8.0774895 -1590.4763 0 1612600 -1590.4763 -1590.4763 -0.11623682 0.025608946 0.25040225 -0.62472167 -1590.4763 0 1612700 -1590.4763 -1590.4763 -0.61107752 -1.0723393 -0.9486919 0.18779864 -1590.4763 0 1612800 -1590.4763 -1590.4763 0.027530454 -0.13833496 -0.056976306 0.27790263 -1590.4763 0 1612900 -1590.4763 -1590.4763 0.25860141 0.44229287 0.27017046 0.063340915 -1590.4763 0 1613000 -1590.4763 -1590.4763 0.089983903 -0.038673246 -0.7620932 1.0707182 -1590.4763 0 1613100 -1590.4763 -1590.4763 0.00052348004 -0.0015837665 0.00082568952 0.0023285171 -1590.4763 0 1613200 -1590.4763 -1590.4763 4.3485201e-05 -4.7482271e-05 0.00017003825 7.8996261e-06 -1590.4763 0 1613300 -1590.4763 -1590.4763 2.223307e-05 4.2036405e-05 2.5957159e-05 -1.294354e-06 -1590.4763 0 1613400 -1590.4763 -1590.4763 4.436549e-07 9.3689858e-07 -3.9875554e-07 7.9282165e-07 -1590.4763 0 1613428 -1590.4763 -1590.4763 -4.0152272e-08 -5.5684812e-08 -1.088301e-07 4.4058094e-08 -1590.4763 0 Loop time of 2.80241 on 1 procs for 1142 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 = -1590.46059582 -1590.47628723 -1590.47628723 Force two-norm initial, final = 5.87246 2.3928e-10 Force max component initial, final = 5.5827 1.25108e-10 Final line search alpha, max atom move = 1 1.25108e-10 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1621 | 2.1621 | 2.1621 | 0.0 | 77.15 Neigh | 0.30279 | 0.30279 | 0.30279 | 0.0 | 10.80 Comm | 0.10129 | 0.10129 | 0.10129 | 0.0 | 3.61 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.01 Modify | 0.0011821 | 0.0011821 | 0.0011821 | 0.0 | 0.04 Other | | 0.2347 | | | 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: 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 = 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 : 1613428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613428 -1590.4727 -1590.4727 -24.101377 -987.27483 842.16996 72.800739 -1590.4727 0 1613500 -1590.4728 -1590.4728 0.20970477 0.40317808 0.025999203 0.19993704 -1590.4728 0 1613600 -1590.4728 -1590.4728 0.23143631 0.43079579 0.043064673 0.22044848 -1590.4728 0 1613700 -1590.4728 -1590.4728 -0.0003944822 -0.00174093 -0.0013356593 0.0018931427 -1590.4728 0 1613800 -1590.4728 -1590.4728 1.0453878e-05 1.2917513e-05 6.9775059e-06 1.1466616e-05 -1590.4728 0 1613900 -1590.4728 -1590.4728 4.5233198e-08 5.4491183e-08 -8.8217318e-08 1.6942573e-07 -1590.4728 0 1613928 -1590.4728 -1590.4728 -3.0771774e-08 -1.0242703e-07 -6.0736922e-08 7.0848626e-08 -1590.4728 0 Loop time of 0.851266 on 1 procs for 500 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 = -1590.47270084 -1590.47277274 -1590.47277274 Force two-norm initial, final = 1.49437 1.73012e-10 Force max component initial, final = 1.13496 1.17757e-10 Final line search alpha, max atom move = 1 1.17757e-10 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71093 | 0.71093 | 0.71093 | 0.0 | 83.51 Neigh | 0.0165 | 0.0165 | 0.0165 | 0.0 | 1.94 Comm | 0.028352 | 0.028352 | 0.028352 | 0.0 | 3.33 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.06 Other | | 0.09483 | | | 11.14 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: 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 = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613928 -1590.0715 -1590.0715 1617.7053 -1376.2997 1282.2185 4947.1971 -1590.0715 0 1614000 -1590.0866 -1590.0866 66.227481 7.1671448 91.550015 99.965282 -1590.0866 0 1614100 -1590.0868 -1590.0868 3.1627584 4.8173703 4.7194969 -0.048591974 -1590.0868 0 1614200 -1590.0868 -1590.0868 -0.7071201 -0.51472013 -0.53389311 -1.072747 -1590.0868 0 1614300 -1590.0868 -1590.0868 0.20545406 0.027488875 0.27974986 0.30912345 -1590.0868 0 1614400 -1590.0868 -1590.0868 -0.090714846 -0.35476314 0.038962602 0.043656005 -1590.0868 0 1614500 -1590.0868 -1590.0868 0.033867758 0.049328299 -0.10084349 0.15311847 -1590.0868 0 1614600 -1590.0868 -1590.0868 0.024741734 0.052328633 -0.022785447 0.044682017 -1590.0868 0 1614682 -1590.0868 -1590.0868 -0.00087035839 -0.0015560358 -0.00052074589 -0.00053429354 -1590.0868 0 Loop time of 1.89379 on 1 procs for 754 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 = -1590.07152245 -1590.08683571 -1590.08683571 Force two-norm initial, final = 6.31843 7.4289e-06 Force max component initial, final = 5.68724 1.78934e-06 Final line search alpha, max atom move = 1 1.78934e-06 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3798 | 1.3798 | 1.3798 | 0.0 | 72.86 Neigh | 0.25396 | 0.25396 | 0.25396 | 0.0 | 13.41 Comm | 0.070705 | 0.070705 | 0.070705 | 0.0 | 3.73 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.04 Other | | 0.1884 | | | 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: 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 = 136 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 : 1614682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614682 -1589.3881 -1589.3881 2958.4585 -1437.4173 1553.6827 8759.1102 -1589.3881 0 1614700 -1589.4265 -1589.4265 -74.740838 -419.62408 248.01406 -52.612484 -1589.4265 0 1614800 -1589.4328 -1589.4328 -211.02393 -125.12039 -131.35626 -376.59514 -1589.4328 0 1614900 -1589.433 -1589.433 -105.89956 -129.68292 -111.43179 -76.58398 -1589.433 0 1615000 -1589.433 -1589.433 0.93540056 -0.69398006 0.77971503 2.7204667 -1589.433 0 1615100 -1589.433 -1589.433 -1.6609591 -3.5362361 -2.5608956 1.1142544 -1589.433 0 1615200 -1589.433 -1589.433 -0.65556989 -1.5083943 -0.93413368 0.47581829 -1589.433 0 1615300 -1589.433 -1589.433 0.97528287 1.6482122 1.2188083 0.058828101 -1589.433 0 1615400 -1589.433 -1589.433 -0.19786629 -0.2444438 -0.11029759 -0.23885749 -1589.433 0 1615500 -1589.433 -1589.433 1.5350962e-05 -8.4283721e-06 -8.31269e-05 0.00013760816 -1589.433 0 1615600 -1589.433 -1589.433 6.9774791e-06 7.7027431e-06 1.0044107e-05 3.1855866e-06 -1589.433 0 1615693 -1589.433 -1589.433 1.231568e-07 3.3816969e-07 3.2356964e-07 -2.9226894e-07 -1589.433 0 Loop time of 2.15017 on 1 procs for 1011 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 = -1589.38814182 -1589.43301958 -1589.43301958 Force two-norm initial, final = 10.7777 1.28997e-09 Force max component initial, final = 10.071 3.88992e-10 Final line search alpha, max atom move = 1 3.88992e-10 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6252 | 1.6252 | 1.6252 | 0.0 | 75.58 Neigh | 0.24588 | 0.24588 | 0.24588 | 0.0 | 11.44 Comm | 0.067877 | 0.067877 | 0.067877 | 0.0 | 3.16 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.05 Other | | 0.2099 | | | 9.76 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: 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 = 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 : 1615693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615693 -1588.5843 -1588.5843 3625.408 -1582.3768 1676.9253 10781.675 -1588.5843 0 1615700 -1588.6283 -1588.6283 761.74496 780.58014 390.36327 1114.2915 -1588.6283 0 1615800 -1588.6493 -1588.6493 11.410623 22.305847 19.161007 -7.234985 -1588.6493 0 1615900 -1588.6495 -1588.6495 6.3784494 6.8686464 5.5382173 6.7284845 -1588.6495 0 1616000 -1588.6495 -1588.6495 0.050310318 1.5423384 -2.1910827 0.79967527 -1588.6495 0 1616100 -1588.6495 -1588.6495 -0.22309229 -1.9059889 -1.7336144 2.9703264 -1588.6495 0 1616200 -1588.6495 -1588.6495 0.0023610382 -0.20570614 0.21288327 -9.4017696e-05 -1588.6495 0 1616300 -1588.6495 -1588.6495 0.13297893 0.26661326 0.040315826 0.092007693 -1588.6495 0 1616400 -1588.6495 -1588.6495 0.12230983 0.17084011 0.17114113 0.024948247 -1588.6495 0 1616500 -1588.6495 -1588.6495 -0.00049439187 0.0013269082 -0.00079671379 -0.0020133701 -1588.6495 0 1616600 -1588.6495 -1588.6495 -0.00138192 0.00012325511 -0.00028234775 -0.0039866673 -1588.6495 0 1616700 -1588.6495 -1588.6495 -0.001359104 -0.0011820574 -0.0010476862 -0.0018475684 -1588.6495 0 1616800 -1588.6495 -1588.6495 1.5810647e-08 -2.4943839e-07 -2.4262889e-07 5.3949922e-07 -1588.6495 0 1616900 -1588.6495 -1588.6495 -9.1767773e-08 -1.5715089e-07 -2.1073883e-07 9.2586393e-08 -1588.6495 0 1616937 -1588.6495 -1588.6495 2.8553304e-08 4.8147555e-08 -2.8001058e-08 6.5513414e-08 -1588.6495 0 Loop time of 4.16684 on 1 procs for 1244 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 = -1588.58429785 -1588.64946023 -1588.64946023 Force two-norm initial, final = 13.188 1.21694e-10 Force max component initial, final = 12.4 7.53419e-11 Final line search alpha, max atom move = 1 7.53419e-11 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1214 | 3.1214 | 3.1214 | 0.0 | 74.91 Neigh | 0.3947 | 0.3947 | 0.3947 | 0.0 | 9.47 Comm | 0.2163 | 0.2163 | 0.2163 | 0.0 | 5.19 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.01 Modify | 0.0013752 | 0.0013752 | 0.0013752 | 0.0 | 0.03 Other | | 0.4327 | | | 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: 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 = 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 : 1616937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616937 -1589.1974 -1589.1974 -2433.9655 -502.02933 219.55009 -7019.4171 -1589.1974 0 1617000 -1589.2286 -1589.2286 426.45337 306.97984 362.03727 610.34299 -1589.2286 0 1617100 -1589.2296 -1589.2296 4.490323 -33.570291 3.0695609 43.971699 -1589.2296 0 1617200 -1589.2296 -1589.2296 8.347228 6.8942529 14.648416 3.4990154 -1589.2296 0 1617300 -1589.2296 -1589.2296 -1.6092175 0.96985502 1.3768437 -7.1743511 -1589.2296 0 1617400 -1589.2296 -1589.2296 -0.16231848 0.41107931 -1.9568126 1.0587779 -1589.2296 0 1617500 -1589.2296 -1589.2296 0.080865718 -0.018627829 0.15950092 0.10172406 -1589.2296 0 1617600 -1589.2296 -1589.2296 5.121979e-05 4.6160597e-05 6.3620502e-05 4.3878272e-05 -1589.2296 0 1617690 -1589.2296 -1589.2296 4.0338902e-07 6.0184817e-07 8.6776509e-07 -2.5944618e-07 -1589.2296 0 Loop time of 2.13419 on 1 procs for 753 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 = -1589.19742739 -1589.22957037 -1589.22957037 Force two-norm initial, final = 8.42881 1.27271e-09 Force max component initial, final = 8.07589 9.9806e-10 Final line search alpha, max atom move = 1 9.9806e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3424 | 1.3424 | 1.3424 | 0.0 | 62.90 Neigh | 0.53144 | 0.53144 | 0.53144 | 0.0 | 24.90 Comm | 0.10757 | 0.10757 | 0.10757 | 0.0 | 5.04 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.04 Other | | 0.1518 | | | 7.11 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: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 Neighbor list builds = 233 Dangerous builds = 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 : 1617690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617690 -1588.399 -1588.399 3591.3676 -1695.0674 1875.4184 10593.752 -1588.399 0 1617700 -1588.4485 -1588.4485 2917.6354 5529.9037 1431.799 1791.2033 -1588.4485 0 1617800 -1588.4613 -1588.4613 -146.78921 -268.76758 -148.81581 -22.784244 -1588.4613 0 1617900 -1588.4615 -1588.4615 -3.3684305 -4.60134 2.2401403 -7.7440919 -1588.4615 0 1618000 -1588.4615 -1588.4615 4.0968925 0.078493594 0.18554935 12.026635 -1588.4615 0 1618100 -1588.4615 -1588.4615 1.6839753 2.0983623 4.974903 -2.0213395 -1588.4615 0 1618200 -1588.4615 -1588.4615 0.0012911361 -0.0095278853 0.020164942 -0.0067636484 -1588.4615 0 1618300 -1588.4615 -1588.4615 -0.0011230838 -0.00059090313 -0.0017918269 -0.00098652134 -1588.4615 0 1618400 -1588.4615 -1588.4615 -3.4909435e-08 4.4415513e-07 -3.8138005e-08 -5.1074543e-07 -1588.4615 0 1618448 -1588.4615 -1588.4615 -9.2530777e-06 -1.482819e-05 -1.4278898e-05 1.3478543e-06 -1588.4615 0 Loop time of 1.91448 on 1 procs for 758 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 = -1588.39897312 -1588.46152069 -1588.46152069 Force two-norm initial, final = 13.0198 2.43546e-08 Force max component initial, final = 12.1849 1.70637e-08 Final line search alpha, max atom move = 1 1.70637e-08 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3433 | 1.3433 | 1.3433 | 0.0 | 70.16 Neigh | 0.33239 | 0.33239 | 0.33239 | 0.0 | 17.36 Comm | 0.082143 | 0.082143 | 0.082143 | 0.0 | 4.29 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.05 Other | | 0.1555 | | | 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: 59623 ave 59623 max 59623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59623 Ave neighs/atom = 513.991 Neighbor list builds = 205 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618448 -1587.6678 -1587.6678 3539.4681 -1486.5235 1663.0659 10441.862 -1587.6678 0 1618500 -1587.7245 -1587.7245 -664.91969 -1234.4441 -430.64586 -329.66912 -1587.7245 0 1618600 -1587.7265 -1587.7265 -65.752343 -28.890331 -19.038379 -149.32832 -1587.7265 0 1618700 -1587.7265 -1587.7265 -2.0962529 17.82241 -1.0496406 -23.061528 -1587.7265 0 1618800 -1587.7265 -1587.7265 -7.4834885 -8.4705634 -8.9519284 -5.0279738 -1587.7265 0 1618900 -1587.7265 -1587.7265 -0.058043149 0.31477257 -0.11193313 -0.37696889 -1587.7265 0 1619000 -1587.7265 -1587.7265 0.12645753 0.14406278 0.0049256178 0.23038418 -1587.7265 0 1619100 -1587.7265 -1587.7265 -0.048930034 -0.054764147 -0.11006992 0.01804397 -1587.7265 0 1619200 -1587.7265 -1587.7265 0.0079792572 0.0083770692 0.007345732 0.0082149704 -1587.7265 0 1619300 -1587.7265 -1587.7265 0.0034310906 0.0035503857 0.0030363024 0.0037065839 -1587.7265 0 1619400 -1587.7265 -1587.7265 1.4259212e-05 1.089412e-05 2.2303378e-05 9.5801391e-06 -1587.7265 0 1619500 -1587.7265 -1587.7265 -4.5451775e-06 -8.649482e-07 -7.6865997e-06 -5.0839845e-06 -1587.7265 0 1619600 -1587.7265 -1587.7265 -2.8042108e-07 -1.3172474e-07 -8.0320539e-07 9.3666901e-08 -1587.7265 0 1619614 -1587.7265 -1587.7265 4.5285206e-09 7.8631684e-08 -2.1616261e-08 -4.3429862e-08 -1587.7265 0 Loop time of 2.6641 on 1 procs for 1166 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 = -1587.66784457 -1587.72651918 -1587.72651918 Force two-norm initial, final = 12.7512 1.45228e-10 Force max component initial, final = 12.0145 9.05155e-11 Final line search alpha, max atom move = 1 9.05155e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0681 | 2.0681 | 2.0681 | 0.0 | 77.63 Neigh | 0.2331 | 0.2331 | 0.2331 | 0.0 | 8.75 Comm | 0.10749 | 0.10749 | 0.10749 | 0.0 | 4.03 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.0013411 | 0.0013411 | 0.0013411 | 0.0 | 0.05 Other | | 0.2538 | | | 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: 59623 ave 59623 max 59623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59623 Ave neighs/atom = 513.991 Neighbor list builds = 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 : 1619614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619614 -1587.0286 -1587.0286 3088.2673 -1335.5833 1409.4634 9190.9219 -1587.0286 0 1619700 -1587.0734 -1587.0734 37.38529 -37.059495 163.47287 -14.257506 -1587.0734 0 1619800 -1587.0749 -1587.0749 -3.7857495 -19.406916 14.632652 -6.5829844 -1587.0749 0 1619900 -1587.0749 -1587.0749 5.6799338 5.9315299 7.2406673 3.8676041 -1587.0749 0 1620000 -1587.0749 -1587.0749 -6.4036682 -4.7426345 -12.937208 -1.5311622 -1587.0749 0 1620100 -1587.0749 -1587.0749 -1.7074234 -3.6766316 -0.05689586 -1.3887428 -1587.0749 0 1620200 -1587.0749 -1587.0749 -1.0311053 -0.0062065107 -1.888123 -1.1989863 -1587.0749 0 1620300 -1587.0749 -1587.0749 -0.055194825 -0.082623583 0.0083908408 -0.091351731 -1587.0749 0 1620400 -1587.0749 -1587.0749 9.324132e-05 0.00017745772 0.00015726955 -5.5003306e-05 -1587.0749 0 1620500 -1587.0749 -1587.0749 -4.6041505e-07 -1.9268628e-06 -1.6634488e-06 2.2090665e-06 -1587.0749 0 1620582 -1587.0749 -1587.0749 -1.0094196e-07 -1.1391364e-07 -1.2418231e-07 -6.4729927e-08 -1587.0749 0 Loop time of 2.10976 on 1 procs for 968 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1587.02862207 -1587.07490609 -1587.07490609 Force two-norm initial, final = 11.226 2.47389e-10 Force max component initial, final = 10.5789 1.42975e-10 Final line search alpha, max atom move = 1 1.42975e-10 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5182 | 1.5182 | 1.5182 | 0.0 | 71.96 Neigh | 0.33049 | 0.33049 | 0.33049 | 0.0 | 15.66 Comm | 0.069983 | 0.069983 | 0.069983 | 0.0 | 3.32 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.05 Other | | 0.1899 | | | 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: 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 = 255 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620582 -1586.5014 -1586.5014 2598.2526 -1025.8123 1137.9021 7682.6682 -1586.5014 0 1620600 -1586.5299 -1586.5299 -185.50285 -186.13897 -314.27536 -56.094213 -1586.5299 0 1620700 -1586.5337 -1586.5337 9.2174599 31.992308 -11.294607 6.9546787 -1586.5337 0 1620800 -1586.5337 -1586.5337 -7.1304103 26.179899 -24.542785 -23.028345 -1586.5337 0 1620900 -1586.5337 -1586.5337 -1.1334569 7.0884407 -12.215289 1.7264774 -1586.5337 0 1621000 -1586.5337 -1586.5337 0.41549928 0.4111634 -0.42481851 1.2601529 -1586.5337 0 1621100 -1586.5337 -1586.5337 -0.28671865 -1.2259477 0.59184228 -0.22605055 -1586.5337 0 1621200 -1586.5337 -1586.5337 0.054099903 0.08764056 0.07643236 -0.0017732113 -1586.5337 0 1621300 -1586.5337 -1586.5337 0.0014323191 0.0014365598 0.0014855792 0.0013748184 -1586.5337 0 1621400 -1586.5337 -1586.5337 -2.654664e-08 8.203767e-07 3.1358634e-07 -1.213603e-06 -1586.5337 0 1621448 -1586.5337 -1586.5337 4.9775855e-08 1.6270426e-07 -2.2391149e-08 9.0144568e-09 -1586.5337 0 Loop time of 2.15686 on 1 procs for 866 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 = -1586.50135099 -1586.53372628 -1586.53372628 Force two-norm initial, final = 9.35952 1.92951e-10 Force max component initial, final = 8.84569 1.87396e-10 Final line search alpha, max atom move = 1 1.87396e-10 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6817 | 1.6817 | 1.6817 | 0.0 | 77.97 Neigh | 0.20447 | 0.20447 | 0.20447 | 0.0 | 9.48 Comm | 0.062732 | 0.062732 | 0.062732 | 0.0 | 2.91 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0012405 | 0.0012405 | 0.0012405 | 0.0 | 0.06 Other | | 0.2065 | | | 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: 59603 ave 59603 max 59603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59603 Ave neighs/atom = 513.819 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 : 1621448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621448 -1586.0958 -1586.0958 1975.1947 -842.62296 844.37604 5923.8309 -1586.0958 0 1621500 -1586.1146 -1586.1146 -0.396368 -37.683992 -9.8440102 46.338898 -1586.1146 0 1621600 -1586.1152 -1586.1152 6.6954562 12.873036 1.649785 5.5635473 -1586.1152 0 1621700 -1586.1152 -1586.1152 -1.3883743 0.67401456 -1.1912155 -3.647922 -1586.1152 0 1621800 -1586.1152 -1586.1152 -0.61914997 3.3100706 -1.3579839 -3.8095366 -1586.1152 0 1621900 -1586.1152 -1586.1152 0.23439635 -0.84544512 -0.18138497 1.7300191 -1586.1152 0 1622000 -1586.1152 -1586.1152 -0.0040678122 0.023018894 -0.054895649 0.019673318 -1586.1152 0 1622100 -1586.1152 -1586.1152 0.11954204 0.055207133 0.15587167 0.14754731 -1586.1152 0 1622200 -1586.1152 -1586.1152 0.026688744 0.069576086 -0.012250502 0.022740647 -1586.1152 0 1622300 -1586.1152 -1586.1152 8.9758467e-05 0.00029054713 0.0003315815 -0.00035285324 -1586.1152 0 1622366 -1586.1152 -1586.1152 5.179123e-07 7.0360578e-07 3.8086629e-07 4.6926484e-07 -1586.1152 0 Loop time of 2.03175 on 1 procs for 918 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 = -1586.09580818 -1586.11524766 -1586.11524766 Force two-norm initial, final = 7.21823 3.46156e-09 Force max component initial, final = 6.82248 8.10547e-10 Final line search alpha, max atom move = 1 8.10547e-10 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5717 | 1.5717 | 1.5717 | 0.0 | 77.36 Neigh | 0.20059 | 0.20059 | 0.20059 | 0.0 | 9.87 Comm | 0.071258 | 0.071258 | 0.071258 | 0.0 | 3.51 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.06 Other | | 0.1868 | | | 9.19 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: 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 = 155 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 : 1622366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622366 -1585.8157 -1585.8157 1361.4004 -626.87784 586.73757 4124.3415 -1585.8157 0 1622400 -1585.8244 -1585.8244 184.64251 -33.601461 511.22647 76.302511 -1585.8244 0 1622500 -1585.8251 -1585.8251 -24.81024 -156.0202 17.620523 63.96896 -1585.8251 0 1622600 -1585.8252 -1585.8252 3.9160827 -4.1487377 5.4245578 10.472428 -1585.8252 0 1622700 -1585.8252 -1585.8252 -0.497653 -3.7440189 2.3960406 -0.14498065 -1585.8252 0 1622800 -1585.8252 -1585.8252 0.10043 -4.6486861 2.0230753 2.9269008 -1585.8252 0 1622900 -1585.8252 -1585.8252 0.079677757 0.016645704 -0.15501727 0.37740484 -1585.8252 0 1623000 -1585.8252 -1585.8252 -0.011270955 0.0028362283 -0.051502033 0.01485294 -1585.8252 0 1623100 -1585.8252 -1585.8252 0.0016635911 0.0015927903 0.0016032968 0.001794686 -1585.8252 0 1623125 -1585.8252 -1585.8252 -2.6384756e-06 -3.2104758e-05 1.5361875e-05 8.8274565e-06 -1585.8252 0 Loop time of 2.43196 on 1 procs for 759 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 = -1585.81573909 -1585.82516707 -1585.82516707 Force two-norm initial, final = 5.02832 2.42143e-07 Force max component initial, final = 4.75104 5.52078e-08 Final line search alpha, max atom move = 1 5.52078e-08 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7507 | 1.7507 | 1.7507 | 0.0 | 71.99 Neigh | 0.35031 | 0.35031 | 0.35031 | 0.0 | 14.40 Comm | 0.066089 | 0.066089 | 0.066089 | 0.0 | 2.72 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.04 Other | | 0.2637 | | | 10.84 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: 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 = 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 : 1623125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623125 -1585.6627 -1585.6627 756.07928 -260.34905 302.56761 2226.0193 -1585.6627 0 1623200 -1585.6656 -1585.6656 -0.74556873 -1.1975428 40.565737 -41.604901 -1585.6656 0 1623300 -1585.6656 -1585.6656 -0.93979622 -0.0080011498 -0.96663024 -1.8447573 -1585.6656 0 1623400 -1585.6656 -1585.6656 0.63072141 -0.32897373 0.20448137 2.0166566 -1585.6656 0 1623500 -1585.6656 -1585.6656 0.0033571074 -0.007602301 0.017800561 -0.00012693792 -1585.6656 0 1623600 -1585.6656 -1585.6656 0.041769332 -0.061694163 0.12867808 0.058324082 -1585.6656 0 1623700 -1585.6656 -1585.6656 0.017483529 0.020043569 0.013947203 0.018459815 -1585.6656 0 1623800 -1585.6656 -1585.6656 0.093740706 0.16247139 -0.03858425 0.15733498 -1585.6656 0 1623814 -1585.6656 -1585.6656 0.033743364 0.036101356 0.028288984 0.036839752 -1585.6656 0 Loop time of 1.67594 on 1 procs for 689 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 = -1585.66274678 -1585.66560975 -1585.66560975 Force two-norm initial, final = 2.70338 0.000104539 Force max component initial, final = 2.56465 4.2444e-05 Final line search alpha, max atom move = 1 4.2444e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1529 | 1.1529 | 1.1529 | 0.0 | 68.79 Neigh | 0.30288 | 0.30288 | 0.30288 | 0.0 | 18.07 Comm | 0.078238 | 0.078238 | 0.078238 | 0.0 | 4.67 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.05 Other | | 0.141 | | | 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 = 129 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 : 1623814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623814 -1585.6364 -1585.6364 127.2775 -90.359619 55.787886 416.40424 -1585.6364 0 1623900 -1585.6365 -1585.6365 11.992604 32.095643 -7.0475997 10.929768 -1585.6365 0 1624000 -1585.6365 -1585.6365 -0.02635364 -0.011171648 -0.037735162 -0.030154112 -1585.6365 0 1624100 -1585.6365 -1585.6365 0.021505584 0.047070768 -0.10335533 0.12080131 -1585.6365 0 1624156 -1585.6365 -1585.6365 -0.012714586 -0.032877262 -0.0099462327 0.0046797366 -1585.6365 0 Loop time of 0.990368 on 1 procs for 342 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 = -1585.63635043 -1585.63645203 -1585.63645203 Force two-norm initial, final = 0.513096 4.05024e-05 Force max component initial, final = 0.479792 3.78827e-05 Final line search alpha, max atom move = 1 3.78827e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75145 | 0.75145 | 0.75145 | 0.0 | 75.88 Neigh | 0.054585 | 0.054585 | 0.054585 | 0.0 | 5.51 Comm | 0.043849 | 0.043849 | 0.043849 | 0.0 | 4.43 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.04 Other | | 0.1401 | | | 14.14 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: 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 = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624156 -1585.7367 -1585.7367 -476.21711 182.91332 -197.77875 -1413.7859 -1585.7367 0 1624200 -1585.7378 -1585.7378 51.310321 55.820834 101.55765 -3.4475215 -1585.7378 0 1624300 -1585.7378 -1585.7378 -15.965514 -25.589416 -6.1679014 -16.139224 -1585.7378 0 1624400 -1585.7378 -1585.7378 -0.066655636 -1.4416137 -0.52680533 1.7684522 -1585.7378 0 1624500 -1585.7378 -1585.7378 -0.1264892 -1.2218639 0.77925217 0.063144146 -1585.7378 0 1624600 -1585.7378 -1585.7378 0.17164619 -0.15078037 0.27919 0.38652895 -1585.7378 0 1624700 -1585.7378 -1585.7378 -0.012903965 -0.013844046 -0.039363535 0.014495688 -1585.7378 0 1624800 -1585.7378 -1585.7378 -0.00079708274 -0.0036404599 -0.0045893749 0.0058385865 -1585.7378 0 1624900 -1585.7378 -1585.7378 0.01852206 0.016163095 0.020235637 0.019167447 -1585.7378 0 1625000 -1585.7378 -1585.7378 0.00010331685 0.00028246925 0.00043542129 -0.00040794 -1585.7378 0 1625100 -1585.7378 -1585.7378 3.409172e-07 4.1540831e-07 2.9349511e-07 3.1384817e-07 -1585.7378 0 1625200 -1585.7378 -1585.7378 1.4189246e-07 2.2999144e-07 9.6905046e-08 9.8780902e-08 -1585.7378 0 1625206 -1585.7378 -1585.7378 4.0324672e-09 1.0058288e-08 5.043445e-09 -3.0043315e-09 -1585.7378 0 Loop time of 1.94955 on 1 procs for 1050 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 = -1585.73672772 -1585.73784312 -1585.73784312 Force two-norm initial, final = 1.71458 3.32277e-11 Force max component initial, final = 1.62902 1.15889e-11 Final line search alpha, max atom move = 1 1.15889e-11 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5404 | 1.5404 | 1.5404 | 0.0 | 79.01 Neigh | 0.16297 | 0.16297 | 0.16297 | 0.0 | 8.36 Comm | 0.069782 | 0.069782 | 0.069782 | 0.0 | 3.58 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.05 Other | | 0.1751 | | | 8.98 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: 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 = 120 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625206 -1585.9636 -1585.9636 -993.75703 515.57627 -422.57997 -3074.2674 -1585.9636 0 1625300 -1585.9692 -1585.9692 -14.336965 56.020991 -149.64133 50.60944 -1585.9692 0 1625400 -1585.9692 -1585.9692 -6.4801356 0.61377113 -10.485497 -9.5686806 -1585.9692 0 1625500 -1585.9692 -1585.9692 -1.6837056 -0.82110287 1.8722308 -6.1022448 -1585.9692 0 1625600 -1585.9692 -1585.9692 -0.11346186 -0.091228285 -0.12435909 -0.12479821 -1585.9692 0 1625700 -1585.9692 -1585.9692 0.075041628 0.065318947 0.061694742 0.098111195 -1585.9692 0 1625800 -1585.9692 -1585.9692 -0.0050575383 -0.010386229 -0.009405845 0.0046194589 -1585.9692 0 1625900 -1585.9692 -1585.9692 -0.012457151 -0.0048885599 -0.0049164022 -0.02756649 -1585.9692 0 1626000 -1585.9692 -1585.9692 5.9953443e-06 -3.9793397e-05 5.6395875e-05 1.3835556e-06 -1585.9692 0 1626100 -1585.9692 -1585.9692 1.2847047e-07 1.1414043e-06 -7.0146079e-07 -5.4532097e-08 -1585.9692 0 1626200 -1585.9692 -1585.9692 9.8130327e-09 -7.8303795e-08 7.3176888e-09 1.004252e-07 -1585.9692 0 1626214 -1585.9692 -1585.9692 1.9647147e-10 5.4000685e-09 -6.6848076e-09 1.8741535e-09 -1585.9692 0 Loop time of 2.01933 on 1 procs for 1008 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 = -1585.96357216 -1585.96923775 -1585.96923775 Force two-norm initial, final = 3.75574 4.89722e-11 Force max component initial, final = 3.54211 1.39637e-11 Final line search alpha, max atom move = 1 1.39637e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5502 | 1.5502 | 1.5502 | 0.0 | 76.77 Neigh | 0.2206 | 0.2206 | 0.2206 | 0.0 | 10.92 Comm | 0.075308 | 0.075308 | 0.075308 | 0.0 | 3.73 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.05 Other | | 0.1719 | | | 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: 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 = 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 : 1626214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626214 -1586.316 -1586.316 -1575.9265 660.43309 -656.69954 -4731.5131 -1586.316 0 1626300 -1586.3294 -1586.3294 -43.477239 -148.35462 -84.622797 102.5457 -1586.3294 0 1626400 -1586.3296 -1586.3296 -21.081303 -21.661861 -16.899774 -24.682273 -1586.3296 0 1626500 -1586.3296 -1586.3296 0.36140905 0.19649964 -0.45143139 1.3391589 -1586.3296 0 1626600 -1586.3296 -1586.3296 -0.2831051 -1.0098584 -0.38095533 0.5414984 -1586.3296 0 1626700 -1586.3296 -1586.3296 0.1352047 0.27603203 0.0065872986 0.12299478 -1586.3296 0 1626800 -1586.3296 -1586.3296 -0.02123448 -0.1171917 0.1080692 -0.054580946 -1586.3296 0 1626900 -1586.3296 -1586.3296 -0.0047741236 -0.013654022 0.094000623 -0.094668972 -1586.3296 0 1627000 -1586.3296 -1586.3296 -0.0070362939 -0.010344616 -0.007921925 -0.0028423409 -1586.3296 0 1627100 -1586.3296 -1586.3296 -9.4778676e-05 0.0002314864 -0.0007453183 0.00022949588 -1586.3296 0 1627200 -1586.3296 -1586.3296 -9.5733751e-06 1.6265702e-06 -1.5415174e-05 -1.4931522e-05 -1586.3296 0 1627300 -1586.3296 -1586.3296 -3.0100962e-08 2.9806545e-07 -7.8236089e-07 3.9399256e-07 -1586.3296 0 1627336 -1586.3296 -1586.3296 -1.0585894e-08 -7.0372402e-09 1.900754e-08 -4.3727983e-08 -1586.3296 0 Loop time of 2.59558 on 1 procs for 1122 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 = -1586.31595758 -1586.32960569 -1586.32960569 Force two-norm initial, final = 5.75865 6.27279e-11 Force max component initial, final = 5.4509 5.0377e-11 Final line search alpha, max atom move = 1 5.0377e-11 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0103 | 2.0103 | 2.0103 | 0.0 | 77.45 Neigh | 0.29003 | 0.29003 | 0.29003 | 0.0 | 11.17 Comm | 0.091438 | 0.091438 | 0.091438 | 0.0 | 3.52 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0012319 | 0.0012319 | 0.0012319 | 0.0 | 0.05 Other | | 0.2024 | | | 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: 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 = 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 : 1627336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627336 -1586.7918 -1586.7918 -2078.6489 849.22823 -863.55941 -6221.6154 -1586.7918 0 1627400 -1586.8156 -1586.8156 -337.73301 37.991583 -200.22586 -850.96476 -1586.8156 0 1627500 -1586.816 -1586.816 -3.122149 -14.21641 -7.4018409 12.251804 -1586.816 0 1627600 -1586.8161 -1586.8161 33.690618 -1.1080736 38.867321 63.312607 -1586.8161 0 1627700 -1586.8161 -1586.8161 -1.0516228 -2.176308 1.2172295 -2.19579 -1586.8161 0 1627800 -1586.8161 -1586.8161 1.7343587 2.292773 1.3939733 1.5163297 -1586.8161 0 1627900 -1586.8161 -1586.8161 0.5155167 0.019993779 0.80994294 0.71661339 -1586.8161 0 1628000 -1586.8161 -1586.8161 0.25967121 0.055019971 0.48890069 0.23509297 -1586.8161 0 1628100 -1586.8161 -1586.8161 -0.060723159 0.026315828 -0.52531273 0.31682743 -1586.8161 0 1628200 -1586.8161 -1586.8161 0.015205071 -0.016531371 0.0015935345 0.06055305 -1586.8161 0 1628300 -1586.8161 -1586.8161 -0.00061888478 0.0022278914 0.0032730581 -0.0073576038 -1586.8161 0 1628400 -1586.8161 -1586.8161 -0.041575856 -0.046173811 -0.033177481 -0.045376275 -1586.8161 0 1628500 -1586.8161 -1586.8161 -9.1874092e-06 -1.2247101e-05 -9.6506614e-06 -5.664465e-06 -1586.8161 0 1628584 -1586.8161 -1586.8161 1.12359e-07 8.7642477e-08 2.2361357e-07 2.5820945e-08 -1586.8161 0 Loop time of 2.7216 on 1 procs for 1248 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 = -1586.79176236 -1586.81605687 -1586.81605687 Force two-norm initial, final = 7.57345 3.68321e-10 Force max component initial, final = 7.16622 2.57507e-10 Final line search alpha, max atom move = 1 2.57507e-10 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0627 | 2.0627 | 2.0627 | 0.0 | 75.79 Neigh | 0.22591 | 0.22591 | 0.22591 | 0.0 | 8.30 Comm | 0.11363 | 0.11363 | 0.11363 | 0.0 | 4.18 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.01 Modify | 0.0013242 | 0.0013242 | 0.0013242 | 0.0 | 0.05 Other | | 0.3177 | | | 11.67 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: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 210 Dangerous builds = 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 : 1628584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628584 -1587.3834 -1587.3834 -2535.1986 1057.2741 -1083.1609 -7579.7091 -1587.3834 0 1628600 -1587.4144 -1587.4144 -2888.4704 -1663.175 -4511.2148 -2491.0215 -1587.4144 0 1628700 -1587.4201 -1587.4201 39.110542 -18.481517 -79.806583 215.61973 -1587.4201 0 1628800 -1587.4201 -1587.4201 18.282916 3.6350082 47.747308 3.4664308 -1587.4201 0 1628900 -1587.4201 -1587.4201 1.008696 4.8399835 -2.0788916 0.26499602 -1587.4201 0 1629000 -1587.4201 -1587.4201 -0.12202482 -0.23684407 0.14296016 -0.27219055 -1587.4201 0 1629100 -1587.4201 -1587.4201 -0.33880428 -0.75444092 0.11180694 -0.37377886 -1587.4201 0 1629200 -1587.4201 -1587.4201 0.061076974 0.050580957 0.11907433 0.013575639 -1587.4201 0 1629300 -1587.4201 -1587.4201 0.011502302 -0.019669287 -0.0022852551 0.056461448 -1587.4201 0 1629400 -1587.4201 -1587.4201 -6.076966e-05 -2.5467396e-05 -8.5141972e-05 -7.1699611e-05 -1587.4201 0 1629487 -1587.4201 -1587.4201 6.9050745e-09 -6.0326971e-08 -4.0635036e-08 1.2167723e-07 -1587.4201 0 Loop time of 1.92795 on 1 procs for 903 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 = -1587.38344661 -1587.42009757 -1587.42009757 Force two-norm initial, final = 9.2347 7.67899e-10 Force max component initial, final = 8.72836 1.6733e-10 Final line search alpha, max atom move = 1 1.6733e-10 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5276 | 1.5276 | 1.5276 | 0.0 | 79.23 Neigh | 0.17867 | 0.17867 | 0.17867 | 0.0 | 9.27 Comm | 0.073174 | 0.073174 | 0.073174 | 0.0 | 3.80 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.05 Other | | 0.1474 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1629487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629487 -1588.0736 -1588.0736 -2894.9605 1265.8652 -1323.1256 -8627.6209 -1588.0736 0 1629500 -1588.1128 -1588.1128 345.53059 702.87415 230.3403 103.37731 -1588.1128 0 1629600 -1588.1218 -1588.1218 -39.348887 -451.72936 148.59482 185.08788 -1588.1218 0 1629700 -1588.1221 -1588.1221 3.1305713 2.0035398 7.0059617 0.38221228 -1588.1221 0 1629800 -1588.1221 -1588.1221 1.5454237 3.9967062 0.14548122 0.49408357 -1588.1221 0 1629900 -1588.1221 -1588.1221 -1.9853321 -2.7496706 -1.6874197 -1.5189059 -1588.1221 0 1630000 -1588.1221 -1588.1221 -0.40822473 -0.33689927 0.22629402 -1.1140689 -1588.1221 0 1630100 -1588.1221 -1588.1221 -0.21361675 -0.38817207 -0.97899849 0.72632031 -1588.1221 0 1630200 -1588.1221 -1588.1221 0.0076045252 0.0092713304 0.037072751 -0.023530506 -1588.1221 0 1630300 -1588.1221 -1588.1221 -0.0070362434 -0.0160201 -0.00043227014 -0.0046563597 -1588.1221 0 1630400 -1588.1221 -1588.1221 -0.00019099268 -0.00031198672 -0.00025139835 -9.5929752e-06 -1588.1221 0 1630500 -1588.1221 -1588.1221 -8.4329123e-05 -8.1941717e-05 -0.00014582327 -2.5222383e-05 -1588.1221 0 1630600 -1588.1221 -1588.1221 -7.1869148e-07 9.3414168e-07 4.9097111e-06 -7.9999272e-06 -1588.1221 0 1630650 -1588.1221 -1588.1221 -2.6762989e-07 -5.1393587e-08 -1.0976892e-07 -6.4172715e-07 -1588.1221 0 Loop time of 2.41943 on 1 procs for 1163 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 = -1588.07362774 -1588.12208391 -1588.12208391 Force two-norm initial, final = 10.5378 7.56298e-10 Force max component initial, final = 9.9321 7.38784e-10 Final line search alpha, max atom move = 1 7.38784e-10 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9176 | 1.9176 | 1.9176 | 0.0 | 79.26 Neigh | 0.20733 | 0.20733 | 0.20733 | 0.0 | 8.57 Comm | 0.07287 | 0.07287 | 0.07287 | 0.0 | 3.01 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Modify | 0.0012672 | 0.0012672 | 0.0012672 | 0.0 | 0.05 Other | | 0.2201 | | | 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: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 180 Dangerous builds = 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 : 1630650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630650 -1588.8284 -1588.8284 -3183.3923 1337.6035 -1546.8883 -9340.8921 -1588.8284 0 1630700 -1588.8818 -1588.8818 -80.676257 195.03291 238.0515 -675.11318 -1588.8818 0 1630800 -1588.8849 -1588.8849 -195.60172 -144.18526 -455.09022 12.470316 -1588.8849 0 1630900 -1588.8849 -1588.8849 -2.7896723 0.78752788 -6.9456535 -2.2108914 -1588.8849 0 1631000 -1588.8849 -1588.8849 0.99447549 1.3478262 -0.5425086 2.1781088 -1588.8849 0 1631100 -1588.8849 -1588.8849 -1.2928212 -0.45266901 -1.8161815 -1.609613 -1588.8849 0 1631200 -1588.8849 -1588.8849 0.81980541 -0.70194554 3.8762524 -0.71489066 -1588.8849 0 1631300 -1588.8849 -1588.8849 0.71959948 0.026903452 -0.47973187 2.6116269 -1588.8849 0 1631400 -1588.8849 -1588.8849 -0.046227444 -0.12251671 0.51110451 -0.52727013 -1588.8849 0 1631432 -1588.8849 -1588.8849 0.044623693 -0.028368167 0.089139999 0.073099247 -1588.8849 0 Loop time of 2.41661 on 1 procs for 782 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 = -1588.82840019 -1588.8849418 -1588.8849418 Force two-norm initial, final = 11.4147 0.000187908 Force max component initial, final = 10.7496 0.000102553 Final line search alpha, max atom move = 1 0.000102553 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5365 | 1.5365 | 1.5365 | 0.0 | 63.58 Neigh | 0.53016 | 0.53016 | 0.53016 | 0.0 | 21.94 Comm | 0.11466 | 0.11466 | 0.11466 | 0.0 | 4.74 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.03 Other | | 0.2343 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 276 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631432 -1589.5848 -1589.5848 -3039.7904 1502.6139 -1658.035 -8963.95 -1589.5848 0 1631500 -1589.6373 -1589.6373 -287.30128 -380.91837 -792.87577 311.8903 -1589.6373 0 1631600 -1589.6389 -1589.6389 26.125273 21.505335 -22.14437 79.014855 -1589.6389 0 1631700 -1589.6389 -1589.6389 -3.6185733 -1.7614852 2.3919988 -11.486234 -1589.6389 0 1631800 -1589.6389 -1589.6389 -1.1995404 -4.1466716 -1.1207122 1.6687626 -1589.6389 0 1631900 -1589.6389 -1589.6389 0.41938585 -0.35289707 0.58432715 1.0267275 -1589.6389 0 1632000 -1589.6389 -1589.6389 0.72956453 0.49437133 0.4060214 1.2883009 -1589.6389 0 1632100 -1589.6389 -1589.6389 0.21338095 0.51909661 0.094203098 0.02684314 -1589.6389 0 1632200 -1589.6389 -1589.6389 0.0022463327 -0.00035543677 -0.002654873 0.009749308 -1589.6389 0 1632300 -1589.6389 -1589.6389 0.00025689824 0.0026359974 -0.0010132559 -0.00085204684 -1589.6389 0 1632328 -1589.6389 -1589.6389 2.6527214e-05 -0.00010008977 7.1289016e-05 0.00010838239 -1589.6389 0 Loop time of 2.31833 on 1 procs for 896 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 = -1589.58477474 -1589.63893768 -1589.63893768 Force two-norm initial, final = 11.0404 3.61834e-07 Force max component initial, final = 10.3121 1.2469e-07 Final line search alpha, max atom move = 1 1.2469e-07 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7049 | 1.7049 | 1.7049 | 0.0 | 73.54 Neigh | 0.24011 | 0.24011 | 0.24011 | 0.0 | 10.36 Comm | 0.091163 | 0.091163 | 0.091163 | 0.0 | 3.93 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.04 Other | | 0.2809 | | | 12.12 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: 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 = 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 : 1632328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632328 -1590.2383 -1590.2383 -2626.4523 1514.2414 -1698.9943 -7694.6042 -1590.2383 0 1632400 -1590.2761 -1590.2761 -408.11611 -309.70329 -150.67377 -763.97128 -1590.2761 0 1632500 -1590.2777 -1590.2777 -27.667103 -82.847181 2.0814674 -2.2355943 -1590.2777 0 1632600 -1590.2777 -1590.2777 -6.3781908 -4.1429611 -16.433204 1.4415929 -1590.2777 0 1632700 -1590.2777 -1590.2777 11.369281 10.144031 19.349518 4.6142948 -1590.2777 0 1632800 -1590.2777 -1590.2777 0.06976267 0.23832968 -0.86128048 0.83223882 -1590.2777 0 1632900 -1590.2777 -1590.2777 -0.08568143 -0.5208652 -0.12586962 0.38969053 -1590.2777 0 1633000 -1590.2777 -1590.2777 -0.027233831 -0.47347825 0.043804773 0.34797198 -1590.2777 0 1633095 -1590.2777 -1590.2777 -0.22882603 0.14479022 -0.61681555 -0.21445275 -1590.2777 0 Loop time of 2.88697 on 1 procs for 767 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 = -1590.23834668 -1590.27773141 -1590.27773141 Force two-norm initial, final = 9.57524 0.000782495 Force max component initial, final = 8.84882 0.000709214 Final line search alpha, max atom move = 1 0.000709214 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9763 | 1.9763 | 1.9763 | 0.0 | 68.45 Neigh | 0.53186 | 0.53186 | 0.53186 | 0.0 | 18.42 Comm | 0.13039 | 0.13039 | 0.13039 | 0.0 | 4.52 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.03 Other | | 0.2473 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 274 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633095 -1590.6503 -1590.6503 -1571.5831 1538.3875 -1560.2792 -4692.8576 -1590.6503 0 1633100 -1590.6602 -1590.6602 -439.94975 1506.516 -1966.8696 -859.49561 -1590.6602 0 1633200 -1590.6652 -1590.6652 64.897427 -5.0728793 166.76303 33.002128 -1590.6652 0 1633300 -1590.6653 -1590.6653 -1.866159 1.5759423 -2.6664837 -4.5079355 -1590.6653 0 1633400 -1590.6653 -1590.6653 2.7347749 2.591721 1.9765546 3.6360491 -1590.6653 0 1633500 -1590.6653 -1590.6653 0.17417317 -0.067650123 0.47380862 0.11636102 -1590.6653 0 1633600 -1590.6653 -1590.6653 -0.055901751 -0.014397774 -0.033957743 -0.11934974 -1590.6653 0 1633665 -1590.6653 -1590.6653 0.012152841 -0.096544721 -0.0077611295 0.14076437 -1590.6653 0 Loop time of 1.86393 on 1 procs for 570 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 = -1590.65032879 -1590.66526296 -1590.66526296 Force two-norm initial, final = 6.16405 0.000204518 Force max component initial, final = 5.39527 0.000161842 Final line search alpha, max atom move = 1 0.000161842 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2469 | 1.2469 | 1.2469 | 0.0 | 66.90 Neigh | 0.38801 | 0.38801 | 0.38801 | 0.0 | 20.82 Comm | 0.041745 | 0.041745 | 0.041745 | 0.0 | 2.24 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.03 Other | | 0.1865 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 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 : 1633665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633665 -1590.6785 -1590.6785 -51.471943 1387.1561 -1279.0883 -262.4837 -1590.6785 0 1633700 -1590.6786 -1590.6786 5.2151355 -2.9509217 9.3132735 9.2830547 -1590.6786 0 1633800 -1590.6786 -1590.6786 0.88250547 0.53345059 0.94292658 1.1711392 -1590.6786 0 1633900 -1590.6786 -1590.6786 0.48692229 0.13538889 0.40763186 0.91774612 -1590.6786 0 1634000 -1590.6786 -1590.6786 0.043130571 0.11161723 -0.08320528 0.10097977 -1590.6786 0 1634100 -1590.6786 -1590.6786 0.39369504 0.37886504 0.44912742 0.35309265 -1590.6786 0 1634200 -1590.6786 -1590.6786 -0.0032596545 -0.021474017 -0.012431274 0.024126328 -1590.6786 0 1634300 -1590.6786 -1590.6786 -0.00053505909 -0.00063043852 0.00054843691 -0.0015231757 -1590.6786 0 1634400 -1590.6786 -1590.6786 4.9352102e-06 7.1242194e-05 9.4865062e-05 -0.00015130163 -1590.6786 0 1634500 -1590.6786 -1590.6786 -3.0010235e-08 -2.090329e-08 -6.8898283e-09 -6.2237586e-08 -1590.6786 0 1634555 -1590.6786 -1590.6786 6.908358e-09 2.5314759e-09 -9.504577e-10 1.9144056e-08 -1590.6786 0 Loop time of 1.64365 on 1 procs for 890 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 = -1590.67845639 -1590.67864799 -1590.67864799 Force two-norm initial, final = 2.19158 5.24468e-11 Force max component initial, final = 1.59452 2.20061e-11 Final line search alpha, max atom move = 1 2.20061e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3402 | 1.3402 | 1.3402 | 0.0 | 81.54 Neigh | 0.073816 | 0.073816 | 0.073816 | 0.0 | 4.49 Comm | 0.052152 | 0.052152 | 0.052152 | 0.0 | 3.17 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.05 Other | | 0.1764 | | | 10.73 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: 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 = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634555 -1590.2604 -1590.2604 1817.1778 1138.9949 -804.30788 5116.8463 -1590.2604 0 1634600 -1590.2755 -1590.2755 22.900331 129.89204 -303.42739 242.23634 -1590.2755 0 1634700 -1590.2761 -1590.2761 -29.641296 13.082077 -85.397834 -16.608132 -1590.2761 0 1634800 -1590.2761 -1590.2761 -8.8922004 -18.725959 1.777711 -9.7283532 -1590.2761 0 1634900 -1590.2761 -1590.2761 -0.24703447 0.43009777 -0.83209688 -0.3391043 -1590.2761 0 1635000 -1590.2761 -1590.2761 -0.051411571 -0.033369498 -0.031289391 -0.089575824 -1590.2761 0 1635100 -1590.2761 -1590.2761 -0.0032980798 -0.00093884922 -0.0071339534 -0.0018214366 -1590.2761 0 1635200 -1590.2761 -1590.2761 0.0025480353 -0.0063640658 0.0090574562 0.0049507154 -1590.2761 0 1635300 -1590.2761 -1590.2761 -4.7677521e-05 -8.4896405e-05 -1.1639737e-05 -4.6496421e-05 -1590.2761 0 1635376 -1590.2761 -1590.2761 8.5026219e-08 -1.2104702e-07 2.6460653e-07 1.1151914e-07 -1590.2761 0 Loop time of 1.71054 on 1 procs for 821 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 = -1590.26037091 -1590.27612783 -1590.27612783 Force two-norm initial, final = 6.33721 3.76846e-10 Force max component initial, final = 5.88173 3.04229e-10 Final line search alpha, max atom move = 1 3.04229e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.243 | 1.243 | 1.243 | 0.0 | 72.67 Neigh | 0.23091 | 0.23091 | 0.23091 | 0.0 | 13.50 Comm | 0.062856 | 0.062856 | 0.062856 | 0.0 | 3.67 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.05 Other | | 0.1727 | | | 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: 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 = 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 : 1635376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635376 -1589.4672 -1589.4672 3483.3264 702.75974 -256.85641 10004.076 -1589.4672 0 1635400 -1589.5193 -1589.5193 -109.51185 660.00587 -343.14745 -645.39396 -1589.5193 0 1635500 -1589.5247 -1589.5247 24.474479 -19.325047 72.929681 19.818804 -1589.5247 0 1635600 -1589.5248 -1589.5248 1.2208631 -3.5538021 0.23292522 6.9834661 -1589.5248 0 1635700 -1589.5248 -1589.5248 3.6278121 -8.3197732 36.216901 -17.013691 -1589.5248 0 1635800 -1589.5248 -1589.5248 -1.7244801 -0.53005605 -2.7964201 -1.8469643 -1589.5248 0 1635900 -1589.5248 -1589.5248 0.10199599 0.030069256 0.12623804 0.14968068 -1589.5248 0 1636000 -1589.5248 -1589.5248 -0.28180167 -0.26532924 -0.14745047 -0.4326253 -1589.5248 0 1636100 -1589.5248 -1589.5248 0.029670741 -0.027706854 0.06551318 0.051205899 -1589.5248 0 1636186 -1589.5248 -1589.5248 -0.0012604847 0.040704286 0.021479245 -0.065964985 -1589.5248 0 Loop time of 1.73109 on 1 procs for 810 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 = -1589.46724125 -1589.52481291 -1589.52481291 Force two-norm initial, final = 12.0229 9.28999e-05 Force max component initial, final = 11.5015 7.58333e-05 Final line search alpha, max atom move = 1 7.58333e-05 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2244 | 1.2244 | 1.2244 | 0.0 | 70.73 Neigh | 0.28679 | 0.28679 | 0.28679 | 0.0 | 16.57 Comm | 0.05928 | 0.05928 | 0.05928 | 0.0 | 3.42 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.016557 | 0.016557 | 0.016557 | 0.0 | 0.96 Other | | 0.1439 | | | 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: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 244 Dangerous builds = 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 : 1636186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636186 -1588.4623 -1588.4623 4592.5285 133.99112 159.10994 13484.484 -1588.4623 0 1636200 -1588.5434 -1588.5434 -1976.5114 1111.6616 -3680.3778 -3360.8181 -1588.5434 0 1636300 -1588.5609 -1588.5609 -527.06612 -582.25542 -654.77157 -344.17137 -1588.5609 0 1636400 -1588.5615 -1588.5615 -2.1114891 -12.521858 3.810815 2.3765758 -1588.5615 0 1636500 -1588.5615 -1588.5615 -2.2070162 -2.5669233 -2.1971199 -1.8570053 -1588.5615 0 1636600 -1588.5615 -1588.5615 0.59653309 -0.62665813 -0.20096923 2.6172266 -1588.5615 0 1636700 -1588.5615 -1588.5615 -0.0067952451 -0.5413243 0.46375301 0.057185559 -1588.5615 0 1636800 -1588.5615 -1588.5615 0.084858228 0.58488272 0.1627074 -0.49301544 -1588.5615 0 1636826 -1588.5615 -1588.5615 0.093510592 -0.21184044 0.1951884 0.29718382 -1588.5615 0 Loop time of 1.40642 on 1 procs for 640 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 = -1588.46229617 -1588.56146923 -1588.56146923 Force two-norm initial, final = 16.1527 0.000509213 Force max component initial, final = 15.508 0.000341752 Final line search alpha, max atom move = 1 0.000341752 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9514 | 0.9514 | 0.9514 | 0.0 | 67.65 Neigh | 0.26446 | 0.26446 | 0.26446 | 0.0 | 18.80 Comm | 0.050617 | 0.050617 | 0.050617 | 0.0 | 3.60 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.05 Other | | 0.1391 | | | 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: 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 = 239 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 : 1636826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636826 -1587.4033 -1587.4033 5017.102 -325.6381 395.67568 14981.269 -1587.4033 0 1636900 -1587.5211 -1587.5211 90.195435 149.07706 16.69046 104.81879 -1587.5211 0 1637000 -1587.5222 -1587.5222 -133.38719 25.673451 -288.04416 -137.79085 -1587.5222 0 1637100 -1587.5223 -1587.5223 52.714786 100.39225 19.147961 38.604146 -1587.5223 0 1637200 -1587.5223 -1587.5223 0.59595115 -0.052380856 7.7628737 -5.9226394 -1587.5223 0 1637300 -1587.5223 -1587.5223 -0.10480946 -0.47402617 0.2183848 -0.058786999 -1587.5223 0 1637377 -1587.5223 -1587.5223 0.028766544 -0.073508701 0.052752347 0.10705599 -1587.5223 0 Loop time of 1.37964 on 1 procs for 551 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 = -1587.40329891 -1587.52233681 -1587.52233681 Force two-norm initial, final = 17.9506 0.000236967 Force max component initial, final = 17.237 0.000123167 Final line search alpha, max atom move = 1 0.000123167 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92193 | 0.92193 | 0.92193 | 0.0 | 66.82 Neigh | 0.29979 | 0.29979 | 0.29979 | 0.0 | 21.73 Comm | 0.054921 | 0.054921 | 0.054921 | 0.0 | 3.98 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.04 Other | | 0.1023 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 199 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 : 1637377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637377 -1586.3877 -1586.3877 4990.8792 -600.40185 507.87067 15065.169 -1586.3877 0 1637400 -1586.4941 -1586.4941 -357.15495 -500.49952 -264.77907 -306.18626 -1586.4941 0 1637500 -1586.505 -1586.505 65.017908 -183.32536 375.41938 2.9596989 -1586.505 0 1637600 -1586.5055 -1586.5055 -2.7973573 3.4932505 -16.189068 4.3037455 -1586.5055 0 1637700 -1586.5055 -1586.5055 60.451548 111.35792 90.94371 -20.946986 -1586.5055 0 1637800 -1586.5055 -1586.5055 1.2178866 -0.17127834 2.7119896 1.1129485 -1586.5055 0 1637900 -1586.5055 -1586.5055 0.54086077 0.52961072 0.043169827 1.0498018 -1586.5055 0 1638000 -1586.5055 -1586.5055 0.66301505 1.3931782 0.18132735 0.41453957 -1586.5055 0 1638100 -1586.5055 -1586.5055 0.41328523 0.077962734 1.3068244 -0.14493142 -1586.5055 0 1638200 -1586.5055 -1586.5055 0.30859945 0.43596729 0.0003929294 0.48943812 -1586.5055 0 1638300 -1586.5055 -1586.5055 0.016446054 -0.013496618 0.052260852 0.010573929 -1586.5055 0 1638400 -1586.5055 -1586.5055 0.00013381595 0.0001649328 -0.00051510208 0.00075161714 -1586.5055 0 1638500 -1586.5055 -1586.5055 -4.9377207e-07 -6.956852e-07 -4.1566658e-07 -3.6996442e-07 -1586.5055 0 1638600 -1586.5055 -1586.5055 -1.7671647e-07 4.8034036e-08 -2.8560515e-07 -2.925783e-07 -1586.5055 0 1638668 -1586.5055 -1586.5055 1.0329612e-07 2.0723124e-07 5.0020727e-09 9.765506e-08 -1586.5055 0 Loop time of 3.05876 on 1 procs for 1291 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 = -1586.38773902 -1586.50550326 -1586.50550326 Force two-norm initial, final = 18.0526 2.68293e-10 Force max component initial, final = 17.3421 2.38699e-10 Final line search alpha, max atom move = 1 2.38699e-10 Iterations, force evaluations = 1291 2582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3834 | 2.3834 | 2.3834 | 0.0 | 77.92 Neigh | 0.30332 | 0.30332 | 0.30332 | 0.0 | 9.92 Comm | 0.096558 | 0.096558 | 0.096558 | 0.0 | 3.16 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.01 Modify | 0.0013406 | 0.0013406 | 0.0013406 | 0.0 | 0.04 Other | | 0.2738 | | | 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: 59543 ave 59543 max 59543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59543 Ave neighs/atom = 513.302 Neighbor list builds = 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 : 1638668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638668 -1585.4677 -1585.4677 4630.061 -783.64416 548.93872 14124.889 -1585.4677 0 1638700 -1585.5635 -1585.5635 314.35251 -259.81901 1458.7123 -255.83574 -1585.5635 0 1638800 -1585.5705 -1585.5705 27.360883 42.947713 113.28795 -74.153013 -1585.5705 0 1638900 -1585.5706 -1585.5706 -77.975232 -72.085232 17.518633 -179.3591 -1585.5706 0 1639000 -1585.5706 -1585.5706 2.7304335 4.0767033 3.1592313 0.95536606 -1585.5706 0 1639100 -1585.5707 -1585.5707 -4.9530072 -9.8080853 1.1403589 -6.1912952 -1585.5707 0 1639200 -1585.5707 -1585.5707 -8.0130956 -13.215195 -14.63647 3.8123789 -1585.5707 0 1639300 -1585.5707 -1585.5707 -1.3009702 0.72089666 -0.54985156 -4.0739556 -1585.5707 0 1639400 -1585.5707 -1585.5707 0.0001100581 -0.012059455 0.01464435 -0.002254721 -1585.5707 0 1639500 -1585.5707 -1585.5707 2.0171373e-05 0.00013734279 -0.0001066573 2.9828627e-05 -1585.5707 0 1639600 -1585.5707 -1585.5707 8.7088725e-08 1.4523832e-07 1.4876343e-07 -3.2735573e-08 -1585.5707 0 1639621 -1585.5707 -1585.5707 -9.2541939e-08 -1.0957063e-07 -3.5735802e-08 -1.3231939e-07 -1585.5707 0 Loop time of 2.96279 on 1 procs for 953 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 = -1585.46774574 -1585.57065668 -1585.57065668 Force two-norm initial, final = 16.9314 2.29417e-10 Force max component initial, final = 16.2679 1.5239e-10 Final line search alpha, max atom move = 1 1.5239e-10 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.131 | 2.131 | 2.131 | 0.0 | 71.93 Neigh | 0.41232 | 0.41232 | 0.41232 | 0.0 | 13.92 Comm | 0.12956 | 0.12956 | 0.12956 | 0.0 | 4.37 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.04 Other | | 0.2885 | | | 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: 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 = 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 : 1639621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639621 -1584.6685 -1584.6685 4102.8851 -852.77349 484.91583 12676.513 -1584.6685 0 1639700 -1584.749 -1584.749 -125.06424 198.71004 19.169637 -593.07239 -1584.749 0 1639800 -1584.7504 -1584.7504 -12.103747 -5.5183435 -19.859123 -10.933775 -1584.7504 0 1639900 -1584.7504 -1584.7504 -2.7128776 10.378377 -15.189601 -3.3274088 -1584.7504 0 1640000 -1584.7504 -1584.7504 2.2086163 1.4483818 -1.4378057 6.6152727 -1584.7504 0 1640100 -1584.7504 -1584.7504 -0.014310902 -0.13920426 0.094283966 0.0019875872 -1584.7504 0 1640200 -1584.7504 -1584.7504 0.05171643 0.11935655 -0.01835999 0.054152728 -1584.7504 0 1640300 -1584.7504 -1584.7504 -0.0069314646 -0.016118111 0.0084145136 -0.013090797 -1584.7504 0 1640400 -1584.7504 -1584.7504 0.00013281888 -0.00067593153 0.00046460165 0.00060978653 -1584.7504 0 1640427 -1584.7504 -1584.7504 -2.2397392e-05 0.00039059737 -0.00038769893 -7.0090622e-05 -1584.7504 0 Loop time of 1.93671 on 1 procs for 806 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 = -1584.66846066 -1584.75042302 -1584.75042302 Force two-norm initial, final = 15.1913 6.41588e-07 Force max component initial, final = 14.6069 4.50312e-07 Final line search alpha, max atom move = 1 4.50312e-07 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.392 | 1.392 | 1.392 | 0.0 | 71.87 Neigh | 0.24344 | 0.24344 | 0.24344 | 0.0 | 12.57 Comm | 0.096257 | 0.096257 | 0.096257 | 0.0 | 4.97 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.04 Other | | 0.204 | | | 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: 59513 ave 59513 max 59513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59513 Ave neighs/atom = 513.043 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 : 1640427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640427 -1583.9959 -1583.9959 3413.0623 -907.22014 430.03306 10716.374 -1583.9959 0 1640500 -1584.0544 -1584.0544 -247.58331 -697.69395 -417.17935 372.12336 -1584.0544 0 1640600 -1584.0557 -1584.0557 -6.7397102 -9.7793058 -9.6759531 -0.7638717 -1584.0557 0 1640700 -1584.0557 -1584.0557 -27.721256 -26.159676 -36.457699 -20.546395 -1584.0557 0 1640800 -1584.0557 -1584.0557 -1.1565884 10.508056 -6.8293791 -7.148442 -1584.0557 0 1640900 -1584.0557 -1584.0557 -1.3717132 -1.1436387 -1.8564128 -1.115088 -1584.0557 0 1641000 -1584.0557 -1584.0557 -0.6225295 0.40725938 -0.5858891 -1.6889588 -1584.0557 0 1641100 -1584.0557 -1584.0557 0.27786327 0.35988311 0.49787806 -0.024171375 -1584.0557 0 1641200 -1584.0557 -1584.0557 -0.085491784 -0.22689154 0.23577782 -0.26536163 -1584.0557 0 1641300 -1584.0557 -1584.0557 -0.060948375 -0.0033908858 -0.088893397 -0.090560843 -1584.0557 0 1641400 -1584.0557 -1584.0557 -0.016848774 -0.030422695 -0.016342703 -0.0037809239 -1584.0557 0 1641500 -1584.0557 -1584.0557 8.6993552e-05 -0.015029524 0.0167689 -0.0014783953 -1584.0557 0 1641600 -1584.0557 -1584.0557 -2.4605634e-06 -5.8743064e-07 2.9738536e-05 -3.6532795e-05 -1584.0557 0 1641691 -1584.0557 -1584.0557 -7.860803e-08 -6.3453397e-08 -2.0197305e-07 2.9602358e-08 -1584.0557 0 Loop time of 2.36332 on 1 procs for 1264 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 = -1583.99592236 -1584.05571862 -1584.05571862 Force two-norm initial, final = 12.8643 4.4064e-10 Force max component initial, final = 12.3538 2.32916e-10 Final line search alpha, max atom move = 1 2.32916e-10 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8283 | 1.8283 | 1.8283 | 0.0 | 77.36 Neigh | 0.22906 | 0.22906 | 0.22906 | 0.0 | 9.69 Comm | 0.08003 | 0.08003 | 0.08003 | 0.0 | 3.39 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.01 Modify | 0.0012958 | 0.0012958 | 0.0012958 | 0.0 | 0.05 Other | | 0.2243 | | | 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: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 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 : 1641691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641691 -1583.4478 -1583.4478 2785.4525 -816.17923 381.16408 8791.3726 -1583.4478 0 1641700 -1583.478 -1583.478 -1434.3642 1630.0302 -7123.6737 1190.551 -1583.478 0 1641800 -1583.4881 -1583.4881 -0.53214353 38.578104 -52.840529 12.665994 -1583.4881 0 1641900 -1583.4885 -1583.4885 -4.3803879 -10.610732 -3.024618 0.4941859 -1583.4885 0 1642000 -1583.4885 -1583.4885 -14.869962 -15.475203 -22.499162 -6.6355209 -1583.4885 0 1642100 -1583.4885 -1583.4885 2.0125579 1.8090649 2.5737004 1.6549083 -1583.4885 0 1642200 -1583.4885 -1583.4885 -0.28506477 -0.11631491 -0.035860445 -0.70301896 -1583.4885 0 1642300 -1583.4885 -1583.4885 -0.0169548 0.085660255 0.012532862 -0.14905752 -1583.4885 0 1642400 -1583.4885 -1583.4885 0.00067362966 0.023095462 -0.034980549 0.013905977 -1583.4885 0 1642465 -1583.4885 -1583.4885 -0.00030712253 -0.00030193188 -0.00034922105 -0.00027021464 -1583.4885 0 Loop time of 2.04942 on 1 procs for 774 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 = -1583.44784451 -1583.48846386 -1583.48846386 Force two-norm initial, final = 10.5595 1.01538e-06 Force max component initial, final = 10.1387 4.02856e-07 Final line search alpha, max atom move = 1 4.02856e-07 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6145 | 1.6145 | 1.6145 | 0.0 | 78.78 Neigh | 0.21778 | 0.21778 | 0.21778 | 0.0 | 10.63 Comm | 0.06404 | 0.06404 | 0.06404 | 0.0 | 3.12 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.04 Other | | 0.152 | | | 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 191 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 : 1642465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642465 -1583.0213 -1583.0213 2188.8264 -617.29044 286.18009 6897.5895 -1583.0213 0 1642500 -1583.0449 -1583.0449 -224.18283 -309.5805 -302.46176 -60.50622 -1583.0449 0 1642600 -1583.0464 -1583.0464 -128.11777 -133.74393 -145.20098 -105.4084 -1583.0464 0 1642700 -1583.0465 -1583.0465 -1.6559505 6.3020823 -4.4768388 -6.7930951 -1583.0465 0 1642800 -1583.0465 -1583.0465 -0.18044974 3.8632036 4.366407 -8.7709599 -1583.0465 0 1642900 -1583.0465 -1583.0465 1.7418517 1.2404586 1.828377 2.1567195 -1583.0465 0 1643000 -1583.0465 -1583.0465 0.095817483 -1.8246004 0.38303078 1.7290221 -1583.0465 0 1643098 -1583.0465 -1583.0465 -0.011443194 -0.3046723 0.072675595 0.19766712 -1583.0465 0 Loop time of 1.70454 on 1 procs for 633 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 = -1583.02133375 -1583.04646639 -1583.04646639 Force two-norm initial, final = 8.27724 0.000513527 Force max component initial, final = 7.95723 0.000351579 Final line search alpha, max atom move = 1 0.000351579 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2773 | 1.2773 | 1.2773 | 0.0 | 74.93 Neigh | 0.25568 | 0.25568 | 0.25568 | 0.0 | 15.00 Comm | 0.057656 | 0.057656 | 0.057656 | 0.0 | 3.38 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.04 Other | | 0.1131 | | | 6.64 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: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 Neighbor list builds = 196 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643098 -1582.7136 -1582.7136 1531.1995 -549.58285 183.54775 4959.6337 -1582.7136 0 1643100 -1582.7145 -1582.7145 136.66189 615.13123 517.07441 -722.21996 -1582.7145 0 1643200 -1582.7266 -1582.7266 35.367624 25.557384 44.309245 36.236244 -1582.7266 0 1643300 -1582.7268 -1582.7268 21.016589 13.868138 -34.635254 83.816881 -1582.7268 0 1643400 -1582.7268 -1582.7268 9.0333623 10.652047 21.747097 -5.2990569 -1582.7268 0 1643500 -1582.7268 -1582.7268 -0.57195745 -0.85626756 0.62412088 -1.4837257 -1582.7268 0 1643600 -1582.7268 -1582.7268 -0.46933224 -0.51619684 -0.31684009 -0.57495978 -1582.7268 0 1643700 -1582.7268 -1582.7268 -0.071470561 -0.40138261 0.34410284 -0.15713192 -1582.7268 0 1643800 -1582.7268 -1582.7268 0.083900383 0.092406205 0.076133703 0.083161243 -1582.7268 0 1643900 -1582.7268 -1582.7268 -0.00092646605 -0.001334444 0.00075597833 -0.0022009325 -1582.7268 0 1644000 -1582.7268 -1582.7268 8.3510759e-05 0.00014537493 0.00019841844 -9.3261091e-05 -1582.7268 0 1644100 -1582.7268 -1582.7268 3.5269409e-06 5.2558027e-05 -3.8401866e-05 -3.5753382e-06 -1582.7268 0 1644200 -1582.7268 -1582.7268 3.1393513e-07 2.6193564e-07 3.686863e-07 3.1118345e-07 -1582.7268 0 1644208 -1582.7268 -1582.7268 9.1874274e-07 3.2767706e-06 2.5424167e-06 -3.0629591e-06 -1582.7268 0 Loop time of 2.57302 on 1 procs for 1110 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 = -1582.71359328 -1582.72680129 -1582.72680129 Force two-norm initial, final = 5.96236 5.99455e-09 Force max component initial, final = 5.72307 3.78195e-09 Final line search alpha, max atom move = 1 3.78195e-09 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0004 | 2.0004 | 2.0004 | 0.0 | 77.75 Neigh | 0.18997 | 0.18997 | 0.18997 | 0.0 | 7.38 Comm | 0.11689 | 0.11689 | 0.11689 | 0.0 | 4.54 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.0012245 | 0.0012245 | 0.0012245 | 0.0 | 0.05 Other | | 0.2642 | | | 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: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 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 : 1644208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644208 -1582.5208 -1582.5208 963.42929 -343.84287 127.16371 3106.967 -1582.5208 0 1644300 -1582.5259 -1582.5259 -9.0393263 -5.5820508 -6.0079569 -15.527971 -1582.5259 0 1644400 -1582.526 -1582.526 7.3976804 -1.0551612 3.4121402 19.836062 -1582.526 0 1644500 -1582.526 -1582.526 -2.7564421 -2.5662319 -3.2492306 -2.4538637 -1582.526 0 1644600 -1582.526 -1582.526 1.5855324 1.7704021 1.2525401 1.733655 -1582.526 0 1644700 -1582.526 -1582.526 -0.44239431 -0.42472397 -0.42074194 -0.48171701 -1582.526 0 1644800 -1582.526 -1582.526 -4.7876178e-05 0.021466086 -0.059993318 0.038383604 -1582.526 0 1644900 -1582.526 -1582.526 0.042620777 0.051062983 0.10879437 -0.031995019 -1582.526 0 1645000 -1582.526 -1582.526 2.7320179e-05 6.1998618e-06 0.00012468664 -4.8925965e-05 -1582.526 0 1645100 -1582.526 -1582.526 -1.5445169e-05 -3.0944651e-05 -4.1414184e-05 2.6023329e-05 -1582.526 0 1645125 -1582.526 -1582.526 -4.4200496e-06 -4.8245324e-06 -3.1709443e-06 -5.2646721e-06 -1582.526 0 Loop time of 2.06545 on 1 procs for 917 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 = -1582.52076724 -1582.52601623 -1582.52601623 Force two-norm initial, final = 3.73458 9.4681e-09 Force max component initial, final = 3.5859 6.07621e-09 Final line search alpha, max atom move = 1 6.07621e-09 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4562 | 1.4562 | 1.4562 | 0.0 | 70.50 Neigh | 0.29777 | 0.29777 | 0.29777 | 0.0 | 14.42 Comm | 0.089609 | 0.089609 | 0.089609 | 0.0 | 4.34 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.05 Other | | 0.2206 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 152 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645125 -1582.4412 -1582.4412 471.21738 -24.139288 78.152724 1359.6387 -1582.4412 0 1645200 -1582.4421 -1582.4421 20.953474 58.30816 -29.822428 34.37469 -1582.4421 0 1645300 -1582.4422 -1582.4422 -2.7316568 -5.4927462 -3.8567541 1.1545299 -1582.4422 0 1645400 -1582.4422 -1582.4422 -0.081433569 -0.80089609 -0.36230261 0.918898 -1582.4422 0 1645490 -1582.4422 -1582.4422 0.10848052 -0.31680182 0.60915016 0.033093201 -1582.4422 0 Loop time of 0.763028 on 1 procs for 365 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 = -1582.44119817 -1582.44216507 -1582.44216507 Force two-norm initial, final = 1.62226 0.000836628 Force max component initial, final = 1.56941 0.000703172 Final line search alpha, max atom move = 1 0.000703172 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49091 | 0.49091 | 0.49091 | 0.0 | 64.34 Neigh | 0.17487 | 0.17487 | 0.17487 | 0.0 | 22.92 Comm | 0.03153 | 0.03153 | 0.03153 | 0.0 | 4.13 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.05 Other | | 0.06522 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 1645490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645490 -1582.474 -1582.474 -171.02129 27.444905 -29.758251 -510.75053 -1582.474 0 1645500 -1582.4741 -1582.4741 -14.673241 17.450502 166.19534 -227.66557 -1582.4741 0 1645600 -1582.4741 -1582.4741 4.4307901 0.89083557 4.2280176 8.1735171 -1582.4741 0 1645700 -1582.4741 -1582.4741 0.25253942 0.17273279 0.50026293 0.084622549 -1582.4741 0 1645800 -1582.4741 -1582.4741 0.16900605 0.32922723 0.1323576 0.045433309 -1582.4741 0 1645900 -1582.4741 -1582.4741 -0.00085217303 1.3462294e-05 -0.0033720168 0.00080203542 -1582.4741 0 1646000 -1582.4741 -1582.4741 -9.8675969e-06 -7.1520057e-05 9.7372811e-05 -5.5455544e-05 -1582.4741 0 1646072 -1582.4741 -1582.4741 -3.8623022e-07 -1.8616982e-07 6.994767e-07 -1.6719975e-06 -1582.4741 0 Loop time of 1.03526 on 1 procs for 582 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 = -1582.47401058 -1582.47414286 -1582.47414286 Force two-norm initial, final = 0.609031 2.25024e-09 Force max component initial, final = 0.589587 1.93008e-09 Final line search alpha, max atom move = 1 1.93008e-09 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83518 | 0.83518 | 0.83518 | 0.0 | 80.67 Neigh | 0.064897 | 0.064897 | 0.064897 | 0.0 | 6.27 Comm | 0.035828 | 0.035828 | 0.035828 | 0.0 | 3.46 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.06 Other | | 0.09859 | | | 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: 59416 ave 59416 max 59416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59416 Ave neighs/atom = 512.207 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646072 -1582.6194 -1582.6194 -665.75269 244.42271 -64.671817 -2177.009 -1582.6194 0 1646100 -1582.6218 -1582.6218 -114.87161 -164.52503 -150.7973 -29.292482 -1582.6218 0 1646200 -1582.6221 -1582.6221 -39.293889 -37.804165 -46.0364 -34.041103 -1582.6221 0 1646300 -1582.6221 -1582.6221 -2.7627571 -3.057852 -1.1419602 -4.0884592 -1582.6221 0 1646400 -1582.6221 -1582.6221 -0.46148725 0.32668811 -0.90573414 -0.80541572 -1582.6221 0 1646500 -1582.6221 -1582.6221 0.45165984 0.94483577 -0.49550318 0.90564693 -1582.6221 0 1646600 -1582.6221 -1582.6221 0.32183368 -0.072005177 0.20057923 0.83692698 -1582.6221 0 1646700 -1582.6221 -1582.6221 0.26082326 0.20674799 0.14074659 0.43497522 -1582.6221 0 1646799 -1582.6221 -1582.6221 0.055387858 0.50664544 -0.016098386 -0.32438348 -1582.6221 0 Loop time of 2.34805 on 1 procs for 727 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 = -1582.6193945 -1582.62212517 -1582.62212517 Force two-norm initial, final = 2.61667 0.000705793 Force max component initial, final = 2.51299 0.00058478 Final line search alpha, max atom move = 1 0.00058478 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7836 | 1.7836 | 1.7836 | 0.0 | 75.96 Neigh | 0.1998 | 0.1998 | 0.1998 | 0.0 | 8.51 Comm | 0.087595 | 0.087595 | 0.087595 | 0.0 | 3.73 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.03 Other | | 0.2761 | | | 11.76 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: 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 = 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 : 1646799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646799 -1582.8788 -1582.8788 -1194.302 423.89713 -143.22454 -3863.5785 -1582.8788 0 1646800 -1582.8792 -1582.8792 580.42005 923.45293 722.3214 95.485804 -1582.8792 0 1646900 -1582.8875 -1582.8875 -6.6167943 4.1682295 -13.835097 -10.183515 -1582.8875 0 1647000 -1582.8875 -1582.8875 5.8566177 -0.96226953 13.715948 4.8161746 -1582.8875 0 1647100 -1582.8875 -1582.8875 -11.634795 -13.613684 -14.601083 -6.6896183 -1582.8875 0 1647200 -1582.8875 -1582.8875 -0.31426955 -0.43943706 -0.15636572 -0.34700587 -1582.8875 0 1647300 -1582.8875 -1582.8875 -1.211693 0.75778544 -2.329715 -2.0631495 -1582.8875 0 1647400 -1582.8875 -1582.8875 0.007100105 0.009452613 0.2351016 -0.2232539 -1582.8875 0 1647500 -1582.8875 -1582.8875 -0.057268196 -0.2909872 0.031141574 0.088041036 -1582.8875 0 1647600 -1582.8875 -1582.8875 0.11112724 0.1083028 0.12735235 0.097726562 -1582.8875 0 1647700 -1582.8875 -1582.8875 -0.00077301026 0.00070950119 -0.00078463196 -0.0022439 -1582.8875 0 1647800 -1582.8875 -1582.8875 0.000440684 0.0027009724 -0.00084011059 -0.00053880978 -1582.8875 0 1647900 -1582.8875 -1582.8875 1.3836736e-06 2.2927488e-05 -3.0106792e-06 -1.5765789e-05 -1582.8875 0 1648000 -1582.8875 -1582.8875 2.4965325e-07 2.6699874e-07 1.0511207e-07 3.7684894e-07 -1582.8875 0 1648033 -1582.8875 -1582.8875 -2.9701493e-08 -7.7362008e-08 -1.221157e-07 1.1037322e-07 -1582.8875 0 Loop time of 3.1973 on 1 procs for 1234 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 = -1582.87878254 -1582.88750435 -1582.88750435 Force two-norm initial, final = 4.64258 2.25335e-10 Force max component initial, final = 4.45945 1.40929e-10 Final line search alpha, max atom move = 1 1.40929e-10 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5011 | 2.5011 | 2.5011 | 0.0 | 78.22 Neigh | 0.31435 | 0.31435 | 0.31435 | 0.0 | 9.83 Comm | 0.10599 | 0.10599 | 0.10599 | 0.0 | 3.31 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.01 Modify | 0.0012658 | 0.0012658 | 0.0012658 | 0.0 | 0.04 Other | | 0.2743 | | | 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: 59440 ave 59440 max 59440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59440 Ave neighs/atom = 512.414 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 : 1648033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648033 -1583.2549 -1583.2549 -1748.5107 483.97348 -226.00911 -5503.4966 -1583.2549 0 1648100 -1583.2725 -1583.2725 -53.937602 80.267691 -192.20622 -49.874275 -1583.2725 0 1648200 -1583.273 -1583.273 -30.30113 -3.7418802 -59.063663 -28.097848 -1583.273 0 1648300 -1583.273 -1583.273 15.77605 25.368504 7.7595248 14.200123 -1583.273 0 1648400 -1583.273 -1583.273 -0.0015906115 0.0026923914 -0.0022805718 -0.005183654 -1583.273 0 1648500 -1583.273 -1583.273 -0.0015030791 -0.0056876878 -0.011814462 0.012992912 -1583.273 0 1648600 -1583.273 -1583.273 0.0018201647 -0.003292734 -0.00034780964 0.0091010379 -1583.273 0 1648700 -1583.273 -1583.273 -0.00029023783 -0.002103263 -0.0036702537 0.0049028032 -1583.273 0 1648800 -1583.273 -1583.273 1.0748266e-05 9.4586144e-06 1.4636232e-05 8.1499508e-06 -1583.273 0 1648900 -1583.273 -1583.273 2.3751177e-08 4.1157654e-08 2.9101253e-08 9.946252e-10 -1583.273 0 1648919 -1583.273 -1583.273 -5.0668874e-08 -2.1890747e-08 -5.2681776e-08 -7.7434099e-08 -1583.273 0 Loop time of 1.73184 on 1 procs for 886 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 = -1583.25493706 -1583.27300719 -1583.27300719 Force two-norm initial, final = 6.6018 1.21477e-10 Force max component initial, final = 6.35129 8.93623e-11 Final line search alpha, max atom move = 1 8.93623e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3159 | 1.3159 | 1.3159 | 0.0 | 75.99 Neigh | 0.20632 | 0.20632 | 0.20632 | 0.0 | 11.91 Comm | 0.06371 | 0.06371 | 0.06371 | 0.0 | 3.68 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.05 Other | | 0.1447 | | | 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: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 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 : 1648919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648919 -1583.7515 -1583.7515 -2250.5134 621.09334 -285.45243 -7087.1811 -1583.7515 0 1649000 -1583.7813 -1583.7813 -13.663523 -4.2409199 -0.41051732 -36.339132 -1583.7813 0 1649100 -1583.7821 -1583.7821 -5.0643342 12.13311 -18.290271 -9.0358425 -1583.7821 0 1649200 -1583.7821 -1583.7821 -27.737902 -23.15619 -82.569939 22.512422 -1583.7821 0 1649300 -1583.7821 -1583.7821 2.8210256 4.0004094 5.5041926 -1.0415251 -1583.7821 0 1649400 -1583.7821 -1583.7821 -0.098449016 0.22982163 -0.089746261 -0.43542242 -1583.7821 0 1649500 -1583.7821 -1583.7821 -0.081111909 0.032115597 0.15110839 -0.42655972 -1583.7821 0 1649600 -1583.7821 -1583.7821 0.16619261 0.3228562 0.044214935 0.13150668 -1583.7821 0 1649700 -1583.7821 -1583.7821 -0.00013965999 0.0025359338 -0.0022600242 -0.0006948896 -1583.7821 0 1649800 -1583.7821 -1583.7821 1.9263915e-05 4.6474021e-05 -2.3104264e-05 3.4421987e-05 -1583.7821 0 1649849 -1583.7821 -1583.7821 1.7028902e-07 4.1499298e-06 -2.1176341e-06 -1.5214287e-06 -1583.7821 0 Loop time of 1.9115 on 1 procs for 930 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 = -1583.7515164 -1583.78212972 -1583.78212972 Force two-norm initial, final = 8.5024 5.75982e-09 Force max component initial, final = 8.17705 4.78653e-09 Final line search alpha, max atom move = 1 4.78653e-09 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3881 | 1.3881 | 1.3881 | 0.0 | 72.62 Neigh | 0.29169 | 0.29169 | 0.29169 | 0.0 | 15.26 Comm | 0.066092 | 0.066092 | 0.066092 | 0.0 | 3.46 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.05 Other | | 0.1644 | | | 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: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 222 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649849 -1584.3715 -1584.3715 -2762.3961 688.18869 -369.33248 -8606.0447 -1584.3715 0 1649900 -1584.4156 -1584.4156 -352.45534 761.76652 -1708.6797 -110.45284 -1584.4156 0 1650000 -1584.4176 -1584.4176 20.662415 48.35628 -39.686587 53.317553 -1584.4176 0 1650100 -1584.4177 -1584.4177 50.694912 43.237701 63.300686 45.546349 -1584.4177 0 1650200 -1584.4177 -1584.4177 -1.4186057 0.12498017 -2.0934468 -2.2873504 -1584.4177 0 1650300 -1584.4177 -1584.4177 -0.77905108 0.22626339 -0.71278594 -1.8506307 -1584.4177 0 1650400 -1584.4177 -1584.4177 0.00016665571 0.018717846 0.052930934 -0.071148813 -1584.4177 0 1650500 -1584.4177 -1584.4177 -0.021668378 -0.040660336 0.0027272869 -0.027072084 -1584.4177 0 1650502 -1584.4177 -1584.4177 0.096638448 0.15209456 0.035801825 0.10201895 -1584.4177 0 Loop time of 1.50515 on 1 procs for 653 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 = -1584.37151205 -1584.4176599 -1584.4176599 Force two-norm initial, final = 10.3216 0.000222821 Force max component initial, final = 9.92653 0.00017536 Final line search alpha, max atom move = 1 0.00017536 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0467 | 1.0467 | 1.0467 | 0.0 | 69.54 Neigh | 0.27106 | 0.27106 | 0.27106 | 0.0 | 18.01 Comm | 0.063647 | 0.063647 | 0.063647 | 0.0 | 4.23 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.05 Other | | 0.1228 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59495 ave 59495 max 59495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59495 Ave neighs/atom = 512.888 Neighbor list builds = 184 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650502 -1585.1162 -1585.1162 -3306.6609 655.96737 -486.76513 -10089.185 -1585.1162 0 1650600 -1585.1795 -1585.1795 64.152683 -304.55163 215.54146 281.46822 -1585.1795 0 1650700 -1585.1803 -1585.1803 76.617078 8.4128432 175.93339 45.504997 -1585.1803 0 1650800 -1585.1805 -1585.1805 -12.512506 7.1596467 6.5645051 -51.26167 -1585.1805 0 1650900 -1585.1805 -1585.1805 -0.97345461 -3.4313568 -3.2468537 3.7578467 -1585.1805 0 1651000 -1585.1805 -1585.1805 2.3296062 9.6544943 -4.7752182 2.1095424 -1585.1805 0 1651100 -1585.1805 -1585.1805 -0.0092245053 -0.027440158 -0.010263496 0.010030138 -1585.1805 0 1651200 -1585.1805 -1585.1805 -0.01107292 -0.021050726 -0.0060479788 -0.0061200561 -1585.1805 0 1651300 -1585.1805 -1585.1805 2.2229278e-06 0.00013594058 -0.00011180443 -1.7467363e-05 -1585.1805 0 1651303 -1585.1805 -1585.1805 9.1740382e-05 9.9715886e-05 0.00010591647 6.9588787e-05 -1585.1805 0 Loop time of 1.88644 on 1 procs for 801 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 = -1585.11621957 -1585.1804975 -1585.1804975 Force two-norm initial, final = 12.0887 1.86143e-07 Force max component initial, final = 11.633 1.22078e-07 Final line search alpha, max atom move = 1 1.22078e-07 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.217 | 1.217 | 1.217 | 0.0 | 64.51 Neigh | 0.44724 | 0.44724 | 0.44724 | 0.0 | 23.71 Comm | 0.080019 | 0.080019 | 0.080019 | 0.0 | 4.24 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.05 Other | | 0.1411 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 287 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651303 -1585.9813 -1585.9813 -3680.7797 702.88981 -449.06341 -11296.165 -1585.9813 0 1651400 -1586.0636 -1586.0636 80.489679 -160.55835 442.23931 -40.211923 -1586.0636 0 1651500 -1586.0638 -1586.0638 -8.0743463 -8.8775666 -5.1085746 -10.236898 -1586.0638 0 1651600 -1586.0639 -1586.0639 1.7687313 3.8952996 -0.29004129 1.7009356 -1586.0639 0 1651700 -1586.0639 -1586.0639 0.94491337 -0.88341522 2.0271247 1.6910306 -1586.0639 0 1651800 -1586.0639 -1586.0639 -0.062882531 1.0100722 1.1283302 -2.3270499 -1586.0639 0 1651900 -1586.0639 -1586.0639 -0.69516082 1.4538019 -1.7166614 -1.822623 -1586.0639 0 1652000 -1586.0639 -1586.0639 0.44572769 0.92853819 -0.31650057 0.72514545 -1586.0639 0 1652100 -1586.0639 -1586.0639 0.015124871 -0.036519302 0.026671237 0.055222678 -1586.0639 0 1652126 -1586.0639 -1586.0639 0.054252046 0.12456171 0.059473338 -0.021278908 -1586.0639 0 Loop time of 1.72356 on 1 procs for 823 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 = -1585.98125757 -1586.06385764 -1586.06385764 Force two-norm initial, final = 13.5331 0.000162229 Force max component initial, final = 13.0191 0.000143481 Final line search alpha, max atom move = 1 0.000143481 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2173 | 1.2173 | 1.2173 | 0.0 | 70.63 Neigh | 0.29171 | 0.29171 | 0.29171 | 0.0 | 16.92 Comm | 0.071902 | 0.071902 | 0.071902 | 0.0 | 4.17 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.05 Other | | 0.1415 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 232 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652126 -1586.9494 -1586.9494 -3972.7307 591.90853 -417.55021 -12092.551 -1586.9494 0 1652200 -1587.0458 -1587.0458 -51.712049 -10.462413 -28.367151 -116.30658 -1587.0458 0 1652300 -1587.047 -1587.047 5.9721625 7.3354323 13.952457 -3.3714018 -1587.047 0 1652400 -1587.047 -1587.047 -12.271343 -32.897485 -14.237815 10.321269 -1587.047 0 1652500 -1587.047 -1587.047 4.4479112 23.820579 -52.935976 42.45913 -1587.047 0 1652600 -1587.0471 -1587.0471 -0.21702226 -8.676362 0.90575971 7.1195355 -1587.0471 0 1652700 -1587.0471 -1587.0471 0.45686514 0.67346482 -0.58591118 1.2830418 -1587.0471 0 1652800 -1587.0471 -1587.0471 0.03003888 0.012780778 0.023576261 0.053759603 -1587.0471 0 1652900 -1587.0471 -1587.0471 -0.0019964023 -0.0030212638 -0.0016595471 -0.001308396 -1587.0471 0 1653000 -1587.0471 -1587.0471 -3.2085511e-05 8.0536165e-05 -0.0001028061 -7.3986602e-05 -1587.0471 0 1653100 -1587.0471 -1587.0471 -7.4777934e-08 3.9479207e-08 -1.2710031e-07 -1.367127e-07 -1587.0471 0 1653115 -1587.0471 -1587.0471 1.1346379e-07 8.8887652e-08 1.3922289e-08 2.3758143e-07 -1587.0471 0 Loop time of 2.02351 on 1 procs for 989 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 = -1586.94944375 -1587.04705351 -1587.04705351 Force two-norm initial, final = 14.4882 3.05596e-10 Force max component initial, final = 13.9304 2.737e-10 Final line search alpha, max atom move = 1 2.737e-10 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4279 | 1.4279 | 1.4279 | 0.0 | 70.57 Neigh | 0.35104 | 0.35104 | 0.35104 | 0.0 | 17.35 Comm | 0.074228 | 0.074228 | 0.074228 | 0.0 | 3.67 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.05 Other | | 0.169 | | | 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: 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 = 274 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653115 -1587.9787 -1587.9787 -4153.2126 354.84422 -367.91254 -12446.57 -1587.9787 0 1653200 -1588.0822 -1588.0822 -326.76342 -593.69076 42.727797 -429.32731 -1588.0822 0 1653300 -1588.0837 -1588.0837 -0.37978042 -16.253843 16.466721 -1.3522196 -1588.0837 0 1653400 -1588.0838 -1588.0838 -5.1954711 -7.8102261 -6.8869889 -0.88919824 -1588.0838 0 1653500 -1588.0838 -1588.0838 2.0511373 11.989802 -11.570362 5.7339724 -1588.0838 0 1653600 -1588.0838 -1588.0838 -1.9438452 -3.4712713 -0.71203759 -1.6482267 -1588.0838 0 1653700 -1588.0838 -1588.0838 -0.0057940781 0.0073883415 -0.0088629037 -0.015907672 -1588.0838 0 1653800 -1588.0838 -1588.0838 -0.0049908382 -0.0016496156 -0.0079020592 -0.0054208398 -1588.0838 0 1653900 -1588.0838 -1588.0838 -7.0002156e-08 2.6341384e-07 -1.9878665e-07 -2.7463366e-07 -1588.0838 0 1653926 -1588.0838 -1588.0838 -4.6325543e-09 1.1556707e-07 -5.0076676e-09 -1.2445706e-07 -1588.0838 0 Loop time of 2.13156 on 1 procs for 811 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 = -1587.97866805 -1588.08378189 -1588.08378189 Force two-norm initial, final = 14.9045 2.41924e-10 Force max component initial, final = 14.331 1.43309e-10 Final line search alpha, max atom move = 1 1.43309e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.426 | 1.426 | 1.426 | 0.0 | 66.90 Neigh | 0.40915 | 0.40915 | 0.40915 | 0.0 | 19.20 Comm | 0.084253 | 0.084253 | 0.084253 | 0.0 | 3.95 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.05 Other | | 0.2109 | | | 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: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 274 Dangerous builds = 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 : 1653926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653926 -1588.9968 -1588.9968 -4057.5824 12.557607 -245.47948 -11939.825 -1588.9968 0 1654000 -1589.0912 -1589.0912 200.75733 379.76541 -65.683785 288.19036 -1589.0912 0 1654100 -1589.0943 -1589.0943 31.923545 58.513005 -11.112024 48.369654 -1589.0943 0 1654200 -1589.0943 -1589.0943 -15.387004 -16.281071 -23.595212 -6.2847282 -1589.0943 0 1654300 -1589.0943 -1589.0943 13.255438 6.1854935 17.254737 16.326084 -1589.0943 0 1654400 -1589.0943 -1589.0943 -1.3450157 -0.94125643 0.70856392 -3.8023547 -1589.0943 0 1654500 -1589.0943 -1589.0943 0.24006154 0.28826614 0.32042365 0.11149482 -1589.0943 0 1654600 -1589.0943 -1589.0943 0.02338608 0.085193451 -0.10577029 0.090735077 -1589.0943 0 1654700 -1589.0943 -1589.0943 -0.0018280025 -0.00030622347 0.0040436779 -0.0092214621 -1589.0943 0 1654800 -1589.0943 -1589.0943 -0.0045685294 -0.0066521056 -0.0046534373 -0.0024000453 -1589.0943 0 1654848 -1589.0943 -1589.0943 -8.8178134e-05 -0.00010173424 -8.8675173e-05 -7.4124991e-05 -1589.0943 0 Loop time of 2.31078 on 1 procs for 922 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 = -1588.99683305 -1589.09434048 -1589.09434048 Force two-norm initial, final = 14.2937 2.76417e-07 Force max component initial, final = 13.7407 1.17009e-07 Final line search alpha, max atom move = 1 1.17009e-07 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5803 | 1.5803 | 1.5803 | 0.0 | 68.39 Neigh | 0.44148 | 0.44148 | 0.44148 | 0.0 | 19.11 Comm | 0.079155 | 0.079155 | 0.079155 | 0.0 | 3.43 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.01 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.05 Other | | 0.2086 | | | 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: 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 : 1654848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654848 -1589.8879 -1589.8879 -3441.4042 -334.47402 126.27017 -10116.009 -1589.8879 0 1654900 -1589.955 -1589.955 -214.8475 16.300085 -991.19209 330.3495 -1589.955 0 1655000 -1589.9578 -1589.9578 -31.940133 -21.840751 49.171203 -123.15085 -1589.9578 0 1655100 -1589.9578 -1589.9578 1.405831 5.1340494 -1.1853457 0.26878925 -1589.9578 0 1655200 -1589.9579 -1589.9579 -1.3852535 0.85402208 -2.404539 -2.6052436 -1589.9579 0 1655300 -1589.9579 -1589.9579 0.026513065 -0.19451157 -0.768134 1.0421848 -1589.9579 0 1655400 -1589.9579 -1589.9579 -0.050661284 0.10056083 -0.11272667 -0.13981801 -1589.9579 0 1655500 -1589.9579 -1589.9579 -0.029893095 -0.088397817 -0.033708473 0.032427005 -1589.9579 0 1655600 -1589.9579 -1589.9579 0.002266104 0.011480414 -0.00053393654 -0.0041481651 -1589.9579 0 1655700 -1589.9579 -1589.9579 -0.00035186134 -0.04492598 0.039460409 0.0044099863 -1589.9579 0 1655800 -1589.9579 -1589.9579 -0.00036213993 -0.0034761475 0.0021016585 0.00028806929 -1589.9579 0 1655900 -1589.9579 -1589.9579 0.00011479763 -1.0266698e-05 0.00010616817 0.00024849142 -1589.9579 0 1656000 -1589.9579 -1589.9579 -5.36489e-07 -1.3595837e-06 1.8587705e-07 -4.3576031e-07 -1589.9579 0 1656081 -1589.9579 -1589.9579 3.7227621e-08 1.6392949e-08 1.5292728e-08 7.9997187e-08 -1589.9579 0 Loop time of 2.42933 on 1 procs for 1233 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 = -1589.88788931 -1589.9578567 -1589.9578567 Force two-norm initial, final = 12.1217 9.83821e-11 Force max component initial, final = 11.6363 9.20271e-11 Final line search alpha, max atom move = 1 9.20271e-11 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7808 | 1.7808 | 1.7808 | 0.0 | 73.30 Neigh | 0.27616 | 0.27616 | 0.27616 | 0.0 | 11.37 Comm | 0.121 | 0.121 | 0.121 | 0.0 | 4.98 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.01 Modify | 0.0014582 | 0.0014582 | 0.0014582 | 0.0 | 0.06 Other | | 0.2496 | | | 10.28 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: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 220 Dangerous builds = 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 : 1656081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656081 -1590.5011 -1590.5011 -2339.1613 -798.30828 485.33213 -6704.5079 -1590.5011 0 1656100 -1590.5274 -1590.5274 1000.1322 1064.3103 554.00137 1382.0851 -1590.5274 0 1656200 -1590.5317 -1590.5317 168.8004 213.45422 130.23538 162.71159 -1590.5317 0 1656300 -1590.5317 -1590.5317 2.4179482 2.3897177 -0.20489137 5.0690182 -1590.5317 0 1656400 -1590.5317 -1590.5317 0.69591647 1.0971747 1.2720328 -0.28145807 -1590.5317 0 1656500 -1590.5317 -1590.5317 1.9092197 5.6393351 -1.8517495 1.9400734 -1590.5317 0 1656600 -1590.5317 -1590.5317 0.095150477 1.3929989 -1.8597445 0.75219702 -1590.5317 0 1656700 -1590.5317 -1590.5317 0.11312417 0.32311697 0.96661225 -0.9503567 -1590.5317 0 1656800 -1590.5317 -1590.5317 -0.2772106 -0.38603019 -0.089031889 -0.3565697 -1590.5317 0 1656900 -1590.5317 -1590.5317 -0.19425058 -0.10240763 -0.23597695 -0.24436717 -1590.5317 0 1657000 -1590.5317 -1590.5317 -0.23195508 -0.19616827 -0.13311638 -0.36658059 -1590.5317 0 1657100 -1590.5317 -1590.5317 -0.24554256 -0.97037095 0.32222033 -0.088477063 -1590.5317 0 1657200 -1590.5317 -1590.5317 0.017753759 0.076479322 0.039303381 -0.062521425 -1590.5317 0 1657300 -1590.5317 -1590.5317 0.015581452 0.08859351 0.01071027 -0.052559424 -1590.5317 0 1657309 -1590.5317 -1590.5317 -0.011186486 -0.075879925 0.011890426 0.030430043 -1590.5317 0 Loop time of 2.45028 on 1 procs for 1228 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 = -1590.50112089 -1590.53173769 -1590.53173769 Force two-norm initial, final = 8.11057 0.000105019 Force max component initial, final = 7.70912 8.72255e-05 Final line search alpha, max atom move = 1 8.72255e-05 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8296 | 1.8296 | 1.8296 | 0.0 | 74.67 Neigh | 0.306 | 0.306 | 0.306 | 0.0 | 12.49 Comm | 0.08015 | 0.08015 | 0.08015 | 0.0 | 3.27 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.01 Modify | 0.0012834 | 0.0012834 | 0.0012834 | 0.0 | 0.05 Other | | 0.233 | | | 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: 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 = 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 : 1657309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657309 -1590.7057 -1590.7057 -786.87575 -1259.0831 992.3057 -2093.8498 -1590.7057 0 1657400 -1590.7085 -1590.7085 43.089829 12.867237 37.119512 79.282737 -1590.7085 0 1657500 -1590.7086 -1590.7086 5.2550027 2.6907504 11.15709 1.9171673 -1590.7086 0 1657600 -1590.7086 -1590.7086 2.5886493 0.52270956 5.2243062 2.0189321 -1590.7086 0 1657700 -1590.7086 -1590.7086 -0.15695708 -0.52612483 -0.39013234 0.44538593 -1590.7086 0 1657800 -1590.7086 -1590.7086 0.11060535 0.10578218 0.068112252 0.15792161 -1590.7086 0 1657900 -1590.7086 -1590.7086 -0.0066197827 -0.0070331035 -0.0080976502 -0.0047285944 -1590.7086 0 1658000 -1590.7086 -1590.7086 -0.000154889 0.00047514967 0.0026330659 -0.0035728826 -1590.7086 0 1658100 -1590.7086 -1590.7086 9.5487784e-08 3.3243117e-07 -2.0151274e-07 1.5554493e-07 -1590.7086 0 1658168 -1590.7086 -1590.7086 5.549456e-08 6.6505253e-08 -3.9144301e-08 1.3912273e-07 -1590.7086 0 Loop time of 1.75117 on 1 procs for 859 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.70565152 -1590.70857232 -1590.70857232 Force two-norm initial, final = 3.11402 1.91874e-10 Force max component initial, final = 2.40701 1.59932e-10 Final line search alpha, max atom move = 1 1.59932e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.333 | 1.333 | 1.333 | 0.0 | 76.12 Neigh | 0.16223 | 0.16223 | 0.16223 | 0.0 | 9.26 Comm | 0.053405 | 0.053405 | 0.053405 | 0.0 | 3.05 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.05 Other | | 0.2015 | | | 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: 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 = 141 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 : 1658168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658168 -1590.4741 -1590.4741 910.03059 -1665.8436 1500.2731 2895.6623 -1590.4741 0 1658200 -1590.4791 -1590.4791 89.616218 -0.4725251 131.19992 138.12126 -1590.4791 0 1658300 -1590.4797 -1590.4797 -2.3348758 0.2343531 -2.9046394 -4.3343412 -1590.4797 0 1658400 -1590.4797 -1590.4797 -4.9511569 -14.910033 -1.5356382 1.5922006 -1590.4797 0 1658500 -1590.4797 -1590.4797 0.026046997 0.060705804 0.0086617361 0.0087734517 -1590.4797 0 1658591 -1590.4797 -1590.4797 -0.004625164 0.0079354004 -0.0037288909 -0.018082002 -1590.4797 0 Loop time of 1.06048 on 1 procs for 423 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 = -1590.47408474 -1590.47966707 -1590.47966707 Force two-norm initial, final = 4.32764 9.48714e-05 Force max component initial, final = 3.32848 2.07839e-05 Final line search alpha, max atom move = 1 2.07839e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71899 | 0.71899 | 0.71899 | 0.0 | 67.80 Neigh | 0.18992 | 0.18992 | 0.18992 | 0.0 | 17.91 Comm | 0.039646 | 0.039646 | 0.039646 | 0.0 | 3.74 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.04 Other | | 0.1114 | | | 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: 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 = 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 : 1658591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658591 -1589.9074 -1589.9074 2427.0573 -1706.7919 1849.8972 7138.0666 -1589.9074 0 1658600 -1589.9298 -1589.9298 1033.3241 4325.9888 1625.6242 -2851.6408 -1589.9298 0 1658700 -1589.9377 -1589.9377 -15.301798 3.8037246 -11.913177 -37.79594 -1589.9377 0 1658800 -1589.9378 -1589.9378 8.1864127 4.1896173 8.145347 12.224274 -1589.9378 0 1658900 -1589.9378 -1589.9378 19.819957 49.208085 -5.3683685 15.620153 -1589.9378 0 1659000 -1589.9378 -1589.9378 -2.0342988 -1.1616758 -5.7425788 0.80135804 -1589.9378 0 1659100 -1589.9378 -1589.9378 0.22137209 0.13762286 0.39624073 0.13025269 -1589.9378 0 1659200 -1589.9378 -1589.9378 0.49156799 0.23653113 0.87274512 0.36542772 -1589.9378 0 1659300 -1589.9378 -1589.9378 0.15395431 0.5082653 0.24845041 -0.29485277 -1589.9378 0 1659324 -1589.9378 -1589.9378 -0.24646785 -0.2939658 -0.19375876 -0.251679 -1589.9378 0 Loop time of 1.42814 on 1 procs for 733 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 = -1589.90736835 -1589.93780273 -1589.93780273 Force two-norm initial, final = 9.03345 0.000656914 Force max component initial, final = 8.20573 0.000338071 Final line search alpha, max atom move = 1 0.000338071 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98059 | 0.98059 | 0.98059 | 0.0 | 68.66 Neigh | 0.25302 | 0.25302 | 0.25302 | 0.0 | 17.72 Comm | 0.080302 | 0.080302 | 0.080302 | 0.0 | 5.62 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.05 Other | | 0.1133 | | | 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: 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 = 216 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 : 1659324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659324 -1589.1679 -1589.1679 3313.0746 -1798.9857 1957.5832 9780.6262 -1589.1679 0 1659400 -1589.221 -1589.221 -516.62251 543.50612 -837.31528 -1256.0584 -1589.221 0 1659500 -1589.2219 -1589.2219 19.117423 40.850821 20.255391 -3.753944 -1589.2219 0 1659600 -1589.2219 -1589.2219 -1.2731296 -1.5181127 -1.1156762 -1.1855999 -1589.2219 0 1659700 -1589.2219 -1589.2219 -0.38241028 -0.78074563 -1.5284257 1.1619405 -1589.2219 0 1659800 -1589.2219 -1589.2219 0.1086841 0.026608233 0.02153571 0.27790835 -1589.2219 0 1659838 -1589.2219 -1589.2219 -0.037683842 -0.075121888 -0.10435012 0.066420485 -1589.2219 0 Loop time of 1.68063 on 1 procs for 514 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 = -1589.16793013 -1589.22187375 -1589.22187375 Force two-norm initial, final = 12.1056 0.000257164 Force max component initial, final = 11.2461 0.000120012 Final line search alpha, max atom move = 1 0.000120012 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0858 | 1.0858 | 1.0858 | 0.0 | 64.61 Neigh | 0.38185 | 0.38185 | 0.38185 | 0.0 | 22.72 Comm | 0.073216 | 0.073216 | 0.073216 | 0.0 | 4.36 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.03 Other | | 0.1391 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1659838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659838 -1589.7857 -1589.7857 -2481.6867 -487.77756 144.42348 -7101.7059 -1589.7857 0 1659900 -1589.8182 -1589.8182 -171.69501 -300.18508 427.03658 -641.93654 -1589.8182 0 1660000 -1589.819 -1589.819 17.961859 43.826812 -42.492781 52.551545 -1589.819 0 1660100 -1589.8191 -1589.8191 25.869454 13.041672 17.958344 46.608346 -1589.8191 0 1660200 -1589.8191 -1589.8191 -4.7439365 -3.0017695 -13.077956 1.8479158 -1589.8191 0 1660300 -1589.8191 -1589.8191 -0.86431083 -0.7375293 -1.1071254 -0.74827781 -1589.8191 0 1660400 -1589.8191 -1589.8191 0.2989022 1.0813124 -0.32325638 0.13865052 -1589.8191 0 1660500 -1589.8191 -1589.8191 0.033745521 0.083270852 0.0214426 -0.0034768894 -1589.8191 0 1660600 -1589.8191 -1589.8191 0.00011468785 0.0017893111 -0.0014279792 -1.7268378e-05 -1589.8191 0 1660700 -1589.8191 -1589.8191 2.8235222e-06 -1.5629258e-06 -7.4975353e-07 1.0783246e-05 -1589.8191 0 1660756 -1589.8191 -1589.8191 -5.38795e-07 -1.2745407e-06 5.1782589e-07 -8.5967023e-07 -1589.8191 0 Loop time of 2.37177 on 1 procs for 918 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 = -1589.78566098 -1589.81906794 -1589.81906794 Force two-norm initial, final = 8.52821 2.01439e-09 Force max component initial, final = 8.16841 1.46559e-09 Final line search alpha, max atom move = 1 1.46559e-09 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6192 | 1.6192 | 1.6192 | 0.0 | 68.27 Neigh | 0.41341 | 0.41341 | 0.41341 | 0.0 | 17.43 Comm | 0.14674 | 0.14674 | 0.14674 | 0.0 | 6.19 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.04 Other | | 0.1911 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 239 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660756 -1589.0391 -1589.0391 3355.8697 -1914.5447 2174.1939 9807.9597 -1589.0391 0 1660800 -1589.0918 -1589.0918 -312.22541 108.3953 -184.48994 -860.58159 -1589.0918 0 1660900 -1589.0938 -1589.0938 -11.477593 -6.203696 -25.474885 -2.7541973 -1589.0938 0 1661000 -1589.0938 -1589.0938 4.5820133 3.1559223 5.8573525 4.7327653 -1589.0938 0 1661100 -1589.0938 -1589.0938 0.59485405 8.99064 -2.1232053 -5.0828726 -1589.0938 0 1661200 -1589.0938 -1589.0938 0.0062660455 -0.012483139 0.0014629005 0.029818375 -1589.0938 0 1661300 -1589.0938 -1589.0938 0.0053446116 0.0042577812 0.0067609028 0.0050151509 -1589.0938 0 1661400 -1589.0938 -1589.0938 -9.7648136e-05 -2.2700286e-05 -3.8526946e-05 -0.00023171718 -1589.0938 0 1661500 -1589.0938 -1589.0938 -5.2318745e-07 -6.3341039e-07 1.1214884e-06 -2.0576404e-06 -1589.0938 0 1661592 -1589.0938 -1589.0938 1.6993322e-08 -2.2839923e-08 6.6448557e-09 6.7175034e-08 -1589.0938 0 Loop time of 1.82932 on 1 procs for 836 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 = -1589.03908682 -1589.09381845 -1589.09381845 Force two-norm initial, final = 12.2168 1.07592e-10 Force max component initial, final = 11.2781 7.72394e-11 Final line search alpha, max atom move = 1 7.72394e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3431 | 1.3431 | 1.3431 | 0.0 | 73.42 Neigh | 0.24597 | 0.24597 | 0.24597 | 0.0 | 13.45 Comm | 0.063771 | 0.063771 | 0.063771 | 0.0 | 3.49 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.05 Other | | 0.1754 | | | 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: 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 = 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 : 1661592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661592 -1588.3228 -1588.3228 3423.087 -1659.879 1942.4904 9986.6498 -1588.3228 0 1661600 -1588.3595 -1588.3595 -1015.1821 -365.26905 -2207.4626 -472.81456 -1588.3595 0 1661700 -1588.377 -1588.377 6.1817772 -3.6934877 13.141384 9.0974355 -1588.377 0 1661800 -1588.3773 -1588.3773 -9.9993694 -42.231125 -21.567375 33.800392 -1588.3773 0 1661900 -1588.3774 -1588.3774 4.1736674 3.8579959 10.406852 -1.7438452 -1588.3774 0 1662000 -1588.3774 -1588.3774 -7.989448 -3.7526847 -9.7335781 -10.482081 -1588.3774 0 1662100 -1588.3774 -1588.3774 -3.1458689 -7.5296868 1.6894243 -3.5973443 -1588.3774 0 1662200 -1588.3774 -1588.3774 0.0095625384 -0.0082689791 -0.018153414 0.055110009 -1588.3774 0 1662271 -1588.3774 -1588.3774 -0.0019756769 -0.00070683306 -0.0033369452 -0.0018832523 -1588.3774 0 Loop time of 1.85855 on 1 procs for 679 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 = -1588.32283501 -1588.37735808 -1588.37735808 Force two-norm initial, final = 12.3055 4.54126e-06 Force max component initial, final = 11.4873 3.83942e-06 Final line search alpha, max atom move = 1 3.83942e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1744 | 1.1744 | 1.1744 | 0.0 | 63.19 Neigh | 0.44999 | 0.44999 | 0.44999 | 0.0 | 24.21 Comm | 0.062245 | 0.062245 | 0.062245 | 0.0 | 3.35 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.04 Other | | 0.1709 | | | 9.20 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: 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 = 275 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662271 -1587.6864 -1587.6864 3042.0704 -1467.4563 1650.8948 8942.7726 -1587.6864 0 1662300 -1587.7267 -1587.7267 -151.31328 148.81351 -516.52294 -86.230398 -1587.7267 0 1662400 -1587.7307 -1587.7307 54.154532 -99.070008 -82.264328 343.79793 -1587.7307 0 1662500 -1587.7309 -1587.7309 6.2629936 -0.89499905 8.4246892 11.25929 -1587.7309 0 1662600 -1587.7309 -1587.7309 -0.71393566 8.3719658 0.77354308 -11.287316 -1587.7309 0 1662700 -1587.7309 -1587.7309 -4.1009972 -2.0082709 -6.2190994 -4.0756214 -1587.7309 0 1662787 -1587.7309 -1587.7309 -0.0034524123 -0.026012275 0.027289129 -0.01163409 -1587.7309 0 Loop time of 1.5494 on 1 procs for 516 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 = -1587.68644841 -1587.73089873 -1587.73089873 Force two-norm initial, final = 11.0056 5.38858e-05 Force max component initial, final = 10.29 3.14086e-05 Final line search alpha, max atom move = 1 3.14086e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0664 | 1.0664 | 1.0664 | 0.0 | 68.82 Neigh | 0.27692 | 0.27692 | 0.27692 | 0.0 | 17.87 Comm | 0.092851 | 0.092851 | 0.092851 | 0.0 | 5.99 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.04 Other | | 0.1124 | | | 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: 59595 ave 59595 max 59595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59595 Ave neighs/atom = 513.75 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 : 1662787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662787 -1587.1566 -1587.1566 2588.4828 -1121.8364 1333.2801 7554.0047 -1587.1566 0 1662800 -1587.1821 -1587.1821 283.83827 173.27831 68.002694 610.23381 -1587.1821 0 1662900 -1587.188 -1587.188 1005.6319 824.36793 858.90702 1333.6209 -1587.188 0 1663000 -1587.1882 -1587.1882 1.8502267 2.2774855 1.5351353 1.7380593 -1587.1882 0 1663100 -1587.1882 -1587.1882 -1.9043472 -7.0134482 -3.6294594 4.929866 -1587.1882 0 1663200 -1587.1882 -1587.1882 0.41554443 0.33577565 0.52540355 0.38545409 -1587.1882 0 1663300 -1587.1882 -1587.1882 -0.016843455 -0.17851082 0.10492826 0.023052193 -1587.1882 0 1663400 -1587.1882 -1587.1882 -0.0040189229 -0.015809614 0.0079723634 -0.0042195184 -1587.1882 0 1663406 -1587.1882 -1587.1882 -0.0017708425 0.0017907663 -0.004831871 -0.0022714227 -1587.1882 0 Loop time of 1.49011 on 1 procs for 619 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 = -1587.15655633 -1587.18824867 -1587.18824867 Force two-norm initial, final = 9.26079 1.40224e-05 Force max component initial, final = 8.69474 5.56285e-06 Final line search alpha, max atom move = 1 5.56285e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0189 | 1.0189 | 1.0189 | 0.0 | 68.38 Neigh | 0.2816 | 0.2816 | 0.2816 | 0.0 | 18.90 Comm | 0.065761 | 0.065761 | 0.065761 | 0.0 | 4.41 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.05 Other | | 0.1229 | | | 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: 59587 ave 59587 max 59587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59587 Ave neighs/atom = 513.681 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 : 1663406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663406 -1586.7473 -1586.7473 1912.4518 -927.88146 950.69638 5714.5404 -1586.7473 0 1663500 -1586.7663 -1586.7663 -29.769145 -40.333825 -43.300608 -5.6730002 -1586.7663 0 1663600 -1586.7664 -1586.7664 1.2042579 34.492008 -16.378392 -14.500842 -1586.7664 0 1663700 -1586.7664 -1586.7664 0.33239622 0.45916654 0.31222339 0.22579874 -1586.7664 0 1663800 -1586.7664 -1586.7664 0.32435245 0.67200452 0.057827142 0.24322567 -1586.7664 0 1663900 -1586.7664 -1586.7664 0.027822493 0.020828772 0.0074779509 0.055160758 -1586.7664 0 1664000 -1586.7664 -1586.7664 0.00089946671 -0.0045746353 -0.0054507167 0.012723752 -1586.7664 0 1664100 -1586.7664 -1586.7664 -2.5231633e-05 -0.00010251024 -4.5084738e-05 7.1900075e-05 -1586.7664 0 1664196 -1586.7664 -1586.7664 6.43212e-08 9.9083944e-07 -1.1684613e-06 3.7058542e-07 -1586.7664 0 Loop time of 1.81086 on 1 procs for 790 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 = -1586.74725712 -1586.76642984 -1586.76642984 Force two-norm initial, final = 7.01869 1.82161e-09 Force max component initial, final = 6.57928 1.34553e-09 Final line search alpha, max atom move = 1 1.34553e-09 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2972 | 1.2972 | 1.2972 | 0.0 | 71.63 Neigh | 0.26511 | 0.26511 | 0.26511 | 0.0 | 14.64 Comm | 0.08239 | 0.08239 | 0.08239 | 0.0 | 4.55 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.05 Other | | 0.165 | | | 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: 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 = 207 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 : 1664196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664196 -1586.4646 -1586.4646 1300.0516 -685.9702 661.22382 3924.9013 -1586.4646 0 1664200 -1586.467 -1586.467 -3383.9616 -5230.6637 -5286.52 365.29892 -1586.467 0 1664300 -1586.4737 -1586.4737 147.63911 123.59585 159.75398 159.5675 -1586.4737 0 1664400 -1586.4737 -1586.4737 -0.37651189 9.0041674 -4.0473891 -6.086314 -1586.4737 0 1664500 -1586.4737 -1586.4737 -0.14117518 -2.5537198 0.71880152 1.4113927 -1586.4737 0 1664600 -1586.4737 -1586.4737 -0.37453375 0.012919578 -0.70587167 -0.43064917 -1586.4737 0 1664700 -1586.4737 -1586.4737 0.069675106 0.093235564 0.053459629 0.062330124 -1586.4737 0 1664800 -1586.4737 -1586.4737 -0.019915883 0.031705533 -0.038935491 -0.052517693 -1586.4737 0 1664900 -1586.4737 -1586.4737 0.01385024 -0.13945656 0.0535304 0.12747688 -1586.4737 0 1665000 -1586.4737 -1586.4737 -0.0010502388 -0.0026226971 0.00013289213 -0.0006609115 -1586.4737 0 1665100 -1586.4737 -1586.4737 -6.6605965e-06 0.00016006747 -0.00013844842 -4.1600836e-05 -1586.4737 0 1665113 -1586.4737 -1586.4737 3.7770665e-05 -0.00011330506 0.00016440305 6.2214007e-05 -1586.4737 0 Loop time of 1.97874 on 1 procs for 917 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 = -1586.46456328 -1586.47371262 -1586.47371262 Force two-norm initial, final = 4.833 2.41689e-07 Force max component initial, final = 4.51979 1.89345e-07 Final line search alpha, max atom move = 1 1.89345e-07 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5157 | 1.5157 | 1.5157 | 0.0 | 76.60 Neigh | 0.17563 | 0.17563 | 0.17563 | 0.0 | 8.88 Comm | 0.076572 | 0.076572 | 0.076572 | 0.0 | 3.87 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.06 Other | | 0.2094 | | | 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: 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 = 125 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 : 1665113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665113 -1586.3105 -1586.3105 757.97044 -320.63421 361.98705 2232.5585 -1586.3105 0 1665200 -1586.3133 -1586.3133 -14.212771 -3.9830447 -10.51951 -28.135759 -1586.3133 0 1665300 -1586.3134 -1586.3134 -12.870431 -16.18791 -11.419803 -11.003579 -1586.3134 0 1665400 -1586.3134 -1586.3134 0.92007679 1.5406512 -1.260942 2.4805212 -1586.3134 0 1665500 -1586.3134 -1586.3134 5.9861442 5.6651488 4.2092682 8.0840154 -1586.3134 0 1665600 -1586.3134 -1586.3134 -0.0034762887 0.038691226 0.071274702 -0.12039479 -1586.3134 0 1665700 -1586.3134 -1586.3134 0.0072423253 0.014281879 0.0026350284 0.0048100683 -1586.3134 0 1665800 -1586.3134 -1586.3134 0.00021166043 0.0001480374 9.5179358e-05 0.00039176454 -1586.3134 0 1665900 -1586.3134 -1586.3134 -4.0836967e-08 -1.6615576e-07 -3.9884161e-08 8.3529023e-08 -1586.3134 0 1665966 -1586.3134 -1586.3134 -2.9591156e-07 -4.0856497e-07 -1.5651123e-07 -3.2265847e-07 -1586.3134 0 Loop time of 1.31286 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1586.31053609 -1586.31338832 -1586.31338832 Force two-norm initial, final = 2.72766 6.3072e-10 Force max component initial, final = 2.57131 4.70603e-10 Final line search alpha, max atom move = 1 4.70603e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98897 | 0.98897 | 0.98897 | 0.0 | 75.33 Neigh | 0.15603 | 0.15603 | 0.15603 | 0.0 | 11.88 Comm | 0.050859 | 0.050859 | 0.050859 | 0.0 | 3.87 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.06 Other | | 0.1161 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 165 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 : 1665966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665966 -1586.2852 -1586.2852 133.643 -61.389945 64.394879 397.92407 -1586.2852 0 1666000 -1586.2853 -1586.2853 -41.600541 -14.09701 -100.03622 -10.668391 -1586.2853 0 1666100 -1586.2853 -1586.2853 1.6660052 5.1630348 1.6874801 -1.8524992 -1586.2853 0 1666200 -1586.2853 -1586.2853 0.51071386 2.0849438 0.13527278 -0.68807497 -1586.2853 0 1666300 -1586.2853 -1586.2853 0.63651277 0.094912088 0.45805665 1.3565696 -1586.2853 0 1666400 -1586.2853 -1586.2853 -0.1132379 -0.46475307 -0.00038023852 0.12541961 -1586.2853 0 1666500 -1586.2853 -1586.2853 -0.026331147 -0.012809415 -0.0034640829 -0.062719943 -1586.2853 0 1666584 -1586.2853 -1586.2853 -0.047787439 -0.03700711 -0.046686186 -0.05966902 -1586.2853 0 Loop time of 0.899374 on 1 procs for 618 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1586.28518439 -1586.28527846 -1586.28527846 Force two-norm initial, final = 0.487373 0.000118894 Force max component initial, final = 0.458341 6.87285e-05 Final line search alpha, max atom move = 1 6.87285e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70952 | 0.70952 | 0.70952 | 0.0 | 78.89 Neigh | 0.073745 | 0.073745 | 0.073745 | 0.0 | 8.20 Comm | 0.033628 | 0.033628 | 0.033628 | 0.0 | 3.74 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.06 Other | | 0.08176 | | | 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: 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 = 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 : 1666584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666584 -1586.3884 -1586.3884 -487.84032 200.50592 -234.03105 -1429.9958 -1586.3884 0 1666600 -1586.3894 -1586.3894 82.61095 69.694387 -25.371231 203.50969 -1586.3894 0 1666700 -1586.3895 -1586.3895 -25.660924 -18.405955 -28.475603 -30.101214 -1586.3895 0 1666800 -1586.3895 -1586.3895 1.3915086 -2.0194432 4.2943359 1.8996329 -1586.3895 0 1666900 -1586.3895 -1586.3895 0.94037496 0.57220472 0.30426533 1.9446548 -1586.3895 0 1667000 -1586.3895 -1586.3895 0.067915033 0.51566219 0.45553599 -0.76745308 -1586.3895 0 1667100 -1586.3895 -1586.3895 0.15816732 0.073808376 0.29492702 0.10576655 -1586.3895 0 1667200 -1586.3895 -1586.3895 0.03246871 0.37346333 -0.27014956 -0.0059076354 -1586.3895 0 1667300 -1586.3895 -1586.3895 -0.028662628 -0.026075656 -0.027866532 -0.032045697 -1586.3895 0 1667400 -1586.3895 -1586.3895 -0.00037382915 0.00037009175 -0.0013059374 -0.00018564178 -1586.3895 0 1667500 -1586.3895 -1586.3895 -6.3446547e-05 -9.5498872e-06 -5.4881858e-05 -0.0001259079 -1586.3895 0 1667600 -1586.3895 -1586.3895 -2.9589348e-08 6.9900489e-07 -5.4689984e-07 -2.408731e-07 -1586.3895 0 1667616 -1586.3895 -1586.3895 5.5280702e-08 -1.7740343e-08 2.5498305e-08 1.5808414e-07 -1586.3895 0 Loop time of 1.59983 on 1 procs for 1032 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1586.38837879 -1586.38953293 -1586.38953293 Force two-norm initial, final = 1.74276 2.02867e-10 Force max component initial, final = 1.64714 1.82089e-10 Final line search alpha, max atom move = 1 1.82089e-10 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.284 | 1.284 | 1.284 | 0.0 | 80.26 Neigh | 0.10156 | 0.10156 | 0.10156 | 0.0 | 6.35 Comm | 0.059083 | 0.059083 | 0.059083 | 0.0 | 3.69 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.07 Other | | 0.1539 | | | 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: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 106 Dangerous builds = 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 : 1667616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667616 -1586.6203 -1586.6203 -966.9132 561.55796 -487.74427 -2974.5533 -1586.6203 0 1667700 -1586.6259 -1586.6259 20.480921 167.25999 -104.91957 -0.89765787 -1586.6259 0 1667800 -1586.6259 -1586.6259 1.582604 15.608671 -11.589852 0.72899295 -1586.6259 0 1667900 -1586.6259 -1586.6259 0.06047841 0.070188755 0.18706811 -0.07582164 -1586.6259 0 1667964 -1586.6259 -1586.6259 -0.10002984 -0.01349572 -0.11811278 -0.16848101 -1586.6259 0 Loop time of 0.642146 on 1 procs for 348 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1586.62026952 -1586.62592156 -1586.62592156 Force two-norm initial, final = 3.66899 0.000434966 Force max component initial, final = 3.42604 0.000194056 Final line search alpha, max atom move = 1 0.000194056 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41849 | 0.41849 | 0.41849 | 0.0 | 65.17 Neigh | 0.14615 | 0.14615 | 0.14615 | 0.0 | 22.76 Comm | 0.026799 | 0.026799 | 0.026799 | 0.0 | 4.17 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.05 Other | | 0.05026 | | | 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: 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 = 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 : 1667964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667964 -1586.9792 -1586.9792 -1584.8311 691.09294 -751.13378 -4694.4524 -1586.9792 0 1668000 -1586.992 -1586.992 -909.62222 -699.14954 -763.59304 -1266.1241 -1586.992 0 1668100 -1586.9929 -1586.9929 -2.3454725 2.1911936 2.5113936 -11.739005 -1586.9929 0 1668200 -1586.9929 -1586.9929 -9.2158733 -7.6204294 -19.622925 -0.40426534 -1586.9929 0 1668300 -1586.9929 -1586.9929 2.3197709 3.1065553 2.2833439 1.5694134 -1586.9929 0 1668400 -1586.9929 -1586.9929 0.25991545 0.15293831 -0.42499805 1.0518061 -1586.9929 0 1668500 -1586.9929 -1586.9929 -0.11409095 -0.094383572 -0.13317703 -0.11471225 -1586.9929 0 1668600 -1586.9929 -1586.9929 0.0010791179 0.014685788 0.017145684 -0.028594119 -1586.9929 0 1668700 -1586.9929 -1586.9929 0.0087574811 0.010249997 0.010528371 0.0054940751 -1586.9929 0 1668800 -1586.9929 -1586.9929 3.0901551e-06 3.3798987e-06 2.2593939e-06 3.6311728e-06 -1586.9929 0 1668852 -1586.9929 -1586.9929 1.4232433e-06 -7.5082039e-06 -1.3789187e-05 2.556712e-05 -1586.9929 0 Loop time of 1.50824 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1586.97924075 -1586.99293352 -1586.99293352 Force two-norm initial, final = 5.73958 3.52478e-08 Force max component initial, final = 5.40638 2.94448e-08 Final line search alpha, max atom move = 1 2.94448e-08 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1624 | 1.1624 | 1.1624 | 0.0 | 77.07 Neigh | 0.14194 | 0.14194 | 0.14194 | 0.0 | 9.41 Comm | 0.057586 | 0.057586 | 0.057586 | 0.0 | 3.82 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.07 Other | | 0.1451 | | | 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: 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 = 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 : 1668852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668852 -1587.461 -1587.461 -2080.578 969.46789 -1013.0187 -6198.1831 -1587.461 0 1668900 -1587.484 -1587.484 788.4147 1022.1585 1006.3533 336.73233 -1587.484 0 1669000 -1587.4851 -1587.4851 21.64364 -128.40215 -32.413528 225.7466 -1587.4851 0 1669100 -1587.4852 -1587.4852 -3.1283572 -12.404082 3.6428792 -0.62386901 -1587.4852 0 1669200 -1587.4852 -1587.4852 -0.048136186 0.55448027 -0.19068601 -0.50820282 -1587.4852 0 1669300 -1587.4852 -1587.4852 1.0834958 2.7735539 -0.37483498 0.85176835 -1587.4852 0 1669400 -1587.4852 -1587.4852 -0.11110387 -0.1239979 -0.069665906 -0.1396478 -1587.4852 0 1669500 -1587.4852 -1587.4852 -0.0030009871 0.038878682 0.028890891 -0.076772535 -1587.4852 0 1669600 -1587.4852 -1587.4852 -0.00019855917 -0.0014111539 5.0664238e-05 0.00076481211 -1587.4852 0 1669700 -1587.4852 -1587.4852 -6.5185776e-06 -6.3401042e-06 -7.4949581e-06 -5.7206706e-06 -1587.4852 0 1669791 -1587.4852 -1587.4852 -2.0290884e-07 -7.6719426e-07 6.9361971e-07 -5.3515196e-07 -1587.4852 0 Loop time of 1.5643 on 1 procs for 939 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1587.460952 -1587.48515762 -1587.48515762 Force two-norm initial, final = 7.5901 1.35532e-09 Force max component initial, final = 7.13684 8.83122e-10 Final line search alpha, max atom move = 1 8.83122e-10 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1663 | 1.1663 | 1.1663 | 0.0 | 74.55 Neigh | 0.19444 | 0.19444 | 0.19444 | 0.0 | 12.43 Comm | 0.060598 | 0.060598 | 0.060598 | 0.0 | 3.87 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.06 Other | | 0.1418 | | | 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 190 Dangerous builds = 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 : 1669791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669791 -1588.0542 -1588.0542 -2549.6832 1155.5915 -1326.0236 -7478.6174 -1588.0542 0 1669800 -1588.0822 -1588.0822 130.61265 809.8274 -2771.8927 2353.9032 -1588.0822 0 1669900 -1588.0895 -1588.0895 185.92383 358.92929 48.063235 150.77898 -1588.0895 0 1670000 -1588.0901 -1588.0901 -11.857057 -13.483824 -21.552621 -0.53472712 -1588.0901 0 1670100 -1588.0901 -1588.0901 -6.7032653 -8.7953901 2.8608475 -14.175253 -1588.0901 0 1670200 -1588.0901 -1588.0901 1.53862 1.5396505 3.0343668 0.041842575 -1588.0901 0 1670300 -1588.0901 -1588.0901 0.0216562 0.04949932 -0.013303963 0.028773244 -1588.0901 0 1670400 -1588.0901 -1588.0901 -0.014460039 -0.1477037 0.16436111 -0.060037525 -1588.0901 0 1670500 -1588.0901 -1588.0901 -0.017127377 -0.025781126 -0.022411273 -0.0031897303 -1588.0901 0 1670600 -1588.0901 -1588.0901 -2.4075952e-05 -1.6298671e-05 -3.2503606e-06 -5.2678825e-05 -1588.0901 0 1670698 -1588.0901 -1588.0901 -9.3467426e-08 -4.324847e-07 -1.6702567e-07 3.1910809e-07 -1588.0901 0 Loop time of 1.96269 on 1 procs for 907 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 = -1588.05420062 -1588.09014858 -1588.09014858 Force two-norm initial, final = 9.17608 6.51649e-10 Force max component initial, final = 8.6091 4.97679e-10 Final line search alpha, max atom move = 1 4.97679e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4222 | 1.4222 | 1.4222 | 0.0 | 72.46 Neigh | 0.24624 | 0.24624 | 0.24624 | 0.0 | 12.55 Comm | 0.10393 | 0.10393 | 0.10393 | 0.0 | 5.30 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.05 Other | | 0.1891 | | | 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: 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 = 246 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670698 -1588.7363 -1588.7363 -2889.3819 1359.9023 -1595.7279 -8432.3201 -1588.7363 0 1670700 -1588.739 -1588.739 -1262.2212 -2098.5871 -1668.8638 -19.212849 -1588.739 0 1670800 -1588.7825 -1588.7825 -66.779427 -42.946341 -76.743327 -80.648613 -1588.7825 0 1670900 -1588.7828 -1588.7828 -13.2687 5.2471351 -62.456483 17.403247 -1588.7828 0 1671000 -1588.7828 -1588.7828 -4.5189653 -5.842774 -3.6882001 -4.0259219 -1588.7828 0 1671100 -1588.7828 -1588.7828 -3.2860724 -4.0131559 -1.0467533 -4.798308 -1588.7828 0 1671200 -1588.7828 -1588.7828 0.27953797 -2.9686631 2.2649984 1.5422786 -1588.7828 0 1671300 -1588.7828 -1588.7828 0.44373533 -0.39528652 1.3229402 0.4035523 -1588.7828 0 1671400 -1588.7828 -1588.7828 -0.0068591521 -0.065821676 0.013269044 0.031975175 -1588.7828 0 1671450 -1588.7828 -1588.7828 -0.0035404496 -0.079090535 -0.23921563 0.30768482 -1588.7828 0 Loop time of 2.25584 on 1 procs for 752 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 = -1588.736291 -1588.78279296 -1588.78279296 Force two-norm initial, final = 10.3754 0.00056787 Force max component initial, final = 9.70412 0.000354106 Final line search alpha, max atom move = 1 0.000354106 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4281 | 1.4281 | 1.4281 | 0.0 | 63.31 Neigh | 0.52557 | 0.52557 | 0.52557 | 0.0 | 23.30 Comm | 0.10016 | 0.10016 | 0.10016 | 0.0 | 4.44 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.04 Other | | 0.2009 | | | 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: 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 = 252 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 : 1671450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671450 -1589.4654 -1589.4654 -2969.3568 1602.7846 -1784.8408 -8726.0142 -1589.4654 0 1671500 -1589.5144 -1589.5144 -225.38964 -58.977587 -342.42395 -274.7674 -1589.5144 0 1671600 -1589.5162 -1589.5162 -56.471973 29.137126 -36.410033 -162.14301 -1589.5162 0 1671700 -1589.5163 -1589.5163 -24.064488 1.3226864 -20.197235 -53.318915 -1589.5163 0 1671800 -1589.5164 -1589.5164 0.21068912 0.057461561 0.50793717 0.06666862 -1589.5164 0 1671900 -1589.5164 -1589.5164 -0.42380345 0.045222395 -0.68515661 -0.63147613 -1589.5164 0 1672000 -1589.5164 -1589.5164 -0.14204892 -0.30726348 -0.063039265 -0.055844032 -1589.5164 0 1672100 -1589.5164 -1589.5164 -0.045155719 0.024411639 -0.072988878 -0.086889917 -1589.5164 0 1672200 -1589.5164 -1589.5164 0.0011584561 0.00082729629 0.0011253916 0.0015226803 -1589.5164 0 1672300 -1589.5164 -1589.5164 -1.4429825e-05 1.3958653e-05 5.5858489e-05 -0.00011310662 -1589.5164 0 1672400 -1589.5164 -1589.5164 -1.5421484e-06 -1.8701193e-06 -6.5054065e-07 -2.1057854e-06 -1589.5164 0 1672486 -1589.5164 -1589.5164 -5.3652229e-08 -2.5564534e-08 -1.9103051e-07 5.5638356e-08 -1589.5164 0 Loop time of 3.61577 on 1 procs for 1036 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 = -1589.46535959 -1589.51638033 -1589.51638033 Force two-norm initial, final = 10.8085 2.39776e-10 Force max component initial, final = 10.0388 2.19714e-10 Final line search alpha, max atom move = 1 2.19714e-10 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7099 | 2.7099 | 2.7099 | 0.0 | 74.95 Neigh | 0.3798 | 0.3798 | 0.3798 | 0.0 | 10.50 Comm | 0.169 | 0.169 | 0.169 | 0.0 | 4.67 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.04 Other | | 0.3555 | | | 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: 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 = 214 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 : 1672486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672486 -1590.1629 -1590.1629 -2788.8183 1741.9127 -1945.074 -8163.2936 -1590.1629 0 1672500 -1590.2012 -1590.2012 -2972.6485 -2578.8605 -4363.3447 -1975.7402 -1590.2012 0 1672600 -1590.208 -1590.208 -46.345373 201.05171 147.62436 -487.71219 -1590.208 0 1672700 -1590.2082 -1590.2082 -23.80551 -40.614065 -19.947893 -10.854572 -1590.2082 0 1672800 -1590.2082 -1590.2082 -6.6896289 -11.008737 -9.6429142 0.58276426 -1590.2082 0 1672900 -1590.2082 -1590.2082 1.4374121 2.460969 0.92239625 0.92887109 -1590.2082 0 1673000 -1590.2082 -1590.2082 0.10435712 0.12818298 0.08708651 0.097801876 -1590.2082 0 1673014 -1590.2082 -1590.2082 0.010825943 0.0030415387 0.042592773 -0.013156482 -1590.2082 0 Loop time of 1.45938 on 1 procs for 528 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 = -1590.16289609 -1590.20821041 -1590.20821041 Force two-norm initial, final = 10.2314 0.000291145 Force max component initial, final = 9.38827 5.10938e-05 Final line search alpha, max atom move = 1 5.10938e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88001 | 0.88001 | 0.88001 | 0.0 | 60.30 Neigh | 0.42194 | 0.42194 | 0.42194 | 0.0 | 28.91 Comm | 0.068469 | 0.068469 | 0.068469 | 0.0 | 4.69 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.04 Other | | 0.08824 | | | 6.05 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: 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 = 282 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 : 1673014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673014 -1590.7122 -1590.7122 -2153.4388 1824.8811 -1975.4278 -6309.7697 -1590.7122 0 1673100 -1590.7392 -1590.7392 -106.09975 162.55328 -163.20212 -317.65042 -1590.7392 0 1673200 -1590.7394 -1590.7394 -30.203727 -56.947988 -14.8857 -18.777494 -1590.7394 0 1673300 -1590.7394 -1590.7394 8.7846953 -14.566662 17.985798 22.93495 -1590.7394 0 1673400 -1590.7394 -1590.7394 3.9124895 2.4623259 20.507761 -11.232619 -1590.7394 0 1673500 -1590.7394 -1590.7394 -0.0093410641 -0.6457546 0.68022368 -0.062492275 -1590.7394 0 1673600 -1590.7394 -1590.7394 0.15993325 0.71442765 -0.62660777 0.39197986 -1590.7394 0 1673700 -1590.7394 -1590.7394 0.25752034 0.35067854 -0.21362794 0.63551042 -1590.7394 0 1673800 -1590.7394 -1590.7394 0.026822874 0.038450896 0.028682821 0.013334906 -1590.7394 0 1673900 -1590.7394 -1590.7394 0.00012124256 0.00068259459 -0.00074291574 0.00042404885 -1590.7394 0 1674000 -1590.7394 -1590.7394 2.7165619e-05 1.8078258e-05 1.4002795e-05 4.9415804e-05 -1590.7394 0 1674013 -1590.7394 -1590.7394 -1.0898461e-05 -5.275809e-05 2.4663685e-05 -4.6009782e-06 -1590.7394 0 Loop time of 2.68999 on 1 procs for 999 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 = -1590.71224733 -1590.73939937 -1590.73939937 Force two-norm initial, final = 8.17095 6.78942e-08 Force max component initial, final = 7.25439 6.06315e-08 Final line search alpha, max atom move = 1 6.06315e-08 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.853 | 1.853 | 1.853 | 0.0 | 68.89 Neigh | 0.41265 | 0.41265 | 0.41265 | 0.0 | 15.34 Comm | 0.15862 | 0.15862 | 0.15862 | 0.0 | 5.90 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0010853 | 0.0010853 | 0.0010853 | 0.0 | 0.04 Other | | 0.2643 | | | 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: 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 = 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 : 1674013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674013 -1590.9649 -1590.9649 -931.53043 1865.472 -1805.7436 -2854.3196 -1590.9649 0 1674100 -1590.9705 -1590.9705 14.122672 -0.76020465 36.628363 6.4998569 -1590.9705 0 1674200 -1590.9706 -1590.9706 -1.4758745 -2.2001113 -2.4750751 0.24756304 -1590.9706 0 1674300 -1590.9706 -1590.9706 0.6825385 0.92419688 0.43251601 0.69090262 -1590.9706 0 1674400 -1590.9706 -1590.9706 -0.028587526 0.10091352 -0.043802215 -0.14287388 -1590.9706 0 1674500 -1590.9706 -1590.9706 -0.003742745 -0.0091972196 -0.00046143018 -0.0015695852 -1590.9706 0 1674600 -1590.9706 -1590.9706 0.00073667751 0.00079864959 0.00072768432 0.00068369861 -1590.9706 0 1674700 -1590.9706 -1590.9706 -0.00011526506 -0.00017470518 7.9148606e-05 -0.0002502386 -1590.9706 0 1674759 -1590.9706 -1590.9706 1.2322995e-06 1.0589432e-05 -8.8376802e-06 1.945147e-06 -1590.9706 0 Loop time of 2.23216 on 1 procs for 746 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 = -1590.96485275 -1590.9705703 -1590.9705703 Force two-norm initial, final = 4.54117 2.4985e-08 Force max component initial, final = 3.2809 1.21689e-08 Final line search alpha, max atom move = 1 1.21689e-08 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.663 | 1.663 | 1.663 | 0.0 | 74.50 Neigh | 0.29064 | 0.29064 | 0.29064 | 0.0 | 13.02 Comm | 0.10506 | 0.10506 | 0.10506 | 0.0 | 4.71 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.04 Other | | 0.1724 | | | 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 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 : 1674759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674759 -1590.7959 -1590.7959 752.91587 1718.5599 -1475.1092 2015.297 -1590.7959 0 1674800 -1590.7986 -1590.7986 28.666178 37.920376 55.712623 -7.6344644 -1590.7986 0 1674900 -1590.7987 -1590.7987 29.8195 61.466787 0.28054219 27.711172 -1590.7987 0 1675000 -1590.7987 -1590.7987 0.5099285 0.27240312 0.42278898 0.83459341 -1590.7987 0 1675100 -1590.7987 -1590.7987 -0.42280623 -0.77042373 -0.58039696 0.082402013 -1590.7987 0 1675105 -1590.7987 -1590.7987 0.22074027 0.37353401 0.15461557 0.13407124 -1590.7987 0 Loop time of 0.581748 on 1 procs for 346 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.79593855 -1590.7986636 -1590.7986636 Force two-norm initial, final = 3.55249 0.000618333 Force max component initial, final = 2.31626 0.00042931 Final line search alpha, max atom move = 1 0.00042931 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42242 | 0.42242 | 0.42242 | 0.0 | 72.61 Neigh | 0.086313 | 0.086313 | 0.086313 | 0.0 | 14.84 Comm | 0.02274 | 0.02274 | 0.02274 | 0.0 | 3.91 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.06 Other | | 0.04982 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675105 -1590.1865 -1590.1865 2668.3891 1446.7764 -912.90536 7471.2962 -1590.1865 0 1675200 -1590.2192 -1590.2192 -296.81635 -673.02512 -374.31823 156.89429 -1590.2192 0 1675300 -1590.2195 -1590.2195 -30.445052 -19.009491 -29.706975 -42.618689 -1590.2195 0 1675400 -1590.2195 -1590.2195 -1.5222917 1.4284076 -0.8932847 -5.1019981 -1590.2195 0 1675500 -1590.2195 -1590.2195 -0.01417352 -0.19001321 -0.27015302 0.41764567 -1590.2195 0 1675600 -1590.2195 -1590.2195 0.078548454 0.13345517 0.039871731 0.062318458 -1590.2195 0 1675700 -1590.2195 -1590.2195 0.0022999524 -0.007345356 0.025452447 -0.011207234 -1590.2195 0 1675800 -1590.2195 -1590.2195 0.00039824633 0.00049041033 0.000277936 0.00042639266 -1590.2195 0 1675900 -1590.2195 -1590.2195 -1.7279973e-08 2.3476619e-07 -1.8450669e-07 -1.0209941e-07 -1590.2195 0 1675929 -1590.2195 -1590.2195 3.6412678e-08 7.3666339e-09 5.8177717e-08 4.3693682e-08 -1590.2195 0 Loop time of 2.66039 on 1 procs for 824 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 = -1590.1864921 -1590.21952028 -1590.21952028 Force two-norm initial, final = 9.16832 1.15371e-10 Force max component initial, final = 8.58769 6.68911e-11 Final line search alpha, max atom move = 1 6.68911e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8508 | 1.8508 | 1.8508 | 0.0 | 69.57 Neigh | 0.52021 | 0.52021 | 0.52021 | 0.0 | 19.55 Comm | 0.060467 | 0.060467 | 0.060467 | 0.0 | 2.27 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.04 Other | | 0.2278 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1675929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675929 -1589.2508 -1589.2508 4163.9505 913.71652 -419.21139 11997.347 -1589.2508 0 1676000 -1589.3295 -1589.3295 -151.91662 -526.48109 -26.261937 96.993167 -1589.3295 0 1676100 -1589.3319 -1589.3319 -28.839836 -43.27152 -40.258715 -2.9892728 -1589.3319 0 1676200 -1589.332 -1589.332 -14.881988 -23.246066 2.6510023 -24.050901 -1589.332 0 1676300 -1589.332 -1589.332 -29.725241 -26.505814 -53.224072 -9.4458379 -1589.332 0 1676400 -1589.332 -1589.332 1.1783644 2.0029055 -1.5817135 3.1139013 -1589.332 0 1676500 -1589.332 -1589.332 -0.031487882 -0.19967502 0.20803151 -0.10282014 -1589.332 0 1676519 -1589.332 -1589.332 0.22716218 0.13045279 -0.14384544 0.69487919 -1589.332 0 Loop time of 1.53918 on 1 procs for 590 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 = -1589.25075568 -1589.33199404 -1589.33199404 Force two-norm initial, final = 14.4273 0.000835176 Force max component initial, final = 13.7935 0.000798843 Final line search alpha, max atom move = 1 0.000798843 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95073 | 0.95073 | 0.95073 | 0.0 | 61.77 Neigh | 0.35375 | 0.35375 | 0.35375 | 0.0 | 22.98 Comm | 0.12454 | 0.12454 | 0.12454 | 0.0 | 8.09 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.04 Other | | 0.1093 | | | 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 242 Dangerous builds = 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 : 1676519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676519 -1588.1621 -1588.1621 5014.7336 273.09196 -21.877424 14792.986 -1588.1621 0 1676600 -1588.2791 -1588.2791 -555.60363 -954.68355 -1001.1911 289.06381 -1588.2791 0 1676700 -1588.2805 -1588.2805 -100.97093 -31.850602 -60.463796 -210.59839 -1588.2805 0 1676800 -1588.2806 -1588.2806 21.81377 17.3621 19.295876 28.783335 -1588.2806 0 1676900 -1588.2806 -1588.2806 2.0702167 4.2817048 -0.72671421 2.6556596 -1588.2806 0 1677000 -1588.2806 -1588.2806 -1.0406036 -0.39990283 -2.0118591 -0.71004885 -1588.2806 0 1677100 -1588.2806 -1588.2806 0.13326979 -0.29559824 0.64419201 0.051215593 -1588.2806 0 1677200 -1588.2806 -1588.2806 0.2930778 0.18040881 0.37466166 0.32416294 -1588.2806 0 1677300 -1588.2806 -1588.2806 7.1232928e-06 -0.0013114763 0.0017982829 -0.00046543672 -1588.2806 0 1677400 -1588.2806 -1588.2806 -3.1663463e-06 -2.2418162e-06 -3.9768004e-06 -3.2804225e-06 -1588.2806 0 1677500 -1588.2806 -1588.2806 3.3064993e-07 5.387018e-08 1.6757683e-07 7.7050279e-07 -1588.2806 0 1677518 -1588.2806 -1588.2806 1.148692e-07 1.2108648e-07 1.1694215e-08 2.118269e-07 -1588.2806 0 Loop time of 2.64196 on 1 procs for 999 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 = -1588.16206356 -1588.28056593 -1588.28056593 Force two-norm initial, final = 17.729 2.88566e-10 Force max component initial, final = 17.0143 2.43616e-10 Final line search alpha, max atom move = 1 2.43616e-10 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8589 | 1.8589 | 1.8589 | 0.0 | 70.36 Neigh | 0.4455 | 0.4455 | 0.4455 | 0.0 | 16.86 Comm | 0.074404 | 0.074404 | 0.074404 | 0.0 | 2.82 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 0.04 Other | | 0.2618 | | | 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: 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 = 267 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 : 1677518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677518 -1587.0614 -1587.0614 5303.2101 -209.98587 246.35741 15873.259 -1587.0614 0 1677600 -1587.1922 -1587.1922 90.630947 -29.581228 213.96389 87.510175 -1587.1922 0 1677700 -1587.1932 -1587.1932 -28.162768 -4.8609382 -35.308258 -44.319107 -1587.1932 0 1677800 -1587.1933 -1587.1933 -10.113278 0.18738775 -14.908988 -15.618234 -1587.1933 0 1677900 -1587.1933 -1587.1933 0.25686659 0.32980281 -0.15723506 0.59803203 -1587.1933 0 1678000 -1587.1933 -1587.1933 -0.19987629 -0.24565282 -0.16070311 -0.19327293 -1587.1933 0 1678100 -1587.1933 -1587.1933 -0.0013766962 0.00055070875 -0.0074366133 0.0027558158 -1587.1933 0 1678200 -1587.1933 -1587.1933 -6.3663221e-05 -6.20038e-05 -0.00010540042 -2.3585444e-05 -1587.1933 0 1678300 -1587.1933 -1587.1933 2.8036955e-06 3.4303127e-06 1.226387e-06 3.7543866e-06 -1587.1933 0 1678324 -1587.1933 -1587.1933 4.4760998e-08 -6.6237289e-09 9.6468846e-09 1.3125984e-07 -1587.1933 0 Loop time of 1.86155 on 1 procs for 806 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 = -1587.06144939 -1587.19328548 -1587.19328548 Force two-norm initial, final = 19.0096 3.70789e-10 Force max component initial, final = 18.2657 1.51033e-10 Final line search alpha, max atom move = 1 1.51033e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2701 | 1.2701 | 1.2701 | 0.0 | 68.23 Neigh | 0.33054 | 0.33054 | 0.33054 | 0.0 | 17.76 Comm | 0.10386 | 0.10386 | 0.10386 | 0.0 | 5.58 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.05 Other | | 0.156 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 261 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 : 1678324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678324 -1586.0306 -1586.0306 5137.4584 -512.46496 363.70193 15561.138 -1586.0306 0 1678400 -1586.1532 -1586.1532 550.94154 834.00016 87.777736 731.04671 -1586.1532 0 1678500 -1586.1549 -1586.1549 -8.6954563 9.7052627 -6.572028 -29.219604 -1586.1549 0 1678600 -1586.1549 -1586.1549 -13.75861 -13.089417 -20.070826 -8.1155861 -1586.1549 0 1678700 -1586.1549 -1586.1549 -1.1440413 -0.16248767 5.5228009 -8.7924372 -1586.1549 0 1678800 -1586.1549 -1586.1549 0.58122293 -1.4132291 0.57299429 2.5839036 -1586.1549 0 1678900 -1586.1549 -1586.1549 0.032654967 -0.45175993 0.37767123 0.1720536 -1586.1549 0 1679000 -1586.1549 -1586.1549 0.30523082 0.3585329 -0.040780263 0.59793982 -1586.1549 0 1679100 -1586.1549 -1586.1549 -0.036068634 -0.011351694 -0.049840073 -0.047014135 -1586.1549 0 1679200 -1586.1549 -1586.1549 -0.015866105 -0.014064521 -0.022055562 -0.011478231 -1586.1549 0 1679300 -1586.1549 -1586.1549 -0.00018992599 -0.00046764082 -0.00013743694 3.5299794e-05 -1586.1549 0 1679400 -1586.1549 -1586.1549 -2.782845e-07 -4.6134422e-05 -6.5790012e-05 0.00011108958 -1586.1549 0 1679500 -1586.1549 -1586.1549 7.952641e-08 1.6126057e-07 3.1991612e-08 4.5327048e-08 -1586.1549 0 1679540 -1586.1549 -1586.1549 -2.2657952e-08 -7.1564046e-08 -3.1011462e-08 3.4601651e-08 -1586.1549 0 Loop time of 3.1968 on 1 procs for 1216 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 = -1586.03057062 -1586.15494416 -1586.15494416 Force two-norm initial, final = 18.6342 1.30077e-10 Force max component initial, final = 17.9159 8.24452e-11 Final line search alpha, max atom move = 1 8.24452e-11 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4909 | 2.4909 | 2.4909 | 0.0 | 77.92 Neigh | 0.32387 | 0.32387 | 0.32387 | 0.0 | 10.13 Comm | 0.11501 | 0.11501 | 0.11501 | 0.0 | 3.60 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.01 Modify | 0.0014429 | 0.0014429 | 0.0014429 | 0.0 | 0.05 Other | | 0.2652 | | | 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: 59543 ave 59543 max 59543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59543 Ave neighs/atom = 513.302 Neighbor list builds = 237 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679540 -1585.1084 -1585.1084 4724.9378 -706.07578 400.28285 14480.606 -1585.1084 0 1679600 -1585.2112 -1585.2112 18.484253 189.4579 -63.214151 -70.790992 -1585.2112 0 1679700 -1585.2144 -1585.2144 -5.5421763 -6.5231729 3.110462 -13.213818 -1585.2144 0 1679800 -1585.2145 -1585.2145 -1.6282513 -3.7623366 2.0971308 -3.2195481 -1585.2145 0 1679900 -1585.2145 -1585.2145 8.8065555 2.0539056 17.514331 6.8514303 -1585.2145 0 1680000 -1585.2145 -1585.2145 -5.5254064 -0.6833601 -16.264824 0.37196457 -1585.2145 0 1680100 -1585.2145 -1585.2145 -0.16354761 0.32871331 -0.17040149 -0.64895466 -1585.2145 0 1680138 -1585.2145 -1585.2145 0.020854793 -0.073064895 0.02755605 0.10807323 -1585.2145 0 Loop time of 1.9841 on 1 procs for 598 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 = -1585.10844831 -1585.21447579 -1585.21447579 Force two-norm initial, final = 17.3343 0.000205252 Force max component initial, final = 16.6806 0.000124489 Final line search alpha, max atom move = 1 0.000124489 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1724 | 1.1724 | 1.1724 | 0.0 | 59.09 Neigh | 0.5485 | 0.5485 | 0.5485 | 0.0 | 27.64 Comm | 0.068589 | 0.068589 | 0.068589 | 0.0 | 3.46 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.04 Other | | 0.1937 | | | 9.76 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: 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 = 246 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680138 -1584.3145 -1584.3145 4091.429 -810.97799 406.80026 12678.465 -1584.3145 0 1680200 -1584.3943 -1584.3943 -289.40918 85.106975 -824.65656 -128.67795 -1584.3943 0 1680300 -1584.3967 -1584.3967 -328.67156 101.42377 -833.04961 -254.38885 -1584.3967 0 1680400 -1584.3967 -1584.3967 -3.9374705 1.182359 -8.3506003 -4.6441703 -1584.3967 0 1680500 -1584.3967 -1584.3967 -4.1454608 -3.9696502 -6.7227294 -1.7440027 -1584.3967 0 1680600 -1584.3967 -1584.3967 0.93461559 2.5133055 0.38511057 -0.094569272 -1584.3967 0 1680700 -1584.3967 -1584.3967 0.1966279 1.3849928 0.59929305 -1.3944021 -1584.3967 0 1680800 -1584.3967 -1584.3967 0.0077009496 0.072047572 -0.1172242 0.068279473 -1584.3967 0 1680900 -1584.3967 -1584.3967 0.05383318 0.054268084 0.052956947 0.054274509 -1584.3967 0 1681000 -1584.3967 -1584.3967 -0.0029411344 -0.0061743124 0.0017988464 -0.0044479372 -1584.3967 0 1681100 -1584.3967 -1584.3967 -0.00018731359 -0.00035208254 -0.00014595847 -6.3899764e-05 -1584.3967 0 1681200 -1584.3967 -1584.3967 -0.00050067544 -0.00054479362 -0.00045343829 -0.00050379443 -1584.3967 0 1681271 -1584.3967 -1584.3967 9.1378529e-08 8.007729e-08 7.5272911e-08 1.1878539e-07 -1584.3967 0 Loop time of 2.82404 on 1 procs for 1133 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 = -1584.31452319 -1584.39673542 -1584.39673542 Force two-norm initial, final = 15.1927 5.46886e-10 Force max component initial, final = 14.6121 1.48688e-10 Final line search alpha, max atom move = 1 1.48688e-10 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0121 | 2.0121 | 2.0121 | 0.0 | 71.25 Neigh | 0.47576 | 0.47576 | 0.47576 | 0.0 | 16.85 Comm | 0.075022 | 0.075022 | 0.075022 | 0.0 | 2.66 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.001261 | 0.001261 | 0.001261 | 0.0 | 0.04 Other | | 0.2596 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 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 : 1681271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681271 -1583.6479 -1583.6479 3414.7659 -839.85682 313.31324 10770.841 -1583.6479 0 1681300 -1583.7026 -1583.7026 -258.56214 -849.27304 -624.08195 697.66857 -1583.7026 0 1681400 -1583.7073 -1583.7073 41.170074 126.79506 -5.657209 2.3723726 -1583.7073 0 1681500 -1583.7076 -1583.7076 -10.52624 -5.1099562 -26.832762 0.36399788 -1583.7076 0 1681600 -1583.7077 -1583.7077 2.2629263 -1.0861893 2.1256315 5.7493366 -1583.7077 0 1681700 -1583.7077 -1583.7077 6.5477827 3.0155058 4.6409135 11.986929 -1583.7077 0 1681800 -1583.7077 -1583.7077 0.6012434 0.7724599 1.5740754 -0.54280513 -1583.7077 0 1681900 -1583.7077 -1583.7077 0.083929034 -0.10194864 -0.20978236 0.5635181 -1583.7077 0 1682000 -1583.7077 -1583.7077 0.091408503 -0.98183179 -1.2015633 2.4576206 -1583.7077 0 1682100 -1583.7077 -1583.7077 0.01504132 0.001779997 0.038828751 0.0045152113 -1583.7077 0 1682200 -1583.7077 -1583.7077 0.00047933586 0.0021813973 0.00025469673 -0.00099808645 -1583.7077 0 1682300 -1583.7077 -1583.7077 5.3836747e-05 0.00014611766 3.623186e-05 -2.0839274e-05 -1583.7077 0 1682400 -1583.7077 -1583.7077 1.0818005e-06 5.7636619e-06 -4.5853747e-06 2.0671143e-06 -1583.7077 0 1682500 -1583.7077 -1583.7077 -3.1305278e-07 -2.0323621e-07 -5.6115582e-07 -1.7476632e-07 -1583.7077 0 1682566 -1583.7077 -1583.7077 3.809708e-08 3.6577683e-08 1.5834404e-08 6.1879153e-08 -1583.7077 0 Loop time of 4.50072 on 1 procs for 1295 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 = -1583.6479241 -1583.7077084 -1583.7077084 Force two-norm initial, final = 12.914 9.38513e-11 Force max component initial, final = 12.4191 7.1348e-11 Final line search alpha, max atom move = 1 7.1348e-11 Iterations, force evaluations = 1295 2590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2311 | 3.2311 | 3.2311 | 0.0 | 71.79 Neigh | 0.58757 | 0.58757 | 0.58757 | 0.0 | 13.05 Comm | 0.21487 | 0.21487 | 0.21487 | 0.0 | 4.77 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.01 Modify | 0.0014906 | 0.0014906 | 0.0014906 | 0.0 | 0.03 Other | | 0.4653 | | | 10.34 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: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 252 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 : 1682566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682566 -1583.1068 -1583.1068 2755.4262 -786.17098 279.77837 8772.6712 -1583.1068 0 1682600 -1583.1437 -1583.1437 79.521977 447.47601 -571.73717 362.82709 -1583.1437 0 1682700 -1583.1469 -1583.1469 108.52308 -52.265906 202.36715 175.46798 -1583.1469 0 1682800 -1583.1471 -1583.1471 -4.8521439 -0.28177712 3.8413367 -18.115991 -1583.1471 0 1682900 -1583.1471 -1583.1471 -0.34847206 -2.2227257 -0.9781878 2.1554973 -1583.1471 0 1683000 -1583.1471 -1583.1471 0.098595285 0.10176708 0.12902552 0.064993252 -1583.1471 0 1683100 -1583.1471 -1583.1471 0.009476159 0.01697462 0.012737671 -0.0012838147 -1583.1471 0 1683200 -1583.1471 -1583.1471 -0.0047473485 -0.0057483135 -0.0019893608 -0.0065043711 -1583.1471 0 1683300 -1583.1471 -1583.1471 -0.00020443095 -0.0003214184 -4.1043741e-05 -0.0002508307 -1583.1471 0 1683400 -1583.1471 -1583.1471 -1.1665499e-08 -5.2645592e-08 -5.5596497e-08 7.3245591e-08 -1583.1471 0 1683481 -1583.1471 -1583.1471 2.5746918e-07 3.8743866e-07 1.9170351e-07 1.9326536e-07 -1583.1471 0 Loop time of 1.9592 on 1 procs for 915 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 = -1583.10678703 -1583.14707314 -1583.14707314 Force two-norm initial, final = 10.5284 5.80651e-10 Force max component initial, final = 10.1191 4.47065e-10 Final line search alpha, max atom move = 1 4.47065e-10 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4409 | 1.4409 | 1.4409 | 0.0 | 73.55 Neigh | 0.24584 | 0.24584 | 0.24584 | 0.0 | 12.55 Comm | 0.062076 | 0.062076 | 0.062076 | 0.0 | 3.17 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.05 Other | | 0.2091 | | | 10.67 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 212 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 : 1683481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683481 -1582.6868 -1582.6868 2178.8027 -583.65059 252.82892 6867.2297 -1582.6868 0 1683500 -1582.7086 -1582.7086 351.8283 693.9594 -61.353669 422.87917 -1582.7086 0 1683600 -1582.7114 -1582.7114 -27.052068 27.686868 -25.476698 -83.366375 -1582.7114 0 1683700 -1582.7116 -1582.7116 -1.8927652 0.68178866 -2.6688575 -3.6912268 -1582.7116 0 1683800 -1582.7116 -1582.7116 -0.49674333 18.642454 -6.7102099 -13.422474 -1582.7116 0 1683900 -1582.7116 -1582.7116 0.19846388 0.71385111 -0.14208895 0.023629483 -1582.7116 0 1684000 -1582.7116 -1582.7116 -0.25328447 -0.95979146 -0.26562986 0.46556789 -1582.7116 0 1684100 -1582.7116 -1582.7116 0.20541909 -0.084015508 0.43450597 0.26576679 -1582.7116 0 1684200 -1582.7116 -1582.7116 -0.078659517 -0.063026747 -0.072874457 -0.10007735 -1582.7116 0 1684292 -1582.7116 -1582.7116 -0.0012527105 -0.0023415945 -0.0018802228 0.00046368571 -1582.7116 0 Loop time of 1.65438 on 1 procs for 811 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 = -1582.68675713 -1582.71157378 -1582.71157378 Force two-norm initial, final = 8.23533 5.35951e-06 Force max component initial, final = 7.92379 2.70264e-06 Final line search alpha, max atom move = 1 2.70264e-06 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2401 | 1.2401 | 1.2401 | 0.0 | 74.96 Neigh | 0.21116 | 0.21116 | 0.21116 | 0.0 | 12.76 Comm | 0.055034 | 0.055034 | 0.055034 | 0.0 | 3.33 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.05 Other | | 0.1471 | | | 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: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 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 : 1684292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684292 -1582.3844 -1582.3844 1523.3342 -512.46921 155.86753 4926.6042 -1582.3844 0 1684300 -1582.3929 -1582.3929 -706.9764 -737.30236 -1730.4706 346.84371 -1582.3929 0 1684400 -1582.3973 -1582.3973 -8.1228776 153.2487 -38.993298 -138.62404 -1582.3973 0 1684500 -1582.3974 -1582.3974 -6.8799557 -10.49244 -5.8965282 -4.2508985 -1582.3974 0 1684600 -1582.3974 -1582.3974 0.79503667 0.9147882 0.6889153 0.78140652 -1582.3974 0 1684700 -1582.3974 -1582.3974 0.027694515 0.018066603 0.02598033 0.039036613 -1582.3974 0 1684776 -1582.3974 -1582.3974 4.2998498e-05 0.00024130237 -0.0002713291 0.00015902222 -1582.3974 0 Loop time of 0.931792 on 1 procs for 484 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 = -1582.3843898 -1582.39738468 -1582.39738468 Force two-norm initial, final = 5.91693 7.53381e-07 Force max component initial, final = 5.68609 3.13211e-07 Final line search alpha, max atom move = 1 3.13211e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66222 | 0.66222 | 0.66222 | 0.0 | 71.07 Neigh | 0.14958 | 0.14958 | 0.14958 | 0.0 | 16.05 Comm | 0.046819 | 0.046819 | 0.046819 | 0.0 | 5.02 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.05 Other | | 0.07249 | | | 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 1684776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684776 -1582.1953 -1582.1953 937.78507 -348.76921 88.440574 3073.6838 -1582.1953 0 1684800 -1582.1999 -1582.1999 -49.498235 -187.58321 85.068566 -45.980062 -1582.1999 0 1684900 -1582.2004 -1582.2004 -23.928654 -33.681029 8.7667149 -46.871648 -1582.2004 0 1685000 -1582.2004 -1582.2004 -2.6269076 -5.9656546 -10.512443 8.5973753 -1582.2004 0 1685100 -1582.2004 -1582.2004 1.3744485 -2.6613419 4.6980789 2.0866086 -1582.2004 0 1685200 -1582.2004 -1582.2004 -0.0010380788 0.060415497 -0.073695866 0.010166133 -1582.2004 0 1685300 -1582.2004 -1582.2004 0.041749426 0.0084907739 0.083652071 0.033105434 -1582.2004 0 1685400 -1582.2004 -1582.2004 0.049275858 0.063755355 0.013733094 0.070339125 -1582.2004 0 1685409 -1582.2004 -1582.2004 0.0013099403 -0.020010767 0.034217627 -0.010277039 -1582.2004 0 Loop time of 1.21379 on 1 procs for 633 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 = -1582.19527917 -1582.20040106 -1582.20040106 Force two-norm initial, final = 3.69375 5.09892e-05 Force max component initial, final = 3.54819 3.95044e-05 Final line search alpha, max atom move = 1 3.95044e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8765 | 0.8765 | 0.8765 | 0.0 | 72.21 Neigh | 0.15996 | 0.15996 | 0.15996 | 0.0 | 13.18 Comm | 0.042043 | 0.042043 | 0.042043 | 0.0 | 3.46 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.05 Other | | 0.1344 | | | 11.08 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 1685409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685409 -1582.1179 -1582.1179 450.58695 -56.712661 106.59893 1301.8746 -1582.1179 0 1685500 -1582.1188 -1582.1188 -6.2467699 0.49557956 -5.3435877 -13.892302 -1582.1188 0 1685600 -1582.1188 -1582.1188 2.8890225 2.9460786 -2.7703072 8.4912961 -1582.1188 0 1685700 -1582.1188 -1582.1188 0.75173112 0.34578624 2.1205073 -0.21110015 -1582.1188 0 1685800 -1582.1188 -1582.1188 1.0523888 0.77524848 1.5845252 0.79739268 -1582.1188 0 1685900 -1582.1188 -1582.1188 0.04085147 0.18433423 0.088110522 -0.14989035 -1582.1188 0 1686000 -1582.1188 -1582.1188 0.14846516 0.13531065 0.15467291 0.15541192 -1582.1188 0 1686100 -1582.1188 -1582.1188 -0.0012025356 0.020117577 0.0014829468 -0.02520813 -1582.1188 0 1686200 -1582.1188 -1582.1188 -8.9257629e-05 0.00067688147 -0.0011576381 0.00021298373 -1582.1188 0 1686300 -1582.1188 -1582.1188 -2.9757509e-06 -1.6440817e-06 -2.1052693e-06 -5.1779016e-06 -1582.1188 0 1686359 -1582.1188 -1582.1188 -3.615843e-07 5.8407671e-08 -4.1553498e-07 -7.276256e-07 -1582.1188 0 Loop time of 1.9485 on 1 procs for 950 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 = -1582.11790882 -1582.11882405 -1582.11882405 Force two-norm initial, final = 1.55903 9.74397e-10 Force max component initial, final = 1.50304 8.4006e-10 Final line search alpha, max atom move = 1 8.4006e-10 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5759 | 1.5759 | 1.5759 | 0.0 | 80.88 Neigh | 0.12411 | 0.12411 | 0.12411 | 0.0 | 6.37 Comm | 0.08325 | 0.08325 | 0.08325 | 0.0 | 4.27 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.05 Other | | 0.164 | | | 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 1686359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686359 -1582.1515 -1582.1515 -142.05228 67.725987 -16.850738 -477.0321 -1582.1515 0 1686400 -1582.1516 -1582.1516 4.5479246 14.635678 -2.3793592 1.387455 -1582.1516 0 1686500 -1582.1516 -1582.1516 8.7000656 2.1687187 14.716862 9.214616 -1582.1516 0 1686600 -1582.1516 -1582.1516 -0.045795147 -0.88221463 0.45195535 0.29287384 -1582.1516 0 1686700 -1582.1516 -1582.1516 -0.21291854 -0.41747685 -0.06644245 -0.15483632 -1582.1516 0 1686800 -1582.1516 -1582.1516 0.0037389193 -0.018244856 0.023861547 0.0056000671 -1582.1516 0 1686900 -1582.1516 -1582.1516 1.1735599e-05 1.2561166e-05 1.7359421e-05 5.2862094e-06 -1582.1516 0 1687000 -1582.1516 -1582.1516 8.5944877e-07 1.7782554e-06 -1.4124421e-06 2.212533e-06 -1582.1516 0 1687040 -1582.1516 -1582.1516 3.1976456e-08 1.2621067e-07 -6.7126702e-08 3.6845402e-08 -1582.1516 0 Loop time of 1.27529 on 1 procs for 681 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 = -1582.15147361 -1582.15160415 -1582.15160415 Force two-norm initial, final = 0.575902 2.07391e-10 Force max component initial, final = 0.550772 1.45717e-10 Final line search alpha, max atom move = 1 1.45717e-10 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0274 | 1.0274 | 1.0274 | 0.0 | 80.56 Neigh | 0.08122 | 0.08122 | 0.08122 | 0.0 | 6.37 Comm | 0.040312 | 0.040312 | 0.040312 | 0.0 | 3.16 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.05 Other | | 0.1255 | | | 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: 59394 ave 59394 max 59394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59394 Ave neighs/atom = 512.017 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 : 1687040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687040 -1582.2957 -1582.2957 -653.2512 256.61428 -34.138176 -2182.2297 -1582.2957 0 1687100 -1582.2984 -1582.2984 -113.66788 -46.158851 41.089936 -335.93473 -1582.2984 0 1687200 -1582.2984 -1582.2984 0.11341015 6.2121067 4.4398629 -10.311739 -1582.2984 0 1687300 -1582.2984 -1582.2984 1.6862237 5.0525405 -0.25602242 0.26215313 -1582.2984 0 1687400 -1582.2984 -1582.2984 -0.24036149 0.41216573 -1.7735054 0.64025523 -1582.2984 0 1687500 -1582.2984 -1582.2984 0.017750773 0.25289239 -0.33179878 0.13215871 -1582.2984 0 1687600 -1582.2984 -1582.2984 0.028268091 0.019238171 0.027228538 0.038337563 -1582.2984 0 1687700 -1582.2984 -1582.2984 -0.0042445149 -0.0079620343 -0.0053192165 0.00054770616 -1582.2984 0 1687800 -1582.2984 -1582.2984 -9.2169576e-05 -0.00039033614 -0.00032122577 0.00043505318 -1582.2984 0 1687900 -1582.2984 -1582.2984 6.8894482e-08 -1.093133e-07 1.3937395e-07 1.766228e-07 -1582.2984 0 Loop time of 1.63246 on 1 procs for 860 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 = -1582.29568327 -1582.29842529 -1582.29842529 Force two-norm initial, final = 2.6234 3.36468e-10 Force max component initial, final = 2.51951 2.03921e-10 Final line search alpha, max atom move = 1 2.03921e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.231 | 1.231 | 1.231 | 0.0 | 75.41 Neigh | 0.19927 | 0.19927 | 0.19927 | 0.0 | 12.21 Comm | 0.069087 | 0.069087 | 0.069087 | 0.0 | 4.23 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.06 Other | | 0.132 | | | 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: 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 = 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 : 1687900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687900 -1582.5528 -1582.5528 -1178.1876 421.01194 -103.11059 -3852.464 -1582.5528 0 1688000 -1582.5613 -1582.5613 -4.8567898 -7.5320414 2.8413321 -9.8796603 -1582.5613 0 1688100 -1582.5614 -1582.5614 -5.45001 -21.266071 13.192293 -8.2762521 -1582.5614 0 1688200 -1582.5615 -1582.5615 4.8775038 0.069169181 10.830478 3.7328643 -1582.5615 0 1688300 -1582.5615 -1582.5615 4.3822935 5.4444522 4.6136018 3.0888265 -1582.5615 0 1688400 -1582.5615 -1582.5615 0.10264408 -0.023072231 -0.10291047 0.43391494 -1582.5615 0 1688500 -1582.5615 -1582.5615 0.029457011 0.1142501 0.02994126 -0.055820322 -1582.5615 0 1688600 -1582.5615 -1582.5615 0.00034643938 -0.0011426103 0.0005297416 0.0016521868 -1582.5615 0 1688700 -1582.5615 -1582.5615 -5.5271441e-07 -1.4145625e-06 -1.3675152e-06 1.1239344e-06 -1582.5615 0 1688800 -1582.5615 -1582.5615 2.4100813e-08 4.7035983e-08 8.0076819e-08 -5.4810365e-08 -1582.5615 0 1688900 -1582.5615 -1582.5615 1.5668644e-07 6.0369118e-08 2.3754822e-07 1.7214198e-07 -1582.5615 0 1689000 -1582.5615 -1582.5615 -6.6490872e-08 -7.2032857e-08 -1.7363385e-08 -1.1007637e-07 -1582.5615 0 1689008 -1582.5615 -1582.5615 6.309331e-08 6.0263746e-08 9.8795961e-08 3.0220223e-08 -1582.5615 0 Loop time of 3.39997 on 1 procs for 1108 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 = -1582.55276754 -1582.56145095 -1582.56145095 Force two-norm initial, final = 4.62803 1.47957e-10 Force max component initial, final = 4.4475 1.14039e-10 Final line search alpha, max atom move = 1 1.14039e-10 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4845 | 2.4845 | 2.4845 | 0.0 | 73.07 Neigh | 0.44319 | 0.44319 | 0.44319 | 0.0 | 13.04 Comm | 0.12818 | 0.12818 | 0.12818 | 0.0 | 3.77 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.01 Modify | 0.0013645 | 0.0013645 | 0.0013645 | 0.0 | 0.04 Other | | 0.3424 | | | 10.07 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: 59440 ave 59440 max 59440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59440 Ave neighs/atom = 512.414 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 : 1689008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689008 -1582.9253 -1582.9253 -1740.4076 464.63776 -181.69124 -5504.1694 -1582.9253 0 1689100 -1582.9432 -1582.9432 -39.884838 -21.154419 -27.151 -71.349093 -1582.9432 0 1689200 -1582.9433 -1582.9433 -10.930823 -17.605383 2.8701474 -18.057235 -1582.9433 0 1689300 -1582.9433 -1582.9433 -2.6106263 -0.15492352 -5.3441838 -2.3327716 -1582.9433 0 1689400 -1582.9433 -1582.9433 -0.11368327 0.18086404 -0.093242057 -0.42867178 -1582.9433 0 1689500 -1582.9433 -1582.9433 0.20782133 0.48205231 -0.019919853 0.16133153 -1582.9433 0 1689600 -1582.9433 -1582.9433 -0.025825776 -0.05255945 -0.013042273 -0.011875606 -1582.9433 0 1689700 -1582.9433 -1582.9433 -0.0028922653 0.0060494534 -0.019628094 0.0049018451 -1582.9433 0 1689800 -1582.9433 -1582.9433 -8.2267048e-05 -5.0158593e-05 -9.0154818e-05 -0.00010648773 -1582.9433 0 1689900 -1582.9433 -1582.9433 2.9976173e-07 7.0540071e-07 3.4606977e-07 -1.5218529e-07 -1582.9433 0 1689932 -1582.9433 -1582.9433 -6.2759789e-08 -7.7330928e-08 -1.5909984e-08 -9.5038456e-08 -1582.9433 0 Loop time of 2.33866 on 1 procs for 924 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 = -1582.92525553 -1582.94328516 -1582.94328516 Force two-norm initial, final = 6.59818 1.988e-10 Force max component initial, final = 6.35332 1.097e-10 Final line search alpha, max atom move = 1 1.097e-10 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6476 | 1.6476 | 1.6476 | 0.0 | 70.45 Neigh | 0.35942 | 0.35942 | 0.35942 | 0.0 | 15.37 Comm | 0.090693 | 0.090693 | 0.090693 | 0.0 | 3.88 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 0.05 Other | | 0.2395 | | | 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: 59456 ave 59456 max 59456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59456 Ave neighs/atom = 512.552 Neighbor list builds = 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 : 1689932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689932 -1583.4176 -1583.4176 -2253.5062 588.37647 -253.11537 -7095.7797 -1583.4176 0 1690000 -1583.4475 -1583.4475 82.15891 172.13576 -99.533375 173.87435 -1583.4475 0 1690100 -1583.4482 -1583.4482 -2.7139396 6.4564502 -16.71616 2.117891 -1583.4482 0 1690200 -1583.4482 -1583.4482 4.0490642 3.6969653 -1.4157441 9.8659714 -1583.4482 0 1690300 -1583.4482 -1583.4482 -0.22053814 -0.33596567 0.070222972 -0.39587172 -1583.4482 0 1690400 -1583.4482 -1583.4482 -0.022606805 -0.065892407 -0.038040449 0.03611244 -1583.4482 0 1690500 -1583.4482 -1583.4482 0.00077049216 0.00037582603 0.0011947651 0.00074088534 -1583.4482 0 1690600 -1583.4482 -1583.4482 -0.00011468873 -0.00028943626 0.00011098247 -0.0001656124 -1583.4482 0 1690700 -1583.4482 -1583.4482 6.008261e-07 7.2439975e-07 6.6479642e-07 4.1328213e-07 -1583.4482 0 1690706 -1583.4482 -1583.4482 9.6728384e-07 9.3909285e-07 3.4699112e-07 1.6157676e-06 -1583.4482 0 Loop time of 2.4946 on 1 procs for 774 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 = -1583.41758237 -1583.44819224 -1583.44819224 Force two-norm initial, final = 8.50714 2.38607e-09 Force max component initial, final = 8.18857 1.8646e-09 Final line search alpha, max atom move = 1 1.8646e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7488 | 1.7488 | 1.7488 | 0.0 | 70.11 Neigh | 0.37785 | 0.37785 | 0.37785 | 0.0 | 15.15 Comm | 0.11935 | 0.11935 | 0.11935 | 0.0 | 4.78 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.03 Other | | 0.2475 | | | 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: 59416 ave 59416 max 59416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59416 Ave neighs/atom = 512.207 Neighbor list builds = 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 : 1690706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690706 -1584.0335 -1584.0335 -2746.9815 659.44015 -272.0582 -8628.3264 -1584.0335 0 1690800 -1584.0784 -1584.0784 -302.31491 -295.98228 -572.2786 -38.683838 -1584.0784 0 1690900 -1584.0797 -1584.0797 20.354892 32.153197 10.29302 18.618457 -1584.0797 0 1691000 -1584.0797 -1584.0797 -13.873291 -29.12208 -11.074766 -1.4230254 -1584.0797 0 1691100 -1584.0797 -1584.0797 0.99128046 1.4286297 0.28382952 1.2613821 -1584.0797 0 1691200 -1584.0797 -1584.0797 -0.063156924 0.23633055 0.013659132 -0.43946045 -1584.0797 0 1691300 -1584.0797 -1584.0797 0.14689865 -0.23948725 0.39232466 0.28785853 -1584.0797 0 1691400 -1584.0797 -1584.0797 -0.085210212 0.17660443 -0.033715426 -0.39851964 -1584.0797 0 1691500 -1584.0797 -1584.0797 0.026779067 -0.22700612 0.1581896 0.14915372 -1584.0797 0 1691600 -1584.0797 -1584.0797 6.8001488e-05 -1.5773066e-05 0.00016167468 5.8102853e-05 -1584.0797 0 1691700 -1584.0797 -1584.0797 5.1255376e-08 8.6537262e-07 1.7320281e-06 -2.4436346e-06 -1584.0797 0 1691744 -1584.0797 -1584.0797 -5.3201339e-07 2.8427574e-07 -2.1753402e-06 2.9502429e-07 -1584.0797 0 Loop time of 2.10933 on 1 procs for 1038 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 = -1584.03346927 -1584.07974716 -1584.07974716 Force two-norm initial, final = 10.3403 2.55739e-09 Force max component initial, final = 9.95415 2.50878e-09 Final line search alpha, max atom move = 1 2.50878e-09 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5417 | 1.5417 | 1.5417 | 0.0 | 73.09 Neigh | 0.29787 | 0.29787 | 0.29787 | 0.0 | 14.12 Comm | 0.089632 | 0.089632 | 0.089632 | 0.0 | 4.25 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 0.05 Other | | 0.1787 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59456 ave 59456 max 59456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59456 Ave neighs/atom = 512.552 Neighbor list builds = 276 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691744 -1584.7758 -1584.7758 -3224.2531 677.23814 -311.3361 -10038.661 -1584.7758 0 1691800 -1584.8383 -1584.8383 -60.834056 -61.156986 -57.645445 -63.699737 -1584.8383 0 1691900 -1584.8403 -1584.8403 -12.85067 -20.646828 5.0489613 -22.954144 -1584.8403 0 1692000 -1584.8404 -1584.8404 10.83694 -23.393268 41.131868 14.772221 -1584.8404 0 1692100 -1584.8404 -1584.8404 -0.30486816 -4.7693908 3.5596853 0.2951011 -1584.8404 0 1692200 -1584.8404 -1584.8404 -0.066849836 -0.016668249 -0.077778448 -0.10610281 -1584.8404 0 1692300 -1584.8404 -1584.8404 -0.010623913 0.00036325341 0.0052914122 -0.037526406 -1584.8404 0 1692400 -1584.8404 -1584.8404 -0.012838818 -0.017972208 -0.010208882 -0.010335366 -1584.8404 0 1692500 -1584.8404 -1584.8404 -0.00029978832 -0.00031684537 -0.00032570981 -0.00025680979 -1584.8404 0 1692600 -1584.8404 -1584.8404 -8.0119096e-07 -6.2094177e-07 -1.6864497e-06 -9.618142e-08 -1584.8404 0 1692644 -1584.8404 -1584.8404 4.8292086e-10 -3.947512e-07 6.8406769e-08 3.2779319e-07 -1584.8404 0 Loop time of 2.3861 on 1 procs for 900 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 = -1584.77583151 -1584.84037158 -1584.84037158 Force two-norm initial, final = 12.0287 6.02243e-10 Force max component initial, final = 11.577 4.5502e-10 Final line search alpha, max atom move = 1 4.5502e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7918 | 1.7918 | 1.7918 | 0.0 | 75.09 Neigh | 0.3078 | 0.3078 | 0.3078 | 0.0 | 12.90 Comm | 0.077887 | 0.077887 | 0.077887 | 0.0 | 3.26 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.04 Other | | 0.2074 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1692644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692644 -1585.6436 -1585.6436 -3666.4634 648.47223 -332.0628 -11315.8 -1585.6436 0 1692700 -1585.7248 -1585.7248 -84.030688 -324.78025 -158.42826 231.11644 -1585.7248 0 1692800 -1585.7275 -1585.7275 -50.54595 -98.877387 119.09939 -171.85985 -1585.7275 0 1692900 -1585.7275 -1585.7275 -0.87850489 -0.83758742 -0.61622469 -1.1817026 -1585.7275 0 1693000 -1585.7275 -1585.7275 -0.83956473 -1.8308864 0.0045593572 -0.69236717 -1585.7275 0 1693100 -1585.7275 -1585.7275 0.53614779 8.1929957 -3.7666261 -2.8179263 -1585.7275 0 1693200 -1585.7275 -1585.7275 -0.096115945 0.15886283 -0.1088422 -0.33836847 -1585.7275 0 1693300 -1585.7275 -1585.7275 0.043970463 0.025383293 0.0068861393 0.099641957 -1585.7275 0 1693400 -1585.7275 -1585.7275 0.00069800729 0.00049841376 0.0018243205 -0.00022871242 -1585.7275 0 1693500 -1585.7275 -1585.7275 0.00038536963 -0.0022228162 0.0020046832 0.0013742419 -1585.7275 0 1693600 -1585.7275 -1585.7275 3.8992636e-05 5.1569359e-06 -4.2114217e-05 0.00015393519 -1585.7275 0 1693700 -1585.7275 -1585.7275 2.2609182e-08 1.1373557e-06 8.0788932e-07 -1.8774175e-06 -1585.7275 0 1693761 -1585.7275 -1585.7275 8.493345e-07 3.7205446e-07 1.0028601e-06 1.1730889e-06 -1585.7275 0 Loop time of 3.52263 on 1 procs for 1117 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 = -1585.64355404 -1585.72748352 -1585.72748352 Force two-norm initial, final = 13.5552 1.83658e-09 Force max component initial, final = 13.0442 1.3523e-09 Final line search alpha, max atom move = 1 1.3523e-09 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5727 | 2.5727 | 2.5727 | 0.0 | 73.03 Neigh | 0.45805 | 0.45805 | 0.45805 | 0.0 | 13.00 Comm | 0.13006 | 0.13006 | 0.13006 | 0.0 | 3.69 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.01 Modify | 0.0011926 | 0.0011926 | 0.0011926 | 0.0 | 0.03 Other | | 0.3604 | | | 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: 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 = 213 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 : 1693761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693761 -1586.624 -1586.624 -4066.5317 493.67911 -314.38046 -12378.894 -1586.624 0 1693800 -1586.7188 -1586.7188 -1024.2058 -1870.4229 2.8111791 -1205.0057 -1586.7188 0 1693900 -1586.7243 -1586.7243 294.3745 290.20195 -1895.4827 2488.4043 -1586.7243 0 1694000 -1586.7258 -1586.7258 0.4533998 10.579882 -28.832921 19.613238 -1586.7258 0 1694100 -1586.7258 -1586.7258 -5.6067147 -15.236165 4.6202312 -6.2042109 -1586.7258 0 1694200 -1586.7258 -1586.7258 -0.031991513 -1.3314709 0.17360331 1.0618931 -1586.7258 0 1694300 -1586.7258 -1586.7258 0.49735595 1.076594 0.45397229 -0.038498411 -1586.7258 0 1694400 -1586.7258 -1586.7258 0.1485606 0.46963112 0.0099352249 -0.033884543 -1586.7258 0 1694500 -1586.7258 -1586.7258 -0.022938918 0.030601434 -0.064024595 -0.035393593 -1586.7258 0 1694600 -1586.7258 -1586.7258 -0.0004160797 -5.3211481e-05 -5.7107828e-06 -0.0011893168 -1586.7258 0 1694700 -1586.7258 -1586.7258 -9.7487633e-06 -7.652209e-06 -4.0928805e-06 -1.75012e-05 -1586.7258 0 1694800 -1586.7258 -1586.7258 -2.4137395e-07 -2.4320863e-07 -2.6464374e-07 -2.1626948e-07 -1586.7258 0 1694889 -1586.7258 -1586.7258 1.9378546e-08 1.4033886e-08 9.2839447e-09 3.4817806e-08 -1586.7258 0 Loop time of 3.6632 on 1 procs for 1128 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1586.62403819 -1586.72581817 -1586.72581817 Force two-norm initial, final = 14.8173 9.70862e-11 Force max component initial, final = 14.2627 4.0118e-11 Final line search alpha, max atom move = 1 4.0118e-11 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7786 | 2.7786 | 2.7786 | 0.0 | 75.85 Neigh | 0.38109 | 0.38109 | 0.38109 | 0.0 | 10.40 Comm | 0.13961 | 0.13961 | 0.13961 | 0.0 | 3.81 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.01 Modify | 0.0013797 | 0.0013797 | 0.0013797 | 0.0 | 0.04 Other | | 0.3622 | | | 9.89 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: 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 = 272 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694889 -1587.6847 -1587.6847 -4296.864 263.56548 -247.29131 -12906.866 -1587.6847 0 1694900 -1587.7742 -1587.7742 1066.3746 998.78451 -910.05748 3110.3969 -1587.7742 0 1695000 -1587.7954 -1587.7954 379.40902 580.62846 538.92239 18.676211 -1587.7954 0 1695100 -1587.7977 -1587.7977 26.26707 31.6423 17.660377 29.498531 -1587.7977 0 1695200 -1587.7977 -1587.7977 -8.3992877 -26.02466 -23.044513 23.871311 -1587.7977 0 1695300 -1587.7977 -1587.7977 -0.17401607 0.065963695 -0.38966499 -0.19834692 -1587.7977 0 1695400 -1587.7977 -1587.7977 0.1487515 0.40360509 1.0628447 -1.0201952 -1587.7977 0 1695500 -1587.7977 -1587.7977 0.091967868 0.08145128 0.29359658 -0.099144261 -1587.7977 0 1695562 -1587.7977 -1587.7977 -0.0010582693 -0.026432418 0.030956234 -0.0076986241 -1587.7977 0 Loop time of 2.8217 on 1 procs for 673 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 = -1587.68470876 -1587.79771419 -1587.79771419 Force two-norm initial, final = 15.4466 5.6459e-05 Force max component initial, final = 14.8634 3.56322e-05 Final line search alpha, max atom move = 1 3.56322e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7958 | 1.7958 | 1.7958 | 0.0 | 63.64 Neigh | 0.65855 | 0.65855 | 0.65855 | 0.0 | 23.34 Comm | 0.10549 | 0.10549 | 0.10549 | 0.0 | 3.74 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.03 Other | | 0.2609 | | | 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: 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 = 269 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 : 1695562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695562 -1588.7642 -1588.7642 -4279.9303 -65.617627 -76.833138 -12697.34 -1588.7642 0 1695600 -1588.8676 -1588.8676 -1076.5503 326.54596 -1057.3926 -2498.8044 -1588.8676 0 1695700 -1588.8746 -1588.8746 -40.341881 -110.24807 41.531165 -52.308735 -1588.8746 0 1695800 -1588.875 -1588.875 3.3530506 -24.295734 23.538733 10.816153 -1588.875 0 1695900 -1588.875 -1588.875 6.7105602 6.7973774 16.781073 -3.4467698 -1588.875 0 1696000 -1588.875 -1588.875 12.264878 19.446315 -6.8012636 24.149582 -1588.875 0 1696100 -1588.875 -1588.875 -0.062490775 -0.51241637 -0.42933949 0.75428354 -1588.875 0 1696200 -1588.875 -1588.875 -0.0058832391 -0.019396065 -0.015398348 0.017144696 -1588.875 0 1696300 -1588.875 -1588.875 -6.8901903e-05 9.4986589e-05 -0.00027278944 -2.8902858e-05 -1588.875 0 1696367 -1588.875 -1588.875 1.8754375e-06 7.7197516e-06 1.1787024e-05 -1.3880464e-05 -1588.875 0 Loop time of 2.91919 on 1 procs for 805 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 = -1588.76421455 -1588.87497 -1588.87497 Force two-norm initial, final = 15.1968 2.2816e-08 Force max component initial, final = 14.6144 1.59774e-08 Final line search alpha, max atom move = 1 1.59774e-08 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9949 | 1.9949 | 1.9949 | 0.0 | 68.34 Neigh | 0.52293 | 0.52293 | 0.52293 | 0.0 | 17.91 Comm | 0.10539 | 0.10539 | 0.10539 | 0.0 | 3.61 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.03 Other | | 0.2949 | | | 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: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 246 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696367 -1589.7599 -1589.7599 -3899.8053 -549.49004 191.09291 -11341.019 -1589.7599 0 1696400 -1589.8416 -1589.8416 -10.604632 241.71738 -529.49412 255.96285 -1589.8416 0 1696500 -1589.8481 -1589.8481 4.911314 48.891341 -97.542649 63.385251 -1589.8481 0 1696600 -1589.8486 -1589.8486 -8.0256403 -7.658524 -3.603346 -12.815051 -1589.8486 0 1696700 -1589.8486 -1589.8486 -22.75941 -14.280443 -43.60429 -10.393497 -1589.8486 0 1696800 -1589.8486 -1589.8486 -0.48785504 -0.76977648 -0.53811042 -0.15567823 -1589.8486 0 1696900 -1589.8486 -1589.8486 0.58601715 2.2842509 -0.66719799 0.14099857 -1589.8486 0 1697000 -1589.8486 -1589.8486 0.029622565 0.063198432 -0.06081944 0.086488702 -1589.8486 0 1697100 -1589.8486 -1589.8486 -0.0061157033 -0.0049445301 -0.0081755317 -0.0052270481 -1589.8486 0 1697200 -1589.8486 -1589.8486 -2.4903521e-05 -2.2653715e-05 -1.8024624e-05 -3.4032223e-05 -1589.8486 0 1697247 -1589.8486 -1589.8486 5.9822655e-09 2.0903913e-08 -9.372908e-09 6.4157919e-09 -1589.8486 0 Loop time of 2.61411 on 1 procs for 880 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 = -1589.7598724 -1589.84863364 -1589.84863364 Force two-norm initial, final = 13.5962 1.05076e-10 Force max component initial, final = 13.0467 2.40348e-11 Final line search alpha, max atom move = 1 2.40348e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9018 | 1.9018 | 1.9018 | 0.0 | 72.75 Neigh | 0.3625 | 0.3625 | 0.3625 | 0.0 | 13.87 Comm | 0.10844 | 0.10844 | 0.10844 | 0.0 | 4.15 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.04 Other | | 0.2402 | | | 9.19 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: 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 = 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 : 1697247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697247 -1590.5273 -1590.5273 -2910.1386 -1006.1333 663.26066 -8387.5433 -1590.5273 0 1697300 -1590.5737 -1590.5737 -89.061916 580.85723 -515.98952 -332.05345 -1590.5737 0 1697400 -1590.5759 -1590.5759 209.65974 375.17406 224.51181 29.293359 -1590.5759 0 1697500 -1590.5761 -1590.5761 -11.323073 -34.626528 38.128905 -37.471595 -1590.5761 0 1697600 -1590.5761 -1590.5761 3.8090852 -20.08537 26.365663 5.146963 -1590.5761 0 1697700 -1590.5761 -1590.5761 -0.84257771 -0.84875634 -1.1551416 -0.52383525 -1590.5761 0 1697800 -1590.5761 -1590.5761 2.8190417 2.622305 -0.58698888 6.4218091 -1590.5761 0 1697900 -1590.5761 -1590.5761 -4.0391445 -1.8068744 -9.110621 -1.1999382 -1590.5761 0 1698000 -1590.5761 -1590.5761 -0.054062379 -0.02707111 -0.035895639 -0.099220389 -1590.5761 0 1698100 -1590.5761 -1590.5761 -0.00035085046 -0.001372309 0.0022742124 -0.0019544548 -1590.5761 0 1698200 -1590.5761 -1590.5761 7.3925758e-06 4.2509335e-06 8.988304e-06 8.93849e-06 -1590.5761 0 1698287 -1590.5761 -1590.5761 7.415675e-09 7.746271e-09 1.2693262e-09 1.3231428e-08 -1590.5761 0 Loop time of 2.27121 on 1 procs for 1040 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 = -1590.52733773 -1590.57607973 -1590.57607973 Force two-norm initial, final = 10.1516 2.72554e-11 Force max component initial, final = 9.64476 1.52158e-11 Final line search alpha, max atom move = 1 1.52158e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5318 | 1.5318 | 1.5318 | 0.0 | 67.44 Neigh | 0.40216 | 0.40216 | 0.40216 | 0.0 | 17.71 Comm | 0.090138 | 0.090138 | 0.090138 | 0.0 | 3.97 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.0011203 | 0.0011203 | 0.0011203 | 0.0 | 0.05 Other | | 0.2458 | | | 10.82 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: 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 = 295 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 : 1698287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698287 -1590.9185 -1590.9185 -1467.3736 -1480.9037 1172.1256 -4093.3429 -1590.9185 0 1698300 -1590.9278 -1590.9278 -684.65711 -220.81347 -1163.5628 -669.5951 -1590.9278 0 1698400 -1590.9298 -1590.9298 -7.8910897 -3.8367338 -4.1407296 -15.695806 -1590.9298 0 1698500 -1590.9299 -1590.9299 1.4449352 1.3792064 1.1366119 1.8189875 -1590.9299 0 1698600 -1590.9299 -1590.9299 -0.48089834 0.48939702 0.76352696 -2.695619 -1590.9299 0 1698700 -1590.9299 -1590.9299 0.26262814 -0.66505652 0.61277785 0.8401631 -1590.9299 0 1698800 -1590.9299 -1590.9299 0.17639831 0.26377111 0.35694825 -0.091524434 -1590.9299 0 1698900 -1590.9299 -1590.9299 0.028570636 -0.039563856 0.082688681 0.042587084 -1590.9299 0 1699000 -1590.9299 -1590.9299 -0.0010731016 0.00061108131 -0.0031250075 -0.00070537872 -1590.9299 0 1699100 -1590.9299 -1590.9299 -0.00017322472 0.0003205645 -0.00056258129 -0.00027765737 -1590.9299 0 1699200 -1590.9299 -1590.9299 -2.2174517e-08 -4.235129e-08 -1.3065035e-08 -1.1107225e-08 -1590.9299 0 1699236 -1590.9299 -1590.9299 -5.6376444e-08 -2.285747e-08 -9.3404139e-08 -5.2867721e-08 -1590.9299 0 Loop time of 1.87953 on 1 procs for 949 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 = -1590.91845072 -1590.92986765 -1590.92986765 Force two-norm initial, final = 5.37101 1.69242e-10 Force max component initial, final = 4.70542 1.07346e-10 Final line search alpha, max atom move = 1 1.07346e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3941 | 1.3941 | 1.3941 | 0.0 | 74.17 Neigh | 0.21042 | 0.21042 | 0.21042 | 0.0 | 11.20 Comm | 0.069094 | 0.069094 | 0.069094 | 0.0 | 3.68 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.0012274 | 0.0012274 | 0.0012274 | 0.0 | 0.07 Other | | 0.2044 | | | 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: 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 = 176 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699236 -1590.865 -1590.865 181.68929 -1958.7286 1686.1376 817.65887 -1590.865 0 1699300 -1590.8658 -1590.8658 3.4628766 6.8408158 12.904391 -9.3565769 -1590.8658 0 1699400 -1590.8658 -1590.8658 -0.38384231 0.34253664 -0.31547183 -1.1785917 -1590.8658 0 1699500 -1590.8658 -1590.8658 -0.029494259 -0.43490714 0.33444328 0.011981083 -1590.8658 0 1699600 -1590.8658 -1590.8658 0.13740522 -0.23296575 0.38396871 0.26121271 -1590.8658 0 1699700 -1590.8658 -1590.8658 0.01224689 0.0082642765 0.012976245 0.015500149 -1590.8658 0 1699800 -1590.8658 -1590.8658 -0.0020271734 -0.0074519362 -0.0026096418 0.0039800578 -1590.8658 0 1699900 -1590.8658 -1590.8658 -0.002759595 -0.0054856183 -0.0044669665 0.0016737998 -1590.8658 0 1700000 -1590.8658 -1590.8658 1.106266e-06 -7.447191e-05 -2.6260245e-05 0.00010405095 -1590.8658 0 1700063 -1590.8658 -1590.8658 1.3177146e-06 1.0440535e-06 1.9939259e-06 9.1516458e-07 -1590.8658 0 Loop time of 1.67997 on 1 procs for 827 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 = -1590.86504874 -1590.86579455 -1590.86579455 Force two-norm initial, final = 3.12964 2.8104e-09 Force max component initial, final = 2.25129 2.29151e-09 Final line search alpha, max atom move = 1 2.29151e-09 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2797 | 1.2797 | 1.2797 | 0.0 | 76.17 Neigh | 0.20241 | 0.20241 | 0.20241 | 0.0 | 12.05 Comm | 0.053525 | 0.053525 | 0.053525 | 0.0 | 3.19 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.06 Other | | 0.1432 | | | 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: 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 = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700063 -1590.4309 -1590.4309 1775.4126 -2102.797 2090.1489 5338.8858 -1590.4309 0 1700100 -1590.4477 -1590.4477 46.093665 -118.6709 272.14917 -15.197283 -1590.4477 0 1700200 -1590.4488 -1590.4488 -19.675066 -6.4732398 -110.3643 57.812343 -1590.4488 0 1700300 -1590.4489 -1590.4489 -9.2278362 -11.432652 3.145272 -19.396128 -1590.4489 0 1700400 -1590.4489 -1590.4489 0.41467681 -2.0549552 -0.42356675 3.7225524 -1590.4489 0 1700500 -1590.4489 -1590.4489 0.41288915 0.54664524 0.57635093 0.11567128 -1590.4489 0 1700600 -1590.4489 -1590.4489 0.03790713 0.068255213 -3.2989831e-05 0.045499168 -1590.4489 0 1700700 -1590.4489 -1590.4489 0.087442464 -0.039673174 0.04116116 0.26083941 -1590.4489 0 1700800 -1590.4489 -1590.4489 -0.0087734428 -0.047059778 0.033168996 -0.012429547 -1590.4489 0 1700900 -1590.4489 -1590.4489 4.3274637e-05 0.00010271784 0.00013919745 -0.00011209137 -1590.4489 0 1701000 -1590.4489 -1590.4489 8.4626774e-06 1.1196768e-05 5.5425176e-06 8.6487468e-06 -1590.4489 0 1701030 -1590.4489 -1590.4489 -1.8160405e-07 -7.3387043e-07 1.8222416e-07 6.8341332e-09 -1590.4489 0 Loop time of 2.21754 on 1 procs for 967 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 = -1590.4308775 -1590.44887815 -1590.44887815 Force two-norm initial, final = 7.25696 1.31184e-09 Force max component initial, final = 6.13642 8.43798e-10 Final line search alpha, max atom move = 1 8.43798e-10 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.749 | 1.749 | 1.749 | 0.0 | 78.87 Neigh | 0.20563 | 0.20563 | 0.20563 | 0.0 | 9.27 Comm | 0.082457 | 0.082457 | 0.082457 | 0.0 | 3.72 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.05 Other | | 0.1791 | | | 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: 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 = 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 : 1701030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701030 -1589.7697 -1589.7697 2909.7163 -2045.7977 2246.8602 8528.0863 -1589.7697 0 1701100 -1589.8112 -1589.8112 -4.4402323 13.11108 10.581192 -37.012969 -1589.8112 0 1701200 -1589.8119 -1589.8119 -9.8909627 -5.7491638 -11.805985 -12.117739 -1589.8119 0 1701300 -1589.8119 -1589.8119 6.4818916 21.46326 -2.9197159 0.90213028 -1589.8119 0 1701400 -1589.8119 -1589.8119 0.71032972 5.392183 -3.5202079 0.25901407 -1589.8119 0 1701500 -1589.8119 -1589.8119 -0.51725843 -1.2024197 1.3141508 -1.6635064 -1589.8119 0 1701600 -1589.8119 -1589.8119 0.061478989 0.15139852 0.013620922 0.019417523 -1589.8119 0 1701700 -1589.8119 -1589.8119 0.0053803051 -0.020694461 0.0039657154 0.032869661 -1589.8119 0 1701800 -1589.8119 -1589.8119 -0.00047001163 -0.0001424032 -0.00019204455 -0.0010755871 -1589.8119 0 1701900 -1589.8119 -1589.8119 -3.1025615e-06 -1.4049952e-05 6.5214747e-06 -1.7792076e-06 -1589.8119 0 1701970 -1589.8119 -1589.8119 3.6596465e-08 5.7015883e-08 -5.8589281e-09 5.8632439e-08 -1589.8119 0 Loop time of 2.49363 on 1 procs for 940 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 = -1589.76968112 -1589.81187787 -1589.81187787 Force two-norm initial, final = 10.7973 1.83985e-10 Force max component initial, final = 9.80372 6.7398e-11 Final line search alpha, max atom move = 1 6.7398e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8256 | 1.8256 | 1.8256 | 0.0 | 73.21 Neigh | 0.37039 | 0.37039 | 0.37039 | 0.0 | 14.85 Comm | 0.072999 | 0.072999 | 0.072999 | 0.0 | 2.93 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.04 Other | | 0.2233 | | | 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: 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 = 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 : 1701970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701970 -1590.3811 -1590.3811 -2494.3931 -480.89275 62.921721 -7065.2082 -1590.3811 0 1702000 -1590.4124 -1590.4124 375.80158 560.86165 986.76863 -420.22553 -1590.4124 0 1702100 -1590.4146 -1590.4146 32.011778 76.062213 189.86628 -169.89316 -1590.4146 0 1702200 -1590.4147 -1590.4147 1.0033313 -2.0153941 -1.0429348 6.0683227 -1590.4147 0 1702300 -1590.4147 -1590.4147 1.2790926 2.5152078 -1.0896612 2.4117311 -1590.4147 0 1702400 -1590.4148 -1590.4148 0.079480639 0.40417898 0.38522662 -0.55096369 -1590.4148 0 1702500 -1590.4148 -1590.4148 0.1216047 0.15494328 0.12864588 0.081224952 -1590.4148 0 1702600 -1590.4148 -1590.4148 -0.1567337 -0.0014984654 -0.14173664 -0.326966 -1590.4148 0 1702700 -1590.4148 -1590.4148 -0.19297131 -0.03525356 -0.230314 -0.31334638 -1590.4148 0 1702779 -1590.4148 -1590.4148 -0.0024858457 -0.025083852 -0.0076323041 0.025258619 -1590.4148 0 Loop time of 1.74127 on 1 procs for 809 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 = -1590.38112168 -1590.41475018 -1590.41475018 Force two-norm initial, final = 8.48586 4.34465e-05 Force max component initial, final = 8.12428 2.90464e-05 Final line search alpha, max atom move = 1 2.90464e-05 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.194 | 1.194 | 1.194 | 0.0 | 68.57 Neigh | 0.30413 | 0.30413 | 0.30413 | 0.0 | 17.47 Comm | 0.062646 | 0.062646 | 0.062646 | 0.0 | 3.60 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.05 Other | | 0.1794 | | | 10.30 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: 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 = 222 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702779 -1589.6941 -1589.6941 3110.0394 -2121.8738 2475.8215 8976.1706 -1589.6941 0 1702800 -1589.7343 -1589.7343 452.29893 277.44528 1068.4798 10.971738 -1589.7343 0 1702900 -1589.7403 -1589.7403 271.6814 458.44501 440.98993 -84.390745 -1589.7403 0 1703000 -1589.7408 -1589.7408 34.857327 -5.4375551 6.8041605 103.20537 -1589.7408 0 1703100 -1589.7408 -1589.7408 5.4683198 7.6334164 2.6320491 6.1394941 -1589.7408 0 1703200 -1589.7408 -1589.7408 0.21401365 -0.60065972 0.77052701 0.47217366 -1589.7408 0 1703300 -1589.7408 -1589.7408 -0.005402788 -0.03661362 0.040766815 -0.02036156 -1589.7408 0 1703400 -1589.7408 -1589.7408 -0.00019382196 -0.0015206942 0.0027234693 -0.001784241 -1589.7408 0 1703500 -1589.7408 -1589.7408 -2.2565308e-06 0.00023235097 -0.00023634462 -2.7759348e-06 -1589.7408 0 1703600 -1589.7408 -1589.7408 -1.2109649e-08 -8.5219815e-08 3.2985265e-08 1.5905604e-08 -1589.7408 0 1703700 -1589.7408 -1589.7408 -1.278201e-07 -2.6059709e-08 -3.4181794e-07 -1.5582641e-08 -1589.7408 0 1703785 -1589.7408 -1589.7408 1.4116198e-09 -1.1131265e-08 5.3381559e-09 1.0027968e-08 -1589.7408 0 Loop time of 2.97104 on 1 procs for 1006 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 = -1589.6940605 -1589.7408017 -1589.7408017 Force two-norm initial, final = 11.3916 2.21631e-11 Force max component initial, final = 10.3189 1.28023e-11 Final line search alpha, max atom move = 1 1.28023e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1897 | 2.1897 | 2.1897 | 0.0 | 73.70 Neigh | 0.3808 | 0.3808 | 0.3808 | 0.0 | 12.82 Comm | 0.12212 | 0.12212 | 0.12212 | 0.0 | 4.11 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.01 Modify | 0.0012984 | 0.0012984 | 0.0012984 | 0.0 | 0.04 Other | | 0.2768 | | | 9.32 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: 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 = 249 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 : 1703785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703785 -1588.999 -1588.999 3204.4821 -1870.8421 2243.5297 9240.7589 -1588.999 0 1703800 -1589.0391 -1589.0391 -844.1309 454.88819 -2883.7073 -103.57362 -1589.0391 0 1703900 -1589.0481 -1589.0481 34.758928 79.032111 27.180762 -1.9360876 -1589.0481 0 1704000 -1589.0483 -1589.0483 -20.131524 -21.463018 -14.536968 -24.394586 -1589.0483 0 1704100 -1589.0483 -1589.0483 -2.083804 -0.21072498 -3.9838362 -2.0568507 -1589.0483 0 1704200 -1589.0483 -1589.0483 -1.0460921 -3.4240351 -0.61506094 0.90081989 -1589.0483 0 1704300 -1589.0483 -1589.0483 -1.6998812 -1.8089611 -2.085548 -1.2051346 -1589.0483 0 1704400 -1589.0483 -1589.0483 0.20876486 0.92456366 1.6364484 -1.9347175 -1589.0483 0 1704500 -1589.0483 -1589.0483 -0.075608249 -1.1146035 1.1667098 -0.27893106 -1589.0483 0 1704600 -1589.0483 -1589.0483 -0.048294838 -0.033996913 -0.055137101 -0.0557505 -1589.0483 0 1704700 -1589.0483 -1589.0483 2.7136179e-06 -3.0766646e-05 -3.5278515e-06 4.2435351e-05 -1589.0483 0 1704800 -1589.0483 -1589.0483 1.7767878e-07 6.2146316e-07 1.794279e-06 -1.8827058e-06 -1589.0483 0 1704889 -1589.0483 -1589.0483 -2.2708456e-08 2.521192e-08 -1.1165749e-08 -8.2171538e-08 -1589.0483 0 Loop time of 2.41164 on 1 procs for 1104 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 = -1588.99896833 -1589.04833811 -1589.04833811 Force two-norm initial, final = 11.5776 1.21772e-10 Force max component initial, final = 10.6262 9.44865e-11 Final line search alpha, max atom move = 1 9.44865e-11 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.78 | 1.78 | 1.78 | 0.0 | 73.81 Neigh | 0.30381 | 0.30381 | 0.30381 | 0.0 | 12.60 Comm | 0.086314 | 0.086314 | 0.086314 | 0.0 | 3.58 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.01 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.05 Other | | 0.2401 | | | 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: 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 = 237 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 : 1704889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704889 -1588.3685 -1588.3685 2914.3284 -1620.448 1873.7115 8489.7219 -1588.3685 0 1704900 -1588.4024 -1588.4024 -431.44567 -412.52357 -630.2874 -251.52604 -1588.4024 0 1705000 -1588.4098 -1588.4098 29.985137 18.030471 61.081121 10.843819 -1588.4098 0 1705100 -1588.4104 -1588.4104 -6.597078 -2.2521184 -9.0398995 -8.4992162 -1588.4104 0 1705200 -1588.4104 -1588.4104 -6.2243631 0.16776666 -5.1592528 -13.681603 -1588.4104 0 1705300 -1588.4104 -1588.4104 -0.99253459 -0.68800456 -0.19785841 -2.0917408 -1588.4104 0 1705400 -1588.4104 -1588.4104 -0.43310492 -0.64838537 -0.24430904 -0.40662035 -1588.4104 0 1705500 -1588.4104 -1588.4104 0.024909272 0.023460049 0.0095098259 0.04175794 -1588.4104 0 1705600 -1588.4104 -1588.4104 0.0079347293 0.007924092 0.0079487068 0.007931389 -1588.4104 0 1705659 -1588.4104 -1588.4104 -2.0232037e-07 6.6013858e-06 -1.4368273e-05 7.1599256e-06 -1588.4104 0 Loop time of 1.82772 on 1 procs for 770 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 = -1588.36850323 -1588.41043646 -1588.41043646 Force two-norm initial, final = 10.5746 2.36648e-08 Force max component initial, final = 9.7657 1.65317e-08 Final line search alpha, max atom move = 1 1.65317e-08 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.389 | 1.389 | 1.389 | 0.0 | 76.00 Neigh | 0.22442 | 0.22442 | 0.22442 | 0.0 | 12.28 Comm | 0.051523 | 0.051523 | 0.051523 | 0.0 | 2.82 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.04 Other | | 0.1618 | | | 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: 59603 ave 59603 max 59603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59603 Ave neighs/atom = 513.819 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 : 1705659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705659 -1587.8378 -1587.8378 2504.0961 -1323.2248 1504.2277 7331.2854 -1587.8378 0 1705700 -1587.8664 -1587.8664 -11.293398 85.17722 -178.89349 59.836076 -1587.8664 0 1705800 -1587.8684 -1587.8684 -45.1698 -123.11038 4.1364436 -16.535468 -1587.8684 0 1705900 -1587.8684 -1587.8684 -5.7315695 -6.2677491 3.8393884 -14.766348 -1587.8684 0 1706000 -1587.8684 -1587.8684 1.0004677 -0.16271731 -2.5196675 5.6837878 -1587.8684 0 1706100 -1587.8684 -1587.8684 0.18204088 0.48252234 0.36819359 -0.30459328 -1587.8684 0 1706200 -1587.8684 -1587.8684 0.015940611 0.0058796519 0.022485754 0.019456427 -1587.8684 0 1706300 -1587.8684 -1587.8684 -0.00023408139 -0.00042540428 -6.1238067e-05 -0.00021560182 -1587.8684 0 1706392 -1587.8684 -1587.8684 -6.8831542e-05 -5.1307788e-05 -0.00011461776 -4.0569073e-05 -1587.8684 0 Loop time of 1.64244 on 1 procs for 733 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 = -1587.83781026 -1587.86842196 -1587.86842196 Force two-norm initial, final = 9.08034 1.5377e-07 Force max component initial, final = 8.43563 1.31912e-07 Final line search alpha, max atom move = 1 1.31912e-07 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2484 | 1.2484 | 1.2484 | 0.0 | 76.01 Neigh | 0.19595 | 0.19595 | 0.19595 | 0.0 | 11.93 Comm | 0.058118 | 0.058118 | 0.058118 | 0.0 | 3.54 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.05 Other | | 0.139 | | | 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: 59587 ave 59587 max 59587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59587 Ave neighs/atom = 513.681 Neighbor list builds = 169 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 : 1706392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706392 -1587.4257 -1587.4257 2014.2807 -958.60248 1180.0242 5821.4203 -1587.4257 0 1706400 -1587.4384 -1587.4384 -482.27296 -191.58578 -1151.976 -103.25711 -1587.4384 0 1706500 -1587.4447 -1587.4447 -20.912191 48.546754 -76.758806 -34.52452 -1587.4447 0 1706600 -1587.4448 -1587.4448 3.6519373 -10.800364 15.625262 6.1309136 -1587.4448 0 1706700 -1587.4448 -1587.4448 -2.8799974 -7.2001493 -3.0415123 1.6016694 -1587.4448 0 1706800 -1587.4448 -1587.4448 0.1536058 0.17480766 0.098562162 0.18744758 -1587.4448 0 1706900 -1587.4448 -1587.4448 -0.63789206 -0.45125693 -0.73518784 -0.72723141 -1587.4448 0 1707000 -1587.4448 -1587.4448 -0.10750107 0.20554936 -0.44246691 -0.08558566 -1587.4448 0 1707100 -1587.4448 -1587.4448 -0.0033639157 -0.001130144 0.0046026292 -0.013564232 -1587.4448 0 1707200 -1587.4448 -1587.4448 0.00045562784 0.00090812907 -0.00047960634 0.00093836077 -1587.4448 0 1707300 -1587.4448 -1587.4448 1.9715949e-06 9.4895661e-08 1.0152724e-06 4.8046166e-06 -1587.4448 0 1707352 -1587.4448 -1587.4448 5.1295461e-08 5.6114758e-08 1.9812932e-09 9.5790331e-08 -1587.4448 0 Loop time of 2.45183 on 1 procs for 960 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 = -1587.42574183 -1587.44478609 -1587.44478609 Force two-norm initial, final = 7.18174 1.52646e-10 Force max component initial, final = 6.70005 1.10246e-10 Final line search alpha, max atom move = 1 1.10246e-10 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9101 | 1.9101 | 1.9101 | 0.0 | 77.91 Neigh | 0.19885 | 0.19885 | 0.19885 | 0.0 | 8.11 Comm | 0.10222 | 0.10222 | 0.10222 | 0.0 | 4.17 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.04 Other | | 0.2394 | | | 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: 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 = 143 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 : 1707352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707352 -1587.1405 -1587.1405 1361.6912 -719.43643 796.72741 4007.7825 -1587.1405 0 1707400 -1587.1492 -1587.1492 -37.045819 57.644037 2.8959658 -171.67746 -1587.1492 0 1707500 -1587.1497 -1587.1497 -2.7463665 -2.5862773 -3.0118593 -2.640963 -1587.1497 0 1707600 -1587.1497 -1587.1497 1.3071963 2.0482019 -0.46766009 2.3410471 -1587.1497 0 1707700 -1587.1497 -1587.1497 0.22464518 -2.9606403 4.3228905 -0.68831466 -1587.1497 0 1707800 -1587.1497 -1587.1497 0.052823964 0.14050508 0.037579385 -0.019612578 -1587.1497 0 1707900 -1587.1497 -1587.1497 -0.0056371162 0.012749686 -0.021617653 -0.0080433814 -1587.1497 0 1708000 -1587.1497 -1587.1497 8.0189892e-05 -0.00027233294 -5.366587e-05 0.00056656849 -1587.1497 0 1708100 -1587.1497 -1587.1497 8.3532923e-06 4.7896594e-05 -2.3546982e-05 7.1026491e-07 -1587.1497 0 1708172 -1587.1497 -1587.1497 3.0710229e-08 4.4060272e-08 1.3755914e-08 3.4314502e-08 -1587.1497 0 Loop time of 2.4 on 1 procs for 820 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 = -1587.1404998 -1587.14972189 -1587.14972189 Force two-norm initial, final = 4.95368 8.15796e-11 Force max component initial, final = 4.61365 5.07299e-11 Final line search alpha, max atom move = 1 5.07299e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8805 | 1.8805 | 1.8805 | 0.0 | 78.36 Neigh | 0.23261 | 0.23261 | 0.23261 | 0.0 | 9.69 Comm | 0.11671 | 0.11671 | 0.11671 | 0.0 | 4.86 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.04 Other | | 0.1691 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 155 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 : 1708172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708172 -1586.9855 -1586.9855 759.90816 -344.6496 420.43357 2203.9405 -1586.9855 0 1708200 -1586.988 -1586.988 29.041489 44.854922 17.957856 24.311689 -1586.988 0 1708300 -1586.9883 -1586.9883 -27.249568 -12.229152 -7.6608912 -61.858662 -1586.9883 0 1708400 -1586.9883 -1586.9883 -1.4979415 -0.89340257 -1.886801 -1.713621 -1586.9883 0 1708500 -1586.9883 -1586.9883 -0.24666695 -0.19502364 -0.78132674 0.23634954 -1586.9883 0 1708600 -1586.9883 -1586.9883 -0.032358555 0.16921874 -0.045346402 -0.220948 -1586.9883 0 1708700 -1586.9883 -1586.9883 -0.022094944 -0.1067462 -0.019365268 0.059826633 -1586.9883 0 1708800 -1586.9883 -1586.9883 -0.01659298 -0.021201997 -0.010760297 -0.017816645 -1586.9883 0 1708900 -1586.9883 -1586.9883 0.0001225129 -0.00039748856 -0.0003529413 0.0011179685 -1586.9883 0 1708924 -1586.9883 -1586.9883 -0.0048289797 -0.0058644595 1.550902e-05 -0.0086379886 -1586.9883 0 Loop time of 1.80002 on 1 procs for 752 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 = -1586.9854648 -1586.98827722 -1586.98827722 Force two-norm initial, final = 2.7102 1.23165e-05 Force max component initial, final = 2.53749 9.94523e-06 Final line search alpha, max atom move = 1 9.94523e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3065 | 1.3065 | 1.3065 | 0.0 | 72.58 Neigh | 0.21324 | 0.21324 | 0.21324 | 0.0 | 11.85 Comm | 0.090345 | 0.090345 | 0.090345 | 0.0 | 5.02 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.05 Other | | 0.1889 | | | 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: 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 = 149 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708924 -1586.961 -1586.961 128.81972 -62.83752 72.205188 377.0915 -1586.961 0 1709000 -1586.9611 -1586.9611 -5.3439715 4.0243349 -13.515638 -6.5406114 -1586.9611 0 1709100 -1586.9611 -1586.9611 2.4731191 4.2818968 1.3434629 1.7939974 -1586.9611 0 1709200 -1586.9611 -1586.9611 -0.0017440571 -0.17879191 -0.0068641364 0.18042387 -1586.9611 0 1709300 -1586.9611 -1586.9611 0.06901738 0.094137689 0.044959097 0.067955355 -1586.9611 0 1709400 -1586.9611 -1586.9611 1.2227123e-05 -5.4325382e-05 8.6534259e-05 4.472491e-06 -1586.9611 0 1709489 -1586.9611 -1586.9611 3.5774389e-08 2.4951027e-07 -2.2623096e-07 8.4043864e-08 -1586.9611 0 Loop time of 1.25809 on 1 procs for 565 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 = -1586.96104533 -1586.96113101 -1586.96113101 Force two-norm initial, final = 0.465025 5.35914e-10 Force max component initial, final = 0.434197 2.873e-10 Final line search alpha, max atom move = 1 2.873e-10 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97282 | 0.97282 | 0.97282 | 0.0 | 77.33 Neigh | 0.11447 | 0.11447 | 0.11447 | 0.0 | 9.10 Comm | 0.034087 | 0.034087 | 0.034087 | 0.0 | 2.71 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.05 Other | | 0.136 | | | 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: 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 = 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 : 1709489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709489 -1587.0673 -1587.0673 -499.81309 220.88921 -275.62427 -1444.7042 -1587.0673 0 1709500 -1587.0683 -1587.0683 155.39417 -33.750874 200.61517 299.3182 -1587.0683 0 1709600 -1587.0685 -1587.0685 -9.8940386 -5.864496 -7.7202633 -16.097356 -1587.0685 0 1709700 -1587.0685 -1587.0685 -0.45673911 0.29932394 0.22827733 -1.8978186 -1587.0685 0 1709800 -1587.0685 -1587.0685 -0.067673592 0.1230707 0.045583942 -0.37167541 -1587.0685 0 1709872 -1587.0685 -1587.0685 0.17007215 0.26124515 0.098035244 0.15093606 -1587.0685 0 Loop time of 1.00645 on 1 procs for 383 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 = -1587.06734048 -1587.0685319 -1587.0685319 Force two-norm initial, final = 1.77164 0.000366097 Force max component initial, final = 1.66351 0.000300793 Final line search alpha, max atom move = 1 0.000300793 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74339 | 0.74339 | 0.74339 | 0.0 | 73.86 Neigh | 0.11861 | 0.11861 | 0.11861 | 0.0 | 11.79 Comm | 0.029102 | 0.029102 | 0.029102 | 0.0 | 2.89 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.04 Other | | 0.1148 | | | 11.41 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: 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 = 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 : 1709872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709872 -1587.3041 -1587.3041 -995.00729 606.67643 -548.85125 -3042.847 -1587.3041 0 1709900 -1587.3093 -1587.3093 44.332697 80.233469 -74.525968 127.29059 -1587.3093 0 1710000 -1587.3098 -1587.3098 -8.3228021 -6.7913257 -13.05575 -5.121331 -1587.3098 0 1710100 -1587.3099 -1587.3099 -3.6006552 -0.79657891 -9.1333892 -0.8719976 -1587.3099 0 1710200 -1587.3099 -1587.3099 0.77631312 0.37325043 0.20509986 1.7505891 -1587.3099 0 1710300 -1587.3099 -1587.3099 0.12491362 0.17000367 0.24372462 -0.038987428 -1587.3099 0 1710400 -1587.3099 -1587.3099 -0.0046919577 0.0040832303 -0.0042095652 -0.013949538 -1587.3099 0 1710500 -1587.3099 -1587.3099 3.3105759e-05 3.2297411e-05 3.416631e-05 3.2853555e-05 -1587.3099 0 1710567 -1587.3099 -1587.3099 -4.5710817e-08 -5.9601115e-08 -6.2188253e-08 -1.5343083e-08 -1587.3099 0 Loop time of 1.95389 on 1 procs for 695 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 = -1587.30408445 -1587.30986393 -1587.30986393 Force two-norm initial, final = 3.7648 1.19424e-10 Force max component initial, final = 3.5035 7.15956e-11 Final line search alpha, max atom move = 1 7.15956e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4687 | 1.4687 | 1.4687 | 0.0 | 75.17 Neigh | 0.27298 | 0.27298 | 0.27298 | 0.0 | 13.97 Comm | 0.065033 | 0.065033 | 0.065033 | 0.0 | 3.33 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.04 Other | | 0.1462 | | | 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: 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 = 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 : 1710567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710567 -1587.6692 -1587.6692 -1614.2133 755.83867 -889.15767 -4709.321 -1587.6692 0 1710600 -1587.6819 -1587.6819 157.40548 67.90604 195.37776 208.93263 -1587.6819 0 1710700 -1587.683 -1587.683 -37.23917 -53.764288 -65.007643 7.0544208 -1587.683 0 1710800 -1587.683 -1587.683 -4.7806785 -2.8525182 -6.9569166 -4.5326007 -1587.683 0 1710900 -1587.683 -1587.683 0.1977981 1.0049634 0.31892004 -0.73048911 -1587.683 0 1711000 -1587.683 -1587.683 0.1178712 0.061972734 0.16144148 0.13019939 -1587.683 0 1711100 -1587.683 -1587.683 -0.00015240961 0.00063215946 -0.0012291669 0.00013977864 -1587.683 0 1711165 -1587.683 -1587.683 -2.2198923e-06 -1.604645e-06 1.9653681e-06 -7.0204001e-06 -1587.683 0 Loop time of 1.42328 on 1 procs for 598 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 = -1587.66922354 -1587.68301331 -1587.68301331 Force two-norm initial, final = 5.79295 2.71598e-08 Force max component initial, final = 5.42165 8.08242e-09 Final line search alpha, max atom move = 1 8.08242e-09 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96961 | 0.96961 | 0.96961 | 0.0 | 68.13 Neigh | 0.25554 | 0.25554 | 0.25554 | 0.0 | 17.95 Comm | 0.073967 | 0.073967 | 0.073967 | 0.0 | 5.20 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.09 Other | | 0.1228 | | | 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: 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 = 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 : 1711165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711165 -1588.1552 -1588.1552 -2066.5667 1061.3043 -1224.0412 -6036.9631 -1588.1552 0 1711200 -1588.1776 -1588.1776 -70.675723 -67.286801 -52.402442 -92.337927 -1588.1776 0 1711300 -1588.1791 -1588.1791 3.9947442 -3.647042 18.548692 -2.9174175 -1588.1791 0 1711400 -1588.1792 -1588.1792 58.590152 16.162501 61.188256 98.419699 -1588.1792 0 1711500 -1588.1792 -1588.1792 0.33099266 -3.2345812 1.8324631 2.3950961 -1588.1792 0 1711600 -1588.1792 -1588.1792 0.074536276 0.04118646 -0.031616231 0.2140386 -1588.1792 0 1711700 -1588.1792 -1588.1792 -0.42671032 -0.26204262 -0.87040091 -0.14768742 -1588.1792 0 1711800 -1588.1792 -1588.1792 -0.27351326 -0.59813707 0.017275942 -0.23967863 -1588.1792 0 1711900 -1588.1792 -1588.1792 -0.0078042862 -0.061120511 0.01127615 0.026431502 -1588.1792 0 1712000 -1588.1792 -1588.1792 -0.00085864668 -0.0017782624 0.0040973856 -0.0048950632 -1588.1792 0 1712100 -1588.1792 -1588.1792 -0.00044634725 -0.00045922728 -0.00016967631 -0.00071013816 -1588.1792 0 1712191 -1588.1792 -1588.1792 5.9583935e-06 5.73271e-06 2.514519e-06 9.6279514e-06 -1588.1792 0 Loop time of 2.22215 on 1 procs for 1026 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1588.15520787 -1588.17916119 -1588.17916119 Force two-norm initial, final = 7.47115 2.40008e-08 Force max component initial, final = 6.94883 1.10825e-08 Final line search alpha, max atom move = 1 1.10825e-08 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6465 | 1.6465 | 1.6465 | 0.0 | 74.10 Neigh | 0.29231 | 0.29231 | 0.29231 | 0.0 | 13.15 Comm | 0.083098 | 0.083098 | 0.083098 | 0.0 | 3.74 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.05 Other | | 0.199 | | | 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: 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 = 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 : 1712191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712191 -1588.7474 -1588.7474 -2488.4846 1294.6367 -1541.4914 -7218.5992 -1588.7474 0 1712200 -1588.7736 -1588.7736 1945.3179 2233.4342 -613.25365 4215.7732 -1588.7736 0 1712300 -1588.7822 -1588.7822 -175.8591 -146.00627 -68.422673 -313.14836 -1588.7822 0 1712400 -1588.7822 -1588.7822 -1.6620739 -11.743104 -13.987647 20.744529 -1588.7822 0 1712500 -1588.7822 -1588.7822 -1.4815158 -1.3377401 -1.9841824 -1.1226249 -1588.7822 0 1712600 -1588.7822 -1588.7822 -1.3431585 -1.4646656 -1.4922704 -1.0725394 -1588.7822 0 1712700 -1588.7822 -1588.7822 -0.71669506 -1.1707405 -0.096477387 -0.88286733 -1588.7822 0 1712800 -1588.7822 -1588.7822 0.27664953 0.41662153 0.19392328 0.21940378 -1588.7822 0 1712900 -1588.7822 -1588.7822 -0.0071358593 -0.074858971 0.030059522 0.023391872 -1588.7822 0 1713000 -1588.7822 -1588.7822 0.034586147 0.04950654 0.021915521 0.03233638 -1588.7822 0 1713100 -1588.7822 -1588.7822 0.007427257 -0.016701344 -7.3801391e-05 0.039056916 -1588.7822 0 1713200 -1588.7822 -1588.7822 0.00043797118 -0.00013023383 -0.0022140654 0.0036582128 -1588.7822 0 1713239 -1588.7822 -1588.7822 0.0019588025 0.0017432537 0.0002715249 0.0038616288 -1588.7822 0 Loop time of 2.19406 on 1 procs for 1048 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 = -1588.74743475 -1588.78221315 -1588.78221315 Force two-norm initial, final = 8.95627 5.49253e-06 Force max component initial, final = 8.30697 4.444e-06 Final line search alpha, max atom move = 1 4.444e-06 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6801 | 1.6801 | 1.6801 | 0.0 | 76.57 Neigh | 0.22381 | 0.22381 | 0.22381 | 0.0 | 10.20 Comm | 0.071085 | 0.071085 | 0.071085 | 0.0 | 3.24 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.05 Other | | 0.2178 | | | 9.93 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: 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 = 193 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713239 -1589.4176 -1589.4176 -2824.631 1517.2351 -1853.7777 -8137.3505 -1589.4176 0 1713300 -1589.4601 -1589.4601 -64.547952 89.100165 -252.94567 -29.798353 -1589.4601 0 1713400 -1589.4612 -1589.4612 6.7458748 3.8918259 9.0954541 7.2503444 -1589.4612 0 1713500 -1589.4612 -1589.4612 1.5003451 8.0670805 -8.2984881 4.7324428 -1589.4612 0 1713600 -1589.4612 -1589.4612 0.047333491 -0.41778146 0.56530552 -0.0055235868 -1589.4612 0 1713700 -1589.4612 -1589.4612 -0.41654236 -0.48018111 -0.44794915 -0.32149683 -1589.4612 0 1713800 -1589.4612 -1589.4612 0.061962406 0.012939604 0.12936228 0.043585337 -1589.4612 0 1713859 -1589.4612 -1589.4612 0.049412781 0.073513824 0.039554685 0.035169833 -1589.4612 0 Loop time of 1.56274 on 1 procs for 620 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 = -1589.41761859 -1589.46117467 -1589.46117467 Force two-norm initial, final = 10.1237 0.000105766 Force max component initial, final = 9.36155 8.45375e-05 Final line search alpha, max atom move = 1 8.45375e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0404 | 1.0404 | 1.0404 | 0.0 | 66.57 Neigh | 0.28927 | 0.28927 | 0.28927 | 0.0 | 18.51 Comm | 0.064584 | 0.064584 | 0.064584 | 0.0 | 4.13 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.04 Other | | 0.1677 | | | 10.73 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: 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 = 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 : 1713859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713859 -1590.1117 -1590.1117 -2813.1972 1822.5816 -2083.5441 -8178.6291 -1590.1117 0 1713900 -1590.1542 -1590.1542 560.45804 936.98896 468.10239 276.28275 -1590.1542 0 1714000 -1590.1568 -1590.1568 -349.17606 -434.98275 -367.64705 -244.8984 -1590.1568 0 1714100 -1590.1569 -1590.1569 1.2962671 8.6740249 -11.144643 6.3594194 -1590.1569 0 1714200 -1590.1569 -1590.1569 -2.9539035 5.2752923 -4.3008311 -9.8361718 -1590.1569 0 1714300 -1590.1569 -1590.1569 0.28761144 0.31479402 0.21501069 0.33302962 -1590.1569 0 1714400 -1590.1569 -1590.1569 0.095258931 0.11263998 0.072043697 0.10109312 -1590.1569 0 1714500 -1590.1569 -1590.1569 0.42429859 0.28166602 0.5234779 0.46775186 -1590.1569 0 1714600 -1590.1569 -1590.1569 0.00019798362 -0.02128265 0.020498871 0.0013777295 -1590.1569 0 1714700 -1590.1569 -1590.1569 6.1183105e-06 -7.6396945e-05 8.4764495e-05 9.987381e-06 -1590.1569 0 1714800 -1590.1569 -1590.1569 2.7862038e-07 -1.0953876e-06 3.4554045e-06 -1.5241558e-06 -1590.1569 0 1714900 -1590.1569 -1590.1569 1.3555548e-08 -1.9797752e-08 6.6354287e-07 -6.0307847e-07 -1590.1569 0 1715000 -1590.1569 -1590.1569 1.2823886e-08 1.2105685e-07 6.3900586e-08 -1.4648578e-07 -1590.1569 0 1715009 -1590.1569 -1590.1569 2.950284e-07 2.9450516e-07 4.1324919e-07 1.7733087e-07 -1590.1569 0 Loop time of 3.86099 on 1 procs for 1150 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 = -1590.11174499 -1590.15687411 -1590.15687411 Force two-norm initial, final = 10.3027 6.86549e-10 Force max component initial, final = 9.40611 4.7517e-10 Final line search alpha, max atom move = 1 4.7517e-10 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8333 | 2.8333 | 2.8333 | 0.0 | 73.38 Neigh | 0.38467 | 0.38467 | 0.38467 | 0.0 | 9.96 Comm | 0.19504 | 0.19504 | 0.19504 | 0.0 | 5.05 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.01 Modify | 0.0012748 | 0.0012748 | 0.0012748 | 0.0 | 0.03 Other | | 0.4464 | | | 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: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 186 Dangerous builds = 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 : 1715009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715009 -1590.7386 -1590.7386 -2537.369 1994.7 -2259.1685 -7347.6385 -1590.7386 0 1715100 -1590.7743 -1590.7743 -6.9560973 366.46289 -564.00751 176.67633 -1590.7743 0 1715200 -1590.7747 -1590.7747 -21.092074 -7.8246724 -26.397678 -29.05387 -1590.7747 0 1715300 -1590.7747 -1590.7747 -1.2479541 -3.6070873 1.0740775 -1.2108524 -1590.7747 0 1715400 -1590.7747 -1590.7747 -1.3955915 -1.8754171 -0.22650192 -2.0848553 -1590.7747 0 1715500 -1590.7747 -1590.7747 -0.9099392 -0.39395973 -1.0412733 -1.2945846 -1590.7747 0 1715600 -1590.7747 -1590.7747 0.0045693343 -0.056930649 0.0045990818 0.06603957 -1590.7747 0 1715700 -1590.7747 -1590.7747 0.00060947182 -0.01926963 -0.075854549 0.096952594 -1590.7747 0 1715759 -1590.7747 -1590.7747 0.001859624 -0.009883366 -0.0064476985 0.021909937 -1590.7747 0 Loop time of 2.7448 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 = -1590.73857427 -1590.77466649 -1590.77466649 Force two-norm initial, final = 9.45498 2.88894e-05 Force max component initial, final = 8.44783 2.51923e-05 Final line search alpha, max atom move = 1 2.51923e-05 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8699 | 1.8699 | 1.8699 | 0.0 | 68.12 Neigh | 0.53918 | 0.53918 | 0.53918 | 0.0 | 19.64 Comm | 0.12494 | 0.12494 | 0.12494 | 0.0 | 4.55 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.03 Other | | 0.2098 | | | 7.64 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 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 : 1715759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715759 -1591.1679 -1591.1679 -1666.4259 2150.025 -2269.5413 -4879.7614 -1591.1679 0 1715800 -1591.1834 -1591.1834 -49.95362 -79.628072 -84.046975 13.814185 -1591.1834 0 1715900 -1591.1844 -1591.1844 -34.289408 7.0611529 -36.468473 -73.460904 -1591.1844 0 1716000 -1591.1844 -1591.1844 -32.211384 -36.604771 -44.092414 -15.936967 -1591.1844 0 1716100 -1591.1844 -1591.1844 -1.1727282 -2.9440312 0.34384288 -0.91799619 -1591.1844 0 1716200 -1591.1844 -1591.1844 0.01402573 -0.00070044315 0.023874519 0.018903113 -1591.1844 0 1716207 -1591.1844 -1591.1844 -0.026780564 -0.03586227 -0.020028192 -0.024451229 -1591.1844 0 Loop time of 1.73159 on 1 procs for 448 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 = -1591.16790771 -1591.18436399 -1591.18436399 Force two-norm initial, final = 6.86666 5.59478e-05 Force max component initial, final = 5.60893 4.1206e-05 Final line search alpha, max atom move = 1 4.1206e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1865 | 1.1865 | 1.1865 | 0.0 | 68.52 Neigh | 0.28752 | 0.28752 | 0.28752 | 0.0 | 16.60 Comm | 0.073112 | 0.073112 | 0.073112 | 0.0 | 4.22 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.03 Other | | 0.1838 | | | 10.62 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: 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 = 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 : 1716207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716207 -1591.2495 -1591.2495 -241.95886 2219.8766 -2054.4664 -891.28674 -1591.2495 0 1716300 -1591.2504 -1591.2504 8.8205838 -0.55919743 13.427661 13.593288 -1591.2504 0 1716400 -1591.2504 -1591.2504 6.3127761 9.6692946 5.8410642 3.4279695 -1591.2504 0 1716500 -1591.2504 -1591.2504 -0.27407263 0.15503139 -0.79942951 -0.17781976 -1591.2504 0 1716600 -1591.2504 -1591.2504 0.03973256 0.034365748 0.036768448 0.048063486 -1591.2504 0 1716667 -1591.2504 -1591.2504 -0.04723247 -0.073428497 -0.04714828 -0.021120634 -1591.2504 0 Loop time of 1.57563 on 1 procs for 460 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 = -1591.24945127 -1591.25036566 -1591.25036566 Force two-norm initial, final = 3.63682 0.000106708 Force max component initial, final = 2.55116 8.43707e-05 Final line search alpha, max atom move = 1 8.43707e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.197 | 1.197 | 1.197 | 0.0 | 75.97 Neigh | 0.17646 | 0.17646 | 0.17646 | 0.0 | 11.20 Comm | 0.068191 | 0.068191 | 0.068191 | 0.0 | 4.33 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.03 Other | | 0.1334 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1716667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716667 -1590.8842 -1590.8842 1591.3873 2069.5982 -1625.2264 4329.7902 -1590.8842 0 1716700 -1590.8949 -1590.8949 23.471198 223.53633 -8.6775026 -144.44524 -1590.8949 0 1716800 -1590.8959 -1590.8959 -31.497546 -58.448115 -24.959369 -11.085154 -1590.8959 0 1716900 -1590.8959 -1590.8959 -4.3862789 -5.1974822 -3.6112706 -4.3500839 -1590.8959 0 1717000 -1590.896 -1590.896 1.6531312 6.6434766 3.2661414 -4.9502245 -1590.896 0 1717100 -1590.896 -1590.896 -0.5567012 -1.2772654 2.7718502 -3.1646884 -1590.896 0 1717200 -1590.896 -1590.896 -0.042309731 -0.030225893 -0.10960726 0.012903963 -1590.896 0 1717300 -1590.896 -1590.896 -0.060999041 -0.14370593 -0.21993516 0.18064396 -1590.896 0 1717400 -1590.896 -1590.896 0.12422766 0.13627524 0.12079107 0.11561667 -1590.896 0 1717500 -1590.896 -1590.896 0.021049143 -0.0035575177 0.026380997 0.040323949 -1590.896 0 1717550 -1590.896 -1590.896 0.00045037263 0.00057592986 0.00038410862 0.00039107942 -1590.896 0 Loop time of 3.12825 on 1 procs for 883 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 = -1590.88418444 -1590.89595476 -1590.89595476 Force two-norm initial, final = 6.0096 9.25559e-07 Force max component initial, final = 4.97582 6.61908e-07 Final line search alpha, max atom move = 1 6.61908e-07 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2773 | 2.2773 | 2.2773 | 0.0 | 72.80 Neigh | 0.52098 | 0.52098 | 0.52098 | 0.0 | 16.65 Comm | 0.072089 | 0.072089 | 0.072089 | 0.0 | 2.30 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.03 Other | | 0.2567 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 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 : 1717550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717550 -1590.0992 -1590.0992 3432.7167 1709.7731 -1100.1412 9688.5181 -1590.0992 0 1717600 -1590.151 -1590.151 798.74257 432.84788 604.46681 1358.913 -1590.151 0 1717700 -1590.1538 -1590.1538 -21.580954 -29.386298 -28.80625 -6.5503133 -1590.1538 0 1717800 -1590.1539 -1590.1539 -1.1503357 -2.3333932 -2.3822356 1.2646217 -1590.1539 0 1717900 -1590.1539 -1590.1539 -0.75362533 -0.26729652 -0.79928883 -1.1942906 -1590.1539 0 1718000 -1590.1539 -1590.1539 2.3982718 0.71344559 3.8572174 2.6241523 -1590.1539 0 1718100 -1590.1539 -1590.1539 0.14593869 0.16582872 0.41179247 -0.13980514 -1590.1539 0 1718200 -1590.1539 -1590.1539 -0.25071712 -0.52695059 -0.11895773 -0.10624305 -1590.1539 0 1718300 -1590.1539 -1590.1539 -0.0036780281 0.03739623 0.026461259 -0.074891573 -1590.1539 0 1718356 -1590.1539 -1590.1539 0.00067820475 -0.00056945394 0.0004963503 0.0021077179 -1590.1539 0 Loop time of 2.94667 on 1 procs for 806 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 = -1590.09923449 -1590.15392249 -1590.15392249 Force two-norm initial, final = 11.8482 4.07504e-06 Force max component initial, final = 11.1358 2.42238e-06 Final line search alpha, max atom move = 1 2.42238e-06 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0773 | 2.0773 | 2.0773 | 0.0 | 70.50 Neigh | 0.61786 | 0.61786 | 0.61786 | 0.0 | 20.97 Comm | 0.057768 | 0.057768 | 0.057768 | 0.0 | 1.96 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.03 Other | | 0.1927 | | | 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 262 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718356 -1589.0427 -1589.0427 4759.3387 1098.6014 -591.3839 13770.798 -1589.0427 0 1718400 -1589.1425 -1589.1425 -952.84109 -581.43667 -579.5451 -1697.5415 -1589.1425 0 1718500 -1589.1479 -1589.1479 -3.9930737 17.67116 -3.1130047 -26.537376 -1589.1479 0 1718600 -1589.1481 -1589.1481 121.91221 130.72715 164.28533 70.724162 -1589.1481 0 1718700 -1589.1481 -1589.1481 -42.471541 10.994863 -91.552705 -46.85678 -1589.1481 0 1718800 -1589.1481 -1589.1481 -5.4573816 -5.1100406 -3.5169608 -7.7451433 -1589.1481 0 1718900 -1589.1481 -1589.1481 0.055214235 0.092887692 -0.044364448 0.11711946 -1589.1481 0 1719000 -1589.1481 -1589.1481 0.036308638 0.059088783 0.00019074727 0.049646384 -1589.1481 0 1719100 -1589.1481 -1589.1481 0.00025708559 -0.0016216901 0.0019100584 0.00048288848 -1589.1481 0 1719200 -1589.1481 -1589.1481 1.1337651e-06 -1.917208e-07 3.5066502e-06 8.636591e-08 -1589.1481 0 1719300 -1589.1481 -1589.1481 2.6548005e-08 -2.4376702e-08 3.6306193e-08 6.7714524e-08 -1589.1481 0 1719357 -1589.1481 -1589.1481 6.7326486e-09 5.2527839e-08 -1.1319594e-08 -2.10103e-08 -1589.1481 0 Loop time of 3.61145 on 1 procs for 1001 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 = -1589.04270901 -1589.14813811 -1589.14813811 Force two-norm initial, final = 16.5692 8.86332e-11 Force max component initial, final = 15.8329 6.04259e-11 Final line search alpha, max atom move = 1 6.04259e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5374 | 2.5374 | 2.5374 | 0.0 | 70.26 Neigh | 0.58996 | 0.58996 | 0.58996 | 0.0 | 16.34 Comm | 0.16765 | 0.16765 | 0.16765 | 0.0 | 4.64 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.03 Other | | 0.3151 | | | 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 262 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719357 -1587.887 -1587.887 5422.7801 400.93145 -145.70822 16013.117 -1587.887 0 1719400 -1588.0184 -1588.0184 -91.19896 -172.94462 -41.423565 -59.228691 -1588.0184 0 1719500 -1588.0237 -1588.0237 2.8560676 21.511327 31.254277 -44.197402 -1588.0237 0 1719600 -1588.0237 -1588.0237 -0.52822774 -8.0839382 2.7847407 3.7145143 -1588.0237 0 1719700 -1588.0237 -1588.0237 5.8680903 -0.66539941 11.819612 6.4500583 -1588.0237 0 1719800 -1588.0237 -1588.0237 -0.088570186 -0.16839699 0.10316684 -0.2004804 -1588.0237 0 1719900 -1588.0237 -1588.0237 0.29108476 0.028972001 0.35464061 0.48964167 -1588.0237 0 1719934 -1588.0237 -1588.0237 -0.056965233 -0.10164566 -0.062455397 -0.0067946408 -1588.0237 0 Loop time of 2.25853 on 1 procs for 577 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 = -1587.88700555 -1588.02374831 -1588.02374831 Force two-norm initial, final = 19.1921 0.000244381 Force max component initial, final = 18.4192 0.000116993 Final line search alpha, max atom move = 1 0.000116993 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4478 | 1.4478 | 1.4478 | 0.0 | 64.10 Neigh | 0.53195 | 0.53195 | 0.53195 | 0.0 | 23.55 Comm | 0.091014 | 0.091014 | 0.091014 | 0.0 | 4.03 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.03 Other | | 0.187 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 249 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 : 1719934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719934 -1586.7559 -1586.7559 5535.8854 -115.99838 116.02108 16607.633 -1586.7559 0 1720000 -1586.8935 -1586.8935 179.67909 728.37706 -437.0832 247.74339 -1586.8935 0 1720100 -1586.8984 -1586.8984 56.357133 143.81587 -174.89658 200.15212 -1586.8984 0 1720200 -1586.8985 -1586.8985 -5.2415176 0.86692326 0.15888627 -16.750362 -1586.8985 0 1720300 -1586.8985 -1586.8985 6.0510547 9.3214453 6.5481982 2.2835207 -1586.8985 0 1720400 -1586.8985 -1586.8985 0.014404155 -1.0087266 -0.65609513 1.7080342 -1586.8985 0 1720500 -1586.8985 -1586.8985 0.038244994 0.33727917 -0.30534399 0.082799804 -1586.8985 0 1720600 -1586.8985 -1586.8985 -0.0016908617 0.00097628184 -0.0041438296 -0.0019050373 -1586.8985 0 1720700 -1586.8985 -1586.8985 2.9694269e-05 2.413562e-05 2.7912149e-05 3.7035038e-05 -1586.8985 0 1720793 -1586.8985 -1586.8985 3.8371966e-08 -3.9929268e-08 1.2639799e-07 2.8647172e-08 -1586.8985 0 Loop time of 3.19722 on 1 procs for 859 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 = -1586.75589213 -1586.89849945 -1586.89849945 Force two-norm initial, final = 19.8833 1.81977e-10 Force max component initial, final = 19.113 1.45537e-10 Final line search alpha, max atom move = 1 1.45537e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2762 | 2.2762 | 2.2762 | 0.0 | 71.19 Neigh | 0.55941 | 0.55941 | 0.55941 | 0.0 | 17.50 Comm | 0.11379 | 0.11379 | 0.11379 | 0.0 | 3.56 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.03 Other | | 0.2467 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 241 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 : 1720793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720793 -1585.7143 -1585.7143 5242.4018 -444.86963 211.74266 15960.333 -1585.7143 0 1720800 -1585.8014 -1585.8014 1323.8679 1079.3812 867.40676 2024.8158 -1585.8014 0 1720900 -1585.8436 -1585.8436 -125.62667 298.9084 -81.768017 -594.02041 -1585.8436 0 1721000 -1585.844 -1585.844 -0.79333531 14.910443 -14.862659 -2.4277896 -1585.844 0 1721100 -1585.844 -1585.844 -23.591715 -34.012588 -54.060613 17.298055 -1585.844 0 1721200 -1585.844 -1585.844 -0.22566949 0.060048382 -1.0461824 0.30912556 -1585.844 0 1721300 -1585.844 -1585.844 0.31711078 -0.43572147 0.36819767 1.0188561 -1585.844 0 1721400 -1585.844 -1585.844 0.018518215 0.27575322 0.066105113 -0.28630369 -1585.844 0 1721485 -1585.844 -1585.844 -0.11132741 0.00052186894 -0.11159376 -0.22291034 -1585.844 0 Loop time of 2.58097 on 1 procs for 692 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 = -1585.71430088 -1585.84400395 -1585.84400395 Force two-norm initial, final = 19.1033 0.000373704 Force max component initial, final = 18.3781 0.000256668 Final line search alpha, max atom move = 1 0.000256668 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8986 | 1.8986 | 1.8986 | 0.0 | 73.56 Neigh | 0.43176 | 0.43176 | 0.43176 | 0.0 | 16.73 Comm | 0.068023 | 0.068023 | 0.068023 | 0.0 | 2.64 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.03 Other | | 0.1816 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 225 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 : 1721485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721485 -1584.7925 -1584.7925 4791.2828 -647.84631 297.42384 14724.271 -1584.7925 0 1721500 -1584.8824 -1584.8824 -2439.9865 3271.8598 -5593.9212 -4997.8981 -1584.8824 0 1721600 -1584.9007 -1584.9007 120.22286 10.729643 242.76789 107.17104 -1584.9007 0 1721700 -1584.9009 -1584.9009 6.8318063 -7.1896851 15.034327 12.650777 -1584.9009 0 1721800 -1584.9009 -1584.9009 -2.1083172 -2.8438753 -4.0441031 0.56302682 -1584.9009 0 1721900 -1584.9009 -1584.9009 -1.8539425 -6.2685264 -4.6131018 5.3198007 -1584.9009 0 1721983 -1584.9009 -1584.9009 0.030515531 0.091659127 0.039351973 -0.039464507 -1584.9009 0 Loop time of 1.96762 on 1 procs for 498 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 = -1584.79250007 -1584.90094152 -1584.90094152 Force two-norm initial, final = 17.6131 0.000281137 Force max component initial, final = 16.964 0.000105665 Final line search alpha, max atom move = 1 0.000105665 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2459 | 1.2459 | 1.2459 | 0.0 | 63.32 Neigh | 0.48568 | 0.48568 | 0.48568 | 0.0 | 24.68 Comm | 0.06733 | 0.06733 | 0.06733 | 0.0 | 3.42 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.03 Other | | 0.168 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1721983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721983 -1584.0036 -1584.0036 4097.979 -764.98892 310.83398 12748.092 -1584.0036 0 1722000 -1584.0759 -1584.0759 -685.98385 -910.45532 -636.48326 -511.01298 -1584.0759 0 1722100 -1584.0861 -1584.0861 56.094385 170.23476 99.691667 -101.64327 -1584.0861 0 1722200 -1584.0863 -1584.0863 30.686293 13.898171 38.186983 39.973726 -1584.0863 0 1722300 -1584.0863 -1584.0863 0.2704893 -0.35102209 -1.2887925 2.4512825 -1584.0863 0 1722400 -1584.0863 -1584.0863 -0.2248422 -0.060936491 -0.46262688 -0.15096323 -1584.0863 0 1722500 -1584.0863 -1584.0863 -0.19801643 -0.060565025 -0.36320973 -0.17027453 -1584.0863 0 1722547 -1584.0863 -1584.0863 0.11764971 -0.01837561 0.20558482 0.16573992 -1584.0863 0 Loop time of 2.22981 on 1 procs for 564 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 = -1584.00361482 -1584.08633384 -1584.08633384 Force two-norm initial, final = 15.2675 0.000446602 Force max component initial, final = 14.6948 0.000237075 Final line search alpha, max atom move = 1 0.000237075 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.312 | 1.312 | 1.312 | 0.0 | 58.84 Neigh | 0.5358 | 0.5358 | 0.5358 | 0.0 | 24.03 Comm | 0.095651 | 0.095651 | 0.095651 | 0.0 | 4.29 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.03 Other | | 0.2856 | | | 12.81 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: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 246 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 : 1722547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722547 -1583.3434 -1583.3434 3425.5489 -778.0139 261.47309 10793.188 -1583.3434 0 1722600 -1583.4012 -1583.4012 111.01291 190.16249 72.689381 70.186852 -1583.4012 0 1722700 -1583.403 -1583.403 10.699248 66.738671 -103.01443 68.373501 -1583.403 0 1722800 -1583.4031 -1583.4031 21.981327 62.176158 -30.364458 34.132279 -1583.4031 0 1722900 -1583.4031 -1583.4031 26.753323 34.687946 3.3937415 42.17828 -1583.4031 0 1723000 -1583.4031 -1583.4031 0.050486422 -1.1414328 0.26587667 1.0270154 -1583.4031 0 1723100 -1583.4031 -1583.4031 -0.033655944 -0.21744202 0.26679033 -0.15031615 -1583.4031 0 1723200 -1583.4031 -1583.4031 -0.1065793 0.004423081 -0.58750498 0.263344 -1583.4031 0 1723238 -1583.4031 -1583.4031 -0.4400446 -0.35698988 -0.67585386 -0.28729006 -1583.4031 0 Loop time of 2.64967 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 = -1583.34337882 -1583.40310113 -1583.40310113 Force two-norm initial, final = 12.9313 0.000957863 Force max component initial, final = 12.4471 0.000779692 Final line search alpha, max atom move = 1 0.000779692 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8218 | 1.8218 | 1.8218 | 0.0 | 68.76 Neigh | 0.51715 | 0.51715 | 0.51715 | 0.0 | 19.52 Comm | 0.066586 | 0.066586 | 0.066586 | 0.0 | 2.51 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.014523 | 0.014523 | 0.014523 | 0.0 | 0.55 Other | | 0.2294 | | | 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: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 210 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723238 -1582.8088 -1582.8088 2713.6389 -780.02864 187.58244 8733.3629 -1582.8088 0 1723300 -1582.8476 -1582.8476 -90.878977 -376.53626 322.1682 -218.26887 -1582.8476 0 1723400 -1582.8486 -1582.8486 0.94716656 -32.463908 -131.1177 166.42311 -1582.8486 0 1723500 -1582.8487 -1582.8487 0.51276752 3.0233822 4.7552648 -6.2403444 -1582.8487 0 1723600 -1582.8487 -1582.8487 -2.2234549 -0.99845995 3.8445745 -9.5164792 -1582.8487 0 1723700 -1582.8487 -1582.8487 -0.4655165 -0.52519736 -0.47892375 -0.39242841 -1582.8487 0 1723800 -1582.8487 -1582.8487 0.020138662 0.24480493 -0.059738548 -0.1246504 -1582.8487 0 1723900 -1582.8487 -1582.8487 0.00048422466 -0.051581351 0.068554515 -0.01552049 -1582.8487 0 1723944 -1582.8487 -1582.8487 0.076592556 0.069896192 0.074021664 0.085859813 -1582.8487 0 Loop time of 2.61821 on 1 procs for 706 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 = -1582.80881292 -1582.84867359 -1582.84867359 Force two-norm initial, final = 10.4779 0.000154937 Force max component initial, final = 10.0756 9.90552e-05 Final line search alpha, max atom move = 1 9.90552e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8157 | 1.8157 | 1.8157 | 0.0 | 69.35 Neigh | 0.53664 | 0.53664 | 0.53664 | 0.0 | 20.50 Comm | 0.090143 | 0.090143 | 0.090143 | 0.0 | 3.44 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.03 Other | | 0.1748 | | | 6.68 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 218 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723944 -1582.3948 -1582.3948 2102.571 -655.34221 167.64872 6795.4066 -1582.3948 0 1724000 -1582.4183 -1582.4183 -33.693557 18.435785 214.89531 -334.41177 -1582.4183 0 1724100 -1582.4192 -1582.4192 -54.2134 -87.752592 18.509966 -93.397575 -1582.4192 0 1724200 -1582.4192 -1582.4192 -23.525849 -31.54267 -12.875797 -26.15908 -1582.4192 0 1724300 -1582.4192 -1582.4192 1.85289 2.6358552 1.0765399 1.846275 -1582.4192 0 1724400 -1582.4192 -1582.4192 0.71051523 0.8113456 -0.97960079 2.2998009 -1582.4192 0 1724500 -1582.4192 -1582.4192 -0.7643536 -0.42858965 -0.62627276 -1.2381984 -1582.4192 0 1724600 -1582.4192 -1582.4192 -0.69333873 -1.3924959 0.20040871 -0.88792902 -1582.4192 0 1724668 -1582.4192 -1582.4192 -0.0077682796 0.070687366 0.029819143 -0.12381135 -1582.4192 0 Loop time of 2.52496 on 1 procs for 724 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 = -1582.39482194 -1582.41918109 -1582.41918109 Force two-norm initial, final = 8.15552 0.000339498 Force max component initial, final = 7.84233 0.000142886 Final line search alpha, max atom move = 1 0.000142886 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8351 | 1.8351 | 1.8351 | 0.0 | 72.68 Neigh | 0.31702 | 0.31702 | 0.31702 | 0.0 | 12.56 Comm | 0.11389 | 0.11389 | 0.11389 | 0.0 | 4.51 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.03 Other | | 0.258 | | | 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: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 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 : 1724668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724668 -1582.0972 -1582.0972 1550.2101 -416.86311 155.87441 4911.619 -1582.0972 0 1724700 -1582.1089 -1582.1089 -636.32142 -874.17205 -151.18468 -883.60754 -1582.1089 0 1724800 -1582.1101 -1582.1101 9.7505401 30.465401 -19.016192 17.802411 -1582.1101 0 1724900 -1582.1101 -1582.1101 2.5129929 0.64038877 3.5003471 3.3982428 -1582.1101 0 1725000 -1582.1101 -1582.1101 1.2570942 0.90268367 2.2298864 0.63871271 -1582.1101 0 1725100 -1582.1101 -1582.1101 0.076137638 0.096177622 0.027661654 0.10457364 -1582.1101 0 1725200 -1582.1101 -1582.1101 -0.00032121428 0.0043714244 -0.0069002277 0.0015651604 -1582.1101 0 1725300 -1582.1101 -1582.1101 -0.00016370154 -4.0597038e-06 -0.00030956835 -0.00017747656 -1582.1101 0 1725400 -1582.1101 -1582.1101 -4.5407133e-06 -1.0436657e-05 7.8369711e-07 -3.9691797e-06 -1582.1101 0 1725406 -1582.1101 -1582.1101 -2.7898176e-07 3.1972787e-06 -2.9337923e-06 -1.1004316e-06 -1582.1101 0 Loop time of 2.53143 on 1 procs for 738 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 = -1582.09724816 -1582.11009109 -1582.11009109 Force two-norm initial, final = 5.88757 6.68358e-09 Force max component initial, final = 5.66978 3.69158e-09 Final line search alpha, max atom move = 1 3.69158e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8947 | 1.8947 | 1.8947 | 0.0 | 74.85 Neigh | 0.31504 | 0.31504 | 0.31504 | 0.0 | 12.45 Comm | 0.073813 | 0.073813 | 0.073813 | 0.0 | 2.92 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.03 Other | | 0.2467 | | | 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: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 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 : 1725406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725406 -1581.9117 -1581.9117 935.18681 -320.05402 80.777152 3044.8373 -1581.9117 0 1725500 -1581.9166 -1581.9166 7.1560723 22.479862 -9.4336751 8.4220302 -1581.9166 0 1725600 -1581.9167 -1581.9167 23.383756 39.54399 17.214034 13.393243 -1581.9167 0 1725700 -1581.9167 -1581.9167 -0.51025081 -1.2847625 -0.86030433 0.61431439 -1581.9167 0 1725728 -1581.9167 -1581.9167 0.40551379 -0.18851253 0.87831715 0.52673673 -1581.9167 0 Loop time of 1.26732 on 1 procs for 322 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 = -1581.9116976 -1581.91671193 -1581.91671193 Force two-norm initial, final = 3.65542 0.00159032 Force max component initial, final = 3.51552 0.0010142 Final line search alpha, max atom move = 1 0.0010142 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83377 | 0.83377 | 0.83377 | 0.0 | 65.79 Neigh | 0.31886 | 0.31886 | 0.31886 | 0.0 | 25.16 Comm | 0.032576 | 0.032576 | 0.032576 | 0.0 | 2.57 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.03 Other | | 0.08169 | | | 6.45 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: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 Neighbor list builds = 122 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725728 -1581.8364 -1581.8364 408.48207 -70.512889 34.942604 1261.0165 -1581.8364 0 1725800 -1581.8372 -1581.8372 -24.273855 19.866429 -14.711508 -77.976485 -1581.8372 0 1725900 -1581.8373 -1581.8373 2.3821145 -0.19416357 3.8645577 3.4759495 -1581.8373 0 1726000 -1581.8373 -1581.8373 3.1632834 -0.54657495 5.0659656 4.9704597 -1581.8373 0 1726100 -1581.8373 -1581.8373 -1.6892708 -2.5771008 -2.2422052 -0.24850639 -1581.8373 0 1726200 -1581.8373 -1581.8373 -0.080801626 0.0025333911 -0.17204571 -0.072892554 -1581.8373 0 1726300 -1581.8373 -1581.8373 0.0029629722 0.0010490589 0.0049510659 0.0028887918 -1581.8373 0 1726400 -1581.8373 -1581.8373 1.5881821e-05 8.0763408e-05 -0.00018625794 0.00015314 -1581.8373 0 1726478 -1581.8373 -1581.8373 -4.3204216e-07 7.034872e-06 -1.1971018e-05 3.6400195e-06 -1581.8373 0 Loop time of 2.56758 on 1 procs for 750 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 = -1581.83638647 -1581.83725317 -1581.83725317 Force two-norm initial, final = 1.5074 1.86998e-08 Force max component initial, final = 1.45612 1.38239e-08 Final line search alpha, max atom move = 1 1.38239e-08 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9422 | 1.9422 | 1.9422 | 0.0 | 75.64 Neigh | 0.28895 | 0.28895 | 0.28895 | 0.0 | 11.25 Comm | 0.049387 | 0.049387 | 0.049387 | 0.0 | 1.92 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.03 Other | | 0.286 | | | 11.14 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 130 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 : 1726478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726478 -1581.8706 -1581.8706 -135.14757 96.986556 -11.6576 -490.77166 -1581.8706 0 1726500 -1581.8707 -1581.8707 -16.970049 -137.14214 58.381896 27.850092 -1581.8707 0 1726600 -1581.8707 -1581.8707 0.1808039 -0.10093996 1.3936021 -0.75025041 -1581.8707 0 1726700 -1581.8707 -1581.8707 -0.17651014 -0.30263481 -1.5304329 1.3035373 -1581.8707 0 1726800 -1581.8707 -1581.8707 -0.023286922 -0.014702011 0.0031627466 -0.058321501 -1581.8707 0 1726880 -1581.8707 -1581.8707 -0.018051405 -0.13244775 0.18403403 -0.1057405 -1581.8707 0 Loop time of 1.35054 on 1 procs for 402 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 = -1581.87057798 -1581.87071595 -1581.87071595 Force two-norm initial, final = 0.597346 0.000291183 Force max component initial, final = 0.566734 0.000212516 Final line search alpha, max atom move = 1 0.000212516 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0585 | 1.0585 | 1.0585 | 0.0 | 78.38 Neigh | 0.11966 | 0.11966 | 0.11966 | 0.0 | 8.86 Comm | 0.046414 | 0.046414 | 0.046414 | 0.0 | 3.44 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.03 Other | | 0.1254 | | | 9.28 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: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 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 : 1726880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726880 -1582.014 -1582.014 -664.16592 195.75642 4.9399909 -2193.1942 -1582.014 0 1726900 -1582.0165 -1582.0165 -106.06362 -663.80789 -75.793566 421.4106 -1582.0165 0 1727000 -1582.0168 -1582.0168 18.949625 20.956159 8.6139391 27.278775 -1582.0168 0 1727100 -1582.0168 -1582.0168 -2.9358681 -2.1220147 -4.9517273 -1.7338622 -1582.0168 0 1727200 -1582.0168 -1582.0168 -0.18278421 -1.9106428 -0.78664875 2.1489389 -1582.0168 0 1727300 -1582.0168 -1582.0168 -0.28088772 -0.6323418 -0.35845438 0.14813302 -1582.0168 0 1727400 -1582.0168 -1582.0168 0.470686 0.32158653 0.53779136 0.55268012 -1582.0168 0 1727500 -1582.0168 -1582.0168 0.10683462 0.11655796 0.16614997 0.037795933 -1582.0168 0 1727600 -1582.0168 -1582.0168 -0.049734267 -0.086640474 -0.018615661 -0.043946666 -1582.0168 0 1727603 -1582.0168 -1582.0168 0.05917321 0.068693528 0.065505882 0.04332022 -1582.0168 0 Loop time of 2.43348 on 1 procs for 723 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 = -1582.01402887 -1582.01680689 -1582.01680689 Force two-norm initial, final = 2.62891 0.000159781 Force max component initial, final = 2.53261 7.93169e-05 Final line search alpha, max atom move = 1 7.93169e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9569 | 1.9569 | 1.9569 | 0.0 | 80.42 Neigh | 0.24074 | 0.24074 | 0.24074 | 0.0 | 9.89 Comm | 0.062253 | 0.062253 | 0.062253 | 0.0 | 2.56 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.03 Other | | 0.1726 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 Neighbor list builds = 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 : 1727603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727603 -1582.2689 -1582.2689 -1151.3803 413.65003 -27.911529 -3839.8795 -1582.2689 0 1727700 -1582.2774 -1582.2774 -89.308033 -144.42648 27.507154 -151.00477 -1582.2774 0 1727800 -1582.2775 -1582.2775 -1.4600379 -10.999686 31.082114 -24.462542 -1582.2775 0 1727900 -1582.2775 -1582.2775 -0.71583088 -5.1901398 -1.5503705 4.5930176 -1582.2775 0 1728000 -1582.2775 -1582.2775 0.091284744 0.035526645 0.18682934 0.051498247 -1582.2775 0 1728100 -1582.2775 -1582.2775 0.095637051 0.39566447 -0.097748882 -0.011004437 -1582.2775 0 1728200 -1582.2775 -1582.2775 0.062185909 0.23294321 0.038269714 -0.084655199 -1582.2775 0 1728300 -1582.2775 -1582.2775 0.036105717 0.035742707 0.042067564 0.030506879 -1582.2775 0 1728400 -1582.2775 -1582.2775 0.00076903338 0.00036669198 0.0016013005 0.00033910761 -1582.2775 0 1728434 -1582.2775 -1582.2775 0.0090187051 0.01448563 -0.0040885871 0.016659073 -1582.2775 0 Loop time of 2.80725 on 1 procs for 831 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 = -1582.26885588 -1582.27749631 -1582.27749631 Force two-norm initial, final = 4.61125 2.60989e-05 Force max component initial, final = 4.43374 1.92355e-05 Final line search alpha, max atom move = 1 1.92355e-05 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0931 | 2.0931 | 2.0931 | 0.0 | 74.56 Neigh | 0.3485 | 0.3485 | 0.3485 | 0.0 | 12.41 Comm | 0.10932 | 0.10932 | 0.10932 | 0.0 | 3.89 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.03 Other | | 0.2552 | | | 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: 59440 ave 59440 max 59440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59440 Ave neighs/atom = 512.414 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 : 1728434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728434 -1582.6383 -1582.6383 -1745.0522 441.98186 -169.73583 -5507.4026 -1582.6383 0 1728500 -1582.6558 -1582.6558 -257.73984 -288.73324 -132.57721 -351.90907 -1582.6558 0 1728600 -1582.6563 -1582.6563 -18.369827 -1.2597461 -39.196606 -14.653128 -1582.6563 0 1728700 -1582.6563 -1582.6563 1.8161145 -0.26920275 4.3023598 1.4151864 -1582.6563 0 1728800 -1582.6563 -1582.6563 0.22114168 0.70152746 0.024584833 -0.062687242 -1582.6563 0 1728900 -1582.6563 -1582.6563 0.12317846 0.22560305 0.062243446 0.081688869 -1582.6563 0 1729000 -1582.6563 -1582.6563 -0.0031148632 -0.0025116292 -0.0045482829 -0.0022846774 -1582.6563 0 1729100 -1582.6563 -1582.6563 2.8308103e-05 0.00019628562 -0.00018581721 7.4455893e-05 -1582.6563 0 1729200 -1582.6563 -1582.6563 1.5212719e-05 1.4173946e-05 1.2443041e-05 1.9021169e-05 -1582.6563 0 1729249 -1582.6563 -1582.6563 -2.5705101e-08 -2.9425265e-08 -2.3846893e-08 -2.3843144e-08 -1582.6563 0 Loop time of 2.88552 on 1 procs for 815 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 = -1582.63830477 -1582.656319 -1582.656319 Force two-norm initial, final = 6.59889 7.48873e-11 Force max component initial, final = 6.35815 3.39621e-11 Final line search alpha, max atom move = 1 3.39621e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0227 | 2.0227 | 2.0227 | 0.0 | 70.10 Neigh | 0.55064 | 0.55064 | 0.55064 | 0.0 | 19.08 Comm | 0.13069 | 0.13069 | 0.13069 | 0.0 | 4.53 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.03 Other | | 0.1804 | | | 6.25 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: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 246 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729249 -1583.1268 -1583.1268 -2235.0525 572.79219 -179.36986 -7098.5799 -1583.1268 0 1729300 -1583.1558 -1583.1558 37.418169 50.979344 21.772202 39.502961 -1583.1558 0 1729400 -1583.1573 -1583.1573 -1.8066976 -9.8939317 -5.9115391 10.385378 -1583.1573 0 1729500 -1583.1573 -1583.1573 -10.131782 -3.74131 -21.424134 -5.229902 -1583.1573 0 1729600 -1583.1573 -1583.1573 0.43477565 0.6756216 0.19373339 0.43497196 -1583.1573 0 1729700 -1583.1573 -1583.1573 0.36922192 0.68007471 -1.4829774 1.9105685 -1583.1573 0 1729800 -1583.1573 -1583.1573 -0.0021401966 0.0018186601 -0.0071510335 -0.0010882164 -1583.1573 0 1729900 -1583.1573 -1583.1573 -3.6162791e-06 -2.8238341e-05 1.1583285e-05 5.8062186e-06 -1583.1573 0 1729941 -1583.1573 -1583.1573 2.8885763e-07 3.4237492e-07 1.8693991e-07 3.3725805e-07 -1583.1573 0 Loop time of 2.55752 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 = -1583.12676507 -1583.15733346 -1583.15733346 Force two-norm initial, final = 8.50569 6.48528e-10 Force max component initial, final = 8.19321 3.9504e-10 Final line search alpha, max atom move = 1 3.9504e-10 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7376 | 1.7376 | 1.7376 | 0.0 | 67.94 Neigh | 0.48097 | 0.48097 | 0.48097 | 0.0 | 18.81 Comm | 0.1029 | 0.1029 | 0.1029 | 0.0 | 4.02 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.03 Other | | 0.2352 | | | 9.19 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: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 Neighbor list builds = 242 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 : 1729941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729941 -1583.739 -1583.739 -2765.2726 613.7028 -246.92347 -8662.5972 -1583.739 0 1730000 -1583.7842 -1583.7842 -38.136497 228.47529 -177.47853 -165.40625 -1583.7842 0 1730100 -1583.7854 -1583.7854 145.07964 346.24688 -56.263096 145.25512 -1583.7854 0 1730200 -1583.7854 -1583.7854 15.393882 -8.1775679 53.600357 0.75885648 -1583.7854 0 1730300 -1583.7854 -1583.7854 0.36031653 -0.13849608 0.83301563 0.38643004 -1583.7854 0 1730400 -1583.7854 -1583.7854 0.21929226 0.40756549 -0.068860638 0.31917195 -1583.7854 0 1730500 -1583.7854 -1583.7854 0.13697666 0.27921992 -0.042335321 0.17404536 -1583.7854 0 1730600 -1583.7854 -1583.7854 0.074609874 0.10976979 0.13395418 -0.019894349 -1583.7854 0 1730700 -1583.7854 -1583.7854 0.033873126 0.064906606 0.016689708 0.020023063 -1583.7854 0 1730800 -1583.7854 -1583.7854 0.0008834536 0.002205368 -0.00012154646 0.00056653923 -1583.7854 0 1730900 -1583.7854 -1583.7854 3.1077215e-05 0.00012361193 -2.5985185e-05 -4.3951044e-06 -1583.7854 0 1731000 -1583.7854 -1583.7854 -8.2216776e-08 -3.9770068e-07 1.3920009e-06 -1.2409506e-06 -1583.7854 0 1731008 -1583.7854 -1583.7854 -3.3295457e-07 1.9248396e-06 -3.0508239e-06 1.2712058e-07 -1583.7854 0 Loop time of 3.6199 on 1 procs for 1067 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 = -1583.73898652 -1583.78544238 -1583.78544238 Force two-norm initial, final = 10.3745 4.30628e-09 Force max component initial, final = 9.9954 3.51906e-09 Final line search alpha, max atom move = 1 3.51906e-09 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7692 | 2.7692 | 2.7692 | 0.0 | 76.50 Neigh | 0.38809 | 0.38809 | 0.38809 | 0.0 | 10.72 Comm | 0.14744 | 0.14744 | 0.14744 | 0.0 | 4.07 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.01 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.03 Other | | 0.3137 | | | 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: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 196 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731008 -1584.4794 -1584.4794 -3218.1709 660.41328 -239.35608 -10075.57 -1584.4794 0 1731100 -1584.5437 -1584.5437 -5.2552304 249.23369 -38.07861 -226.92078 -1584.5437 0 1731200 -1584.5441 -1584.5441 -4.0173805 3.1452849 -0.6795089 -14.517917 -1584.5441 0 1731300 -1584.5441 -1584.5441 -7.2357633 -7.9524496 -3.3946408 -10.3602 -1584.5441 0 1731400 -1584.5442 -1584.5442 1.155551 -6.7014394 8.3226576 1.8454348 -1584.5442 0 1731500 -1584.5442 -1584.5442 -0.016560619 -0.15850584 0.14731405 -0.038490059 -1584.5442 0 1731600 -1584.5442 -1584.5442 -0.00074700067 0.0063728818 -0.0062379466 -0.0023759372 -1584.5442 0 1731700 -1584.5442 -1584.5442 -3.0787156e-06 9.5302645e-06 2.4552092e-06 -2.122162e-05 -1584.5442 0 1731800 -1584.5442 -1584.5442 -3.4648312e-08 -4.2716158e-08 4.8232862e-08 -1.0946164e-07 -1584.5442 0 1731821 -1584.5442 -1584.5442 1.9629447e-07 3.1015374e-07 1.6249083e-07 1.1623883e-07 -1584.5442 0 Loop time of 2.94017 on 1 procs for 813 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 = -1584.47937654 -1584.54415654 -1584.54415654 Force two-norm initial, final = 12.0687 4.28949e-10 Force max component initial, final = 11.6215 3.57568e-10 Final line search alpha, max atom move = 1 3.57568e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.993 | 1.993 | 1.993 | 0.0 | 67.79 Neigh | 0.61392 | 0.61392 | 0.61392 | 0.0 | 20.88 Comm | 0.11683 | 0.11683 | 0.11683 | 0.0 | 3.97 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.03 Other | | 0.2153 | | | 7.32 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: 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 = 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 : 1731821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731821 -1585.3475 -1585.3475 -3731.4388 541.41454 -259.74767 -11475.983 -1585.3475 0 1731900 -1585.4321 -1585.4321 5.7779693 -114.10914 82.872438 48.570615 -1585.4321 0 1732000 -1585.4331 -1585.4331 -24.134342 -38.500033 -14.076538 -19.826455 -1585.4331 0 1732100 -1585.4331 -1585.4331 2.5916641 3.2362414 0.82627759 3.7124732 -1585.4331 0 1732200 -1585.4331 -1585.4331 -1.5281449 -2.3761856 -2.0963582 -0.11189081 -1585.4331 0 1732300 -1585.4331 -1585.4331 -0.78952673 1.3450724 -4.2323116 0.51865897 -1585.4331 0 1732400 -1585.4331 -1585.4331 1.3432323 -0.21405575 2.0798807 2.1638718 -1585.4331 0 1732500 -1585.4331 -1585.4331 -0.11926284 0.4817362 -0.31921301 -0.5203117 -1585.4331 0 1732600 -1585.4331 -1585.4331 0.0029867165 -0.0056683472 0.051636847 -0.03700835 -1585.4331 0 1732605 -1585.4331 -1585.4331 0.014181708 0.022882939 0.0024052462 0.017256939 -1585.4331 0 Loop time of 2.82279 on 1 procs for 784 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 = -1585.34752652 -1585.43310647 -1585.43310647 Force two-norm initial, final = 13.732 4.8291e-05 Force max component initial, final = 13.2311 2.63677e-05 Final line search alpha, max atom move = 1 2.63677e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9499 | 1.9499 | 1.9499 | 0.0 | 69.08 Neigh | 0.5114 | 0.5114 | 0.5114 | 0.0 | 18.12 Comm | 0.11792 | 0.11792 | 0.11792 | 0.0 | 4.18 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.03 Other | | 0.2425 | | | 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: 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 = 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 : 1732605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732605 -1586.337 -1586.337 -4131.989 426.79704 -191.42368 -12631.34 -1586.337 0 1732700 -1586.4425 -1586.4425 86.111823 168.05707 220.427 -130.1486 -1586.4425 0 1732800 -1586.4427 -1586.4427 -4.7507986 0.57613648 -9.1067674 -5.7217648 -1586.4427 0 1732900 -1586.4427 -1586.4427 -0.21056613 1.6365123 -0.81631017 -1.4519005 -1586.4427 0 1733000 -1586.4427 -1586.4427 -0.84585663 -1.1239088 1.2886106 -2.7022717 -1586.4427 0 1733100 -1586.4427 -1586.4427 -0.055648048 -0.010123291 -0.16926198 0.012441124 -1586.4427 0 1733200 -1586.4427 -1586.4427 -0.052656798 -0.0085190386 -0.089690661 -0.059760694 -1586.4427 0 1733215 -1586.4427 -1586.4427 0.064181712 0.14908859 0.11783784 -0.07438129 -1586.4427 0 Loop time of 2.27499 on 1 procs for 610 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 = -1586.3370256 -1586.44268447 -1586.44268447 Force two-norm initial, final = 15.1068 0.000238157 Force max component initial, final = 14.556 0.000171698 Final line search alpha, max atom move = 1 0.000171698 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5798 | 1.5798 | 1.5798 | 0.0 | 69.44 Neigh | 0.4336 | 0.4336 | 0.4336 | 0.0 | 19.06 Comm | 0.083049 | 0.083049 | 0.083049 | 0.0 | 3.65 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.03 Other | | 0.1777 | | | 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: 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 = 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 : 1733215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733215 -1587.4232 -1587.4232 -4391.3658 223.77838 -127.50522 -13270.371 -1587.4232 0 1733300 -1587.5416 -1587.5416 -240.73082 -783.0351 225.90562 -165.06299 -1587.5416 0 1733400 -1587.5429 -1587.5429 57.285401 91.503604 32.999481 47.353119 -1587.5429 0 1733500 -1587.5429 -1587.5429 -3.2614058 -6.7959409 0.015504302 -3.0037807 -1587.5429 0 1733600 -1587.5429 -1587.5429 -0.39771846 2.5204567 -2.8267903 -0.88682182 -1587.5429 0 1733700 -1587.5429 -1587.5429 -0.19836342 -0.0030428203 -0.15640111 -0.43564633 -1587.5429 0 1733800 -1587.5429 -1587.5429 -0.12957593 -0.30158422 -0.13252355 0.045379968 -1587.5429 0 1733900 -1587.5429 -1587.5429 0.20286118 0.56643637 0.55151818 -0.50937101 -1587.5429 0 1733972 -1587.5429 -1587.5429 0.02149754 0.011615804 0.03945278 0.013424034 -1587.5429 0 Loop time of 2.64655 on 1 procs for 757 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 = -1587.42319304 -1587.54294619 -1587.54294619 Force two-norm initial, final = 15.8774 7.21914e-05 Force max component initial, final = 15.2842 4.54178e-05 Final line search alpha, max atom move = 1 4.54178e-05 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8977 | 1.8977 | 1.8977 | 0.0 | 71.70 Neigh | 0.41289 | 0.41289 | 0.41289 | 0.0 | 15.60 Comm | 0.089068 | 0.089068 | 0.089068 | 0.0 | 3.37 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.03 Other | | 0.2459 | | | 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: 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 = 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 : 1733972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733972 -1588.5537 -1588.5537 -4471.0142 -140.22512 26.933048 -13299.75 -1588.5537 0 1734000 -1588.6662 -1588.6662 1592.6532 3121.2969 -551.60591 2208.2686 -1588.6662 0 1734100 -1588.6758 -1588.6758 14.190774 -11.258221 -9.4673094 63.297851 -1588.6758 0 1734200 -1588.676 -1588.676 -10.777991 -29.752081 4.1510913 -6.7329851 -1588.676 0 1734300 -1588.676 -1588.676 -1.4583946 -3.4254715 -0.032023984 -0.91768828 -1588.676 0 1734400 -1588.676 -1588.676 6.8726293 15.588687 -0.54937801 5.5785787 -1588.676 0 1734500 -1588.676 -1588.676 -0.25229486 0.096186443 -0.3636148 -0.48945622 -1588.676 0 1734600 -1588.676 -1588.676 -0.35353379 -0.39179036 -0.3193605 -0.34945049 -1588.676 0 1734700 -1588.676 -1588.676 0.83244008 1.0926534 0.57149188 0.83317492 -1588.676 0 1734800 -1588.676 -1588.676 0.031821419 0.021606917 0.057575801 0.01628154 -1588.676 0 1734900 -1588.676 -1588.676 0.00016960589 -0.0006042658 -0.00018951268 0.0013025961 -1588.676 0 1735000 -1588.676 -1588.676 -0.00018078216 -0.00024116102 9.4914177e-05 -0.00039609965 -1588.676 0 1735100 -1588.676 -1588.676 5.2673035e-07 7.0524374e-07 7.2568124e-07 1.4926606e-07 -1588.676 0 1735164 -1588.676 -1588.676 3.3774171e-08 5.7907629e-08 4.4350768e-08 -9.358831e-10 -1588.676 0 Loop time of 4.08985 on 1 procs for 1192 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 = -1588.55369802 -1588.6760321 -1588.6760321 Force two-norm initial, final = 15.9198 1.27866e-10 Force max component initial, final = 15.3096 6.66147e-11 Final line search alpha, max atom move = 1 6.66147e-11 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1235 | 3.1235 | 3.1235 | 0.0 | 76.37 Neigh | 0.43805 | 0.43805 | 0.43805 | 0.0 | 10.71 Comm | 0.16369 | 0.16369 | 0.16369 | 0.0 | 4.00 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.01 Modify | 0.0013478 | 0.0013478 | 0.0013478 | 0.0 | 0.03 Other | | 0.3629 | | | 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: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 228 Dangerous builds = 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 : 1735164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735164 -1589.638 -1589.638 -4228.8582 -651.68277 294.40083 -12329.293 -1589.638 0 1735200 -1589.7372 -1589.7372 762.90982 3653.142 -2612.0605 1247.648 -1589.7372 0 1735300 -1589.7435 -1589.7435 -48.47996 -83.536173 36.200673 -98.10438 -1589.7435 0 1735400 -1589.7441 -1589.7441 0.25397274 -9.1408557 -2.3099368 12.212711 -1589.7441 0 1735500 -1589.7441 -1589.7441 1.3458344 0.63372496 2.9081262 0.49565215 -1589.7441 0 1735600 -1589.7441 -1589.7441 -4.772515 -4.0472015 -3.3632187 -6.9071249 -1589.7441 0 1735700 -1589.7441 -1589.7441 -0.27736765 -0.040233165 -0.52037335 -0.27149645 -1589.7441 0 1735800 -1589.7441 -1589.7441 -0.26446854 -0.057762159 -0.16192324 -0.5737202 -1589.7441 0 1735900 -1589.7441 -1589.7441 0.035306389 0.03952102 0.044464431 0.021933716 -1589.7441 0 1736000 -1589.7441 -1589.7441 0.0011848509 0.00076312552 0.0042629318 -0.0014715045 -1589.7441 0 1736035 -1589.7441 -1589.7441 -0.00086544997 4.1166008e-05 -0.00073734705 -0.0019001689 -1589.7441 0 Loop time of 3.19889 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 = -1589.63803405 -1589.74413875 -1589.74413875 Force two-norm initial, final = 14.7875 2.46614e-06 Force max component initial, final = 14.1849 2.18635e-06 Final line search alpha, max atom move = 1 2.18635e-06 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3224 | 2.3224 | 2.3224 | 0.0 | 72.60 Neigh | 0.48595 | 0.48595 | 0.48595 | 0.0 | 15.19 Comm | 0.096618 | 0.096618 | 0.096618 | 0.0 | 3.02 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.03 Other | | 0.2927 | | | 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: 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 = 260 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 : 1736035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736035 -1590.5417 -1590.5417 -3511.1003 -1259.6584 674.04614 -9947.6886 -1590.5417 0 1736100 -1590.6093 -1590.6093 -258.0092 -147.55924 -117.53445 -508.9339 -1590.6093 0 1736200 -1590.6104 -1590.6104 13.361378 20.599821 8.5855287 10.898785 -1590.6104 0 1736300 -1590.6104 -1590.6104 3.2316318 15.51228 -12.177832 6.3604472 -1590.6104 0 1736400 -1590.6104 -1590.6104 -0.35190865 -1.1082018 0.70280385 -0.65032799 -1590.6104 0 1736500 -1590.6104 -1590.6104 -0.12139018 -0.23359662 -0.1253416 -0.0052323317 -1590.6104 0 1736600 -1590.6104 -1590.6104 -0.0026307959 -0.0022404394 0.0032717311 -0.0089236794 -1590.6104 0 1736700 -1590.6104 -1590.6104 0.0021609986 0.0017371732 0.0024741185 0.002271704 -1590.6104 0 1736800 -1590.6104 -1590.6104 2.372774e-06 -3.0634021e-05 2.085581e-05 1.6896533e-05 -1590.6104 0 1736900 -1590.6104 -1590.6104 6.4809094e-08 4.7611021e-08 7.5222189e-08 7.1594072e-08 -1590.6104 0 1736912 -1590.6104 -1590.6104 1.6948475e-08 2.9355509e-08 -8.1394364e-10 2.230386e-08 -1590.6104 0 Loop time of 3.12236 on 1 procs for 877 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 = -1590.54174082 -1590.61041596 -1590.61041596 Force two-norm initial, final = 12.0333 1.30152e-10 Force max component initial, final = 11.4393 3.37427e-11 Final line search alpha, max atom move = 1 3.37427e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2944 | 2.2944 | 2.2944 | 0.0 | 73.48 Neigh | 0.48935 | 0.48935 | 0.48935 | 0.0 | 15.67 Comm | 0.11833 | 0.11833 | 0.11833 | 0.0 | 3.79 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.03 Other | | 0.219 | | | 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: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 242 Dangerous builds = 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 : 1736912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736912 -1591.1081 -1591.1081 -2138.065 -1715.7373 1312.3495 -6010.8071 -1591.1081 0 1737000 -1591.1328 -1591.1328 -57.009536 -76.545619 -71.053086 -23.429904 -1591.1328 0 1737100 -1591.133 -1591.133 6.8034873 62.247445 -44.579322 2.7423388 -1591.133 0 1737200 -1591.133 -1591.133 -5.9619311 -7.8179689 3.522728 -13.590552 -1591.133 0 1737300 -1591.133 -1591.133 -4.1839746 -0.23246401 -5.1254595 -7.1940002 -1591.133 0 1737400 -1591.133 -1591.133 1.4898856 4.080482 -1.9927794 2.3819543 -1591.133 0 1737500 -1591.133 -1591.133 0.045694166 0.21010335 0.0076614911 -0.08068234 -1591.133 0 1737600 -1591.133 -1591.133 -0.039042263 -0.079011834 0.092873486 -0.13098844 -1591.133 0 1737700 -1591.133 -1591.133 0.0005149026 -5.6759758e-05 0.0028181715 -0.0012167039 -1591.133 0 1737792 -1591.133 -1591.133 0.00015901914 0.00083767142 0.0013682288 -0.0017288428 -1591.133 0 Loop time of 3.19391 on 1 procs for 880 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 = -1591.10813891 -1591.13296734 -1591.13296734 Force two-norm initial, final = 7.62606 3.49663e-06 Force max component initial, final = 6.90947 1.98743e-06 Final line search alpha, max atom move = 1 1.98743e-06 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2925 | 2.2925 | 2.2925 | 0.0 | 71.78 Neigh | 0.54395 | 0.54395 | 0.54395 | 0.0 | 17.03 Comm | 0.064261 | 0.064261 | 0.064261 | 0.0 | 2.01 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.03 Other | | 0.2921 | | | 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: 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 = 262 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737792 -1591.2356 -1591.2356 -500.94519 -2229.1483 1894.44 -1168.1272 -1591.2356 0 1737800 -1591.2365 -1591.2365 88.053216 121.48421 65.985683 76.689758 -1591.2365 0 1737900 -1591.2368 -1591.2368 21.484889 115.20094 -32.687326 -18.058945 -1591.2368 0 1738000 -1591.2368 -1591.2368 1.1380199 1.7100376 -3.9809224 5.6849445 -1591.2368 0 1738100 -1591.2368 -1591.2368 -0.057851591 -0.16599862 0.028442027 -0.035998184 -1591.2368 0 1738200 -1591.2368 -1591.2368 0.0028441332 0.006965318 0.0045284016 -0.0029613199 -1591.2368 0 1738300 -1591.2368 -1591.2368 0.0034099751 0.00066173876 0.0060315112 0.0035366752 -1591.2368 0 1738400 -1591.2368 -1591.2368 0.00016567694 0.00032328548 8.8009512e-05 8.5735829e-05 -1591.2368 0 1738500 -1591.2368 -1591.2368 8.0171101e-05 -3.0550154e-05 -5.6060427e-05 0.00032712388 -1591.2368 0 1738600 -1591.2368 -1591.2368 1.3522728e-07 -2.2129065e-08 1.5125485e-07 2.7655605e-07 -1591.2368 0 1738620 -1591.2368 -1591.2368 2.7688143e-09 1.2789365e-08 1.8789017e-08 -2.3271939e-08 -1591.2368 0 Loop time of 1.97566 on 1 procs for 828 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 = -1591.23560146 -1591.23680286 -1591.23680286 Force two-norm initial, final = 3.64216 4.63521e-11 Force max component initial, final = 2.56187 2.67455e-11 Final line search alpha, max atom move = 1 2.67455e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4622 | 1.4622 | 1.4622 | 0.0 | 74.01 Neigh | 0.23229 | 0.23229 | 0.23229 | 0.0 | 11.76 Comm | 0.074652 | 0.074652 | 0.074652 | 0.0 | 3.78 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.05 Other | | 0.2054 | | | 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: 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 = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738620 -1590.947 -1590.947 1141.7342 -2437.5336 2323.9868 3538.7493 -1590.947 0 1738700 -1590.9551 -1590.9551 247.13507 185.07612 234.94084 321.38823 -1590.9551 0 1738800 -1590.9554 -1590.9554 -68.803834 -79.025139 -47.081223 -80.305141 -1590.9554 0 1738900 -1590.9554 -1590.9554 -2.6485634 -3.9262599 -3.7247374 -0.29469277 -1590.9554 0 1739000 -1590.9554 -1590.9554 -0.75337214 -1.3271846 -0.3972681 -0.53566373 -1590.9554 0 1739100 -1590.9554 -1590.9554 0.13404088 0.10664637 0.11484884 0.18062743 -1590.9554 0 1739200 -1590.9554 -1590.9554 -0.00046541866 -0.0015692433 9.9965938e-05 7.3021424e-05 -1590.9554 0 1739300 -1590.9554 -1590.9554 1.1000933e-05 -2.4002599e-05 -2.1857857e-05 7.8863253e-05 -1590.9554 0 1739358 -1590.9554 -1590.9554 -1.7704076e-06 -1.7227646e-06 -1.8519699e-06 -1.7364883e-06 -1590.9554 0 Loop time of 1.51706 on 1 procs for 738 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 = -1590.94696141 -1590.95540719 -1590.95540719 Force two-norm initial, final = 5.74782 4.36128e-09 Force max component initial, final = 4.06674 2.1282e-09 Final line search alpha, max atom move = 1 2.1282e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0863 | 1.0863 | 1.0863 | 0.0 | 71.60 Neigh | 0.19017 | 0.19017 | 0.19017 | 0.0 | 12.54 Comm | 0.10699 | 0.10699 | 0.10699 | 0.0 | 7.05 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.05 Other | | 0.1327 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1739358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739358 -1590.3775 -1590.3775 2455.0376 -2296.8805 2548.8019 7113.1914 -1590.3775 0 1739400 -1590.4062 -1590.4062 27.220117 -19.805645 -113.85565 215.32164 -1590.4062 0 1739500 -1590.4081 -1590.4081 -77.303855 -135.555 -46.48195 -49.874621 -1590.4081 0 1739600 -1590.4081 -1590.4081 2.4918305 -5.5488394 7.048928 5.9754029 -1590.4081 0 1739700 -1590.4081 -1590.4081 -0.16036171 -1.1842867 0.36171871 0.34148282 -1590.4081 0 1739800 -1590.4081 -1590.4081 1.7009742 1.9199613 0.81245585 2.3705053 -1590.4081 0 1739900 -1590.4081 -1590.4081 -0.25341433 -0.98242035 0.18520236 0.036975003 -1590.4081 0 1740000 -1590.4081 -1590.4081 0.0063259529 -0.004648866 0.012539071 0.011087654 -1590.4081 0 1740100 -1590.4081 -1590.4081 -0.0087456228 -0.013643582 -0.012938664 0.00034537825 -1590.4081 0 1740200 -1590.4081 -1590.4081 -1.3314143e-06 9.7189374e-07 2.1701553e-06 -7.136292e-06 -1590.4081 0 1740213 -1590.4081 -1590.4081 1.2966305e-08 -1.4244376e-06 2.271673e-06 -8.0833653e-07 -1590.4081 0 Loop time of 1.86867 on 1 procs for 855 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 = -1590.37753934 -1590.40814576 -1590.40814576 Force two-norm initial, final = 9.39779 3.33878e-09 Force max component initial, final = 8.17538 2.61115e-09 Final line search alpha, max atom move = 1 2.61115e-09 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3804 | 1.3804 | 1.3804 | 0.0 | 73.87 Neigh | 0.26979 | 0.26979 | 0.26979 | 0.0 | 14.44 Comm | 0.062134 | 0.062134 | 0.062134 | 0.0 | 3.33 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.05 Other | | 0.1552 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 228 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740213 -1590.9699 -1590.9699 -2449.9734 -464.07275 -17.299001 -6868.5484 -1590.9699 0 1740300 -1591.0015 -1591.0015 67.999711 120.43304 102.87062 -19.304536 -1591.0015 0 1740400 -1591.0021 -1591.0021 19.69466 31.008501 26.2657 1.8097794 -1591.0021 0 1740500 -1591.0021 -1591.0021 0.70847743 -10.191471 2.9895513 9.3273524 -1591.0021 0 1740600 -1591.0021 -1591.0021 -4.5031776 -15.782853 0.53016943 1.7431504 -1591.0021 0 1740700 -1591.0021 -1591.0021 -0.40898515 -0.54416512 -0.093809865 -0.58898048 -1591.0021 0 1740800 -1591.0021 -1591.0021 -0.088237614 -0.11541481 -0.12653 -0.022768033 -1591.0021 0 1740900 -1591.0021 -1591.0021 -0.0012713942 -0.011347512 0.02549648 -0.017963151 -1591.0021 0 1740975 -1591.0021 -1591.0021 8.9479258e-06 3.9559761e-05 -2.49779e-05 1.2261917e-05 -1591.0021 0 Loop time of 1.83929 on 1 procs for 762 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 = -1590.96993878 -1591.00214374 -1591.00214374 Force two-norm initial, final = 8.25219 2.93432e-07 Force max component initial, final = 7.89602 5.09266e-08 Final line search alpha, max atom move = 1 5.09266e-08 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.367 | 1.367 | 1.367 | 0.0 | 74.32 Neigh | 0.2105 | 0.2105 | 0.2105 | 0.0 | 11.44 Comm | 0.066759 | 0.066759 | 0.066759 | 0.0 | 3.63 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.04 Other | | 0.194 | | | 10.55 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: 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 = 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 : 1740975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740975 -1590.3488 -1590.3488 2856.5212 -2377.8328 2818.5932 8128.8031 -1590.3488 0 1741000 -1590.3826 -1590.3826 89.826287 201.56806 245.65226 -177.74145 -1590.3826 0 1741100 -1590.387 -1590.387 -23.080207 -0.31545327 -48.903838 -20.021331 -1590.387 0 1741200 -1590.3872 -1590.3872 28.932468 52.561952 6.3523662 27.883085 -1590.3872 0 1741300 -1590.3872 -1590.3872 -13.059651 -47.128199 -0.43574953 8.3849954 -1590.3872 0 1741400 -1590.3872 -1590.3872 3.3199969 -0.56439643 4.1433691 6.3810182 -1590.3872 0 1741500 -1590.3872 -1590.3872 -0.54402544 -0.63944083 -0.50009944 -0.49253606 -1590.3872 0 1741600 -1590.3872 -1590.3872 -0.00077501665 0.0067183647 -0.0037548382 -0.0052885764 -1590.3872 0 1741700 -1590.3872 -1590.3872 -1.2756836e-06 2.4008875e-05 7.8203055e-05 -0.00010603898 -1590.3872 0 1741788 -1590.3872 -1590.3872 -2.8897649e-07 -5.2355344e-07 -1.6741913e-07 -1.759569e-07 -1590.3872 0 Loop time of 2.21961 on 1 procs for 813 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 = -1590.34878287 -1590.38720329 -1590.38720329 Force two-norm initial, final = 10.6177 6.78315e-10 Force max component initial, final = 9.3424 6.0199e-10 Final line search alpha, max atom move = 1 6.0199e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6418 | 1.6418 | 1.6418 | 0.0 | 73.97 Neigh | 0.25486 | 0.25486 | 0.25486 | 0.0 | 11.48 Comm | 0.096051 | 0.096051 | 0.096051 | 0.0 | 4.33 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.04 Other | | 0.2259 | | | 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: 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 = 238 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741788 -1589.6804 -1589.6804 3054.2884 -2096.9372 2545.8619 8713.9406 -1589.6804 0 1741800 -1589.7162 -1589.7162 -1484.5718 -1043.661 -1779.1442 -1630.9104 -1589.7162 0 1741900 -1589.7244 -1589.7244 34.591158 50.97703 16.256652 36.539791 -1589.7244 0 1742000 -1589.7246 -1589.7246 -64.309598 -45.35531 -83.363529 -64.209955 -1589.7246 0 1742100 -1589.7246 -1589.7246 -2.0635791 -0.86233228 -2.30828 -3.020125 -1589.7246 0 1742200 -1589.7246 -1589.7246 -1.7024209 -3.9890611 -1.8896247 0.77142295 -1589.7246 0 1742300 -1589.7246 -1589.7246 -1.7662501 1.9517387 -4.6667542 -2.5837347 -1589.7246 0 1742400 -1589.7246 -1589.7246 -0.00060946742 -0.018746417 0.0094399705 0.0074780444 -1589.7246 0 1742500 -1589.7246 -1589.7246 1.0279551e-05 1.0784524e-05 9.9046269e-06 1.0149501e-05 -1589.7246 0 1742599 -1589.7246 -1589.7246 -3.5537322e-09 8.896438e-09 -9.3925438e-09 -1.0165091e-08 -1589.7246 0 Loop time of 2.02968 on 1 procs for 811 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 = -1589.68041823 -1589.72462129 -1589.72462129 Force two-norm initial, final = 11.1137 5.93202e-11 Force max component initial, final = 10.0176 1.30206e-11 Final line search alpha, max atom move = 1 1.30206e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5586 | 1.5586 | 1.5586 | 0.0 | 76.79 Neigh | 0.23944 | 0.23944 | 0.23944 | 0.0 | 11.80 Comm | 0.053094 | 0.053094 | 0.053094 | 0.0 | 2.62 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.04 Other | | 0.1776 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1742599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742599 -1589.059 -1589.059 2966.1566 -1734.4235 2211.2194 8421.674 -1589.059 0 1742600 -1589.0613 -1589.0613 -1974.0887 -2774.8986 -1686.2762 -1461.0915 -1589.0613 0 1742700 -1589.0984 -1589.0984 20.23905 56.361663 -407.58378 411.93927 -1589.0984 0 1742800 -1589.099 -1589.099 31.661126 50.761384 -9.0813975 53.303391 -1589.099 0 1742900 -1589.099 -1589.099 -14.258651 -7.154044 -38.381417 2.7595072 -1589.099 0 1743000 -1589.099 -1589.099 -1.8224177 -2.5161157 -1.3816748 -1.5694627 -1589.099 0 1743100 -1589.099 -1589.099 -0.01156291 -0.065608698 0.12891179 -0.097991821 -1589.099 0 1743200 -1589.099 -1589.099 -0.01857688 -0.089932509 -0.01896006 0.053161928 -1589.099 0 1743300 -1589.099 -1589.099 0.069496317 0.19967336 0.056607835 -0.047792249 -1589.099 0 1743400 -1589.099 -1589.099 -0.018256992 -0.023827917 -0.01814739 -0.012795669 -1589.099 0 1743500 -1589.099 -1589.099 -0.00077662766 -0.0007536096 -0.00068091432 -0.00089535908 -1589.099 0 1743600 -1589.099 -1589.099 -0.00017623957 -0.0001719056 -0.00024034237 -0.00011647075 -1589.099 0 1743700 -1589.099 -1589.099 1.9300425e-05 2.144171e-05 1.8444327e-05 1.8015238e-05 -1589.099 0 1743800 -1589.099 -1589.099 8.2789112e-08 2.0762965e-07 -2.7714268e-08 6.8451957e-08 -1589.099 0 1743844 -1589.099 -1589.099 1.2158074e-08 2.9701934e-08 2.259382e-08 -1.5821532e-08 -1589.099 0 Loop time of 2.73013 on 1 procs for 1245 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 = -1589.05901435 -1589.09903736 -1589.09903736 Force two-norm initial, final = 10.5882 4.91023e-11 Force max component initial, final = 9.68436 3.41687e-11 Final line search alpha, max atom move = 1 3.41687e-11 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0436 | 2.0436 | 2.0436 | 0.0 | 74.85 Neigh | 0.36933 | 0.36933 | 0.36933 | 0.0 | 13.53 Comm | 0.099549 | 0.099549 | 0.099549 | 0.0 | 3.65 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.01 Modify | 0.001312 | 0.001312 | 0.001312 | 0.0 | 0.05 Other | | 0.216 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 209 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 : 1743844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743844 -1588.53 -1588.53 2512.9888 -1425.9453 1774.9118 7189.9998 -1588.53 0 1743900 -1588.5587 -1588.5587 -94.80458 -225.92554 -130.93696 72.448757 -1588.5587 0 1744000 -1588.5597 -1588.5597 -35.62586 8.5673342 -108.57115 -6.873763 -1588.5597 0 1744100 -1588.5597 -1588.5597 2.6376914 0.047702674 -0.84777835 8.7131498 -1588.5597 0 1744200 -1588.5597 -1588.5597 1.2888533 1.3526364 1.589762 0.92416146 -1588.5597 0 1744300 -1588.5597 -1588.5597 -0.36369839 -0.31862802 -0.36996038 -0.40250676 -1588.5597 0 1744400 -1588.5597 -1588.5597 -0.069926249 -0.083841794 -0.14966316 0.023726205 -1588.5597 0 1744500 -1588.5597 -1588.5597 0.18551535 0.12249309 0.15839063 0.27566231 -1588.5597 0 1744600 -1588.5597 -1588.5597 0.00012917256 0.0010552677 0.0011716593 -0.0018394093 -1588.5597 0 1744700 -1588.5597 -1588.5597 0.00066308531 0.00029558379 0.0011100233 0.00058364881 -1588.5597 0 1744800 -1588.5597 -1588.5597 6.2430529e-07 8.0223812e-06 -9.8752169e-06 3.7257516e-06 -1588.5597 0 1744900 -1588.5597 -1588.5597 1.7549914e-08 8.2584522e-08 -4.092624e-08 1.099146e-08 -1588.5597 0 1744928 -1588.5597 -1588.5597 1.217219e-08 6.1554741e-08 1.9385785e-08 -4.4423956e-08 -1588.5597 0 Loop time of 3.00614 on 1 procs for 1084 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 = -1588.53004502 -1588.55970625 -1588.55970625 Force two-norm initial, final = 9.00275 1.97279e-10 Force max component initial, final = 8.2704 7.08272e-11 Final line search alpha, max atom move = 1 7.08272e-11 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1561 | 2.1561 | 2.1561 | 0.0 | 71.72 Neigh | 0.4994 | 0.4994 | 0.4994 | 0.0 | 16.61 Comm | 0.12075 | 0.12075 | 0.12075 | 0.0 | 4.02 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0011556 | 0.0011556 | 0.0011556 | 0.0 | 0.04 Other | | 0.2285 | | | 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: 59603 ave 59603 max 59603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59603 Ave neighs/atom = 513.819 Neighbor list builds = 189 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 : 1744928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744928 -1588.116 -1588.116 2034.0401 -996.01482 1365.8751 5732.2602 -1588.116 0 1745000 -1588.1342 -1588.1342 -29.201876 13.87641 -51.773683 -49.708356 -1588.1342 0 1745100 -1588.1347 -1588.1347 -12.830016 -31.502772 16.243996 -23.231273 -1588.1347 0 1745200 -1588.1347 -1588.1347 3.5907245 11.97896 -6.0709126 4.8641266 -1588.1347 0 1745300 -1588.1347 -1588.1347 -0.30473263 -0.5116279 -0.34555345 -0.05701655 -1588.1347 0 1745400 -1588.1347 -1588.1347 0.060251288 0.1092261 -0.01494903 0.086476794 -1588.1347 0 1745500 -1588.1347 -1588.1347 0.00084634543 -0.042798803 0.081326816 -0.035988977 -1588.1347 0 1745600 -1588.1347 -1588.1347 -0.014009924 -0.044844548 0.032551999 -0.029737222 -1588.1347 0 1745700 -1588.1347 -1588.1347 -0.0013604024 0.0065065028 -0.0063199439 -0.0042677661 -1588.1347 0 1745720 -1588.1347 -1588.1347 -2.3731501e-05 0.00089365847 0.00015100592 -0.0011158589 -1588.1347 0 Loop time of 1.9426 on 1 procs for 792 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 = -1588.11600476 -1588.13469486 -1588.13469486 Force two-norm initial, final = 7.13072 2.24275e-06 Force max component initial, final = 6.59527 1.28383e-06 Final line search alpha, max atom move = 1 1.28383e-06 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3832 | 1.3832 | 1.3832 | 0.0 | 71.20 Neigh | 0.28908 | 0.28908 | 0.28908 | 0.0 | 14.88 Comm | 0.094671 | 0.094671 | 0.094671 | 0.0 | 4.87 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.04 Other | | 0.1747 | | | 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: 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 = 181 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 : 1745720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745720 -1587.8287 -1587.8287 1387.2195 -729.20761 926.49249 3964.3737 -1587.8287 0 1745800 -1587.8376 -1587.8376 24.321111 82.411244 -59.984817 50.536906 -1587.8376 0 1745900 -1587.8378 -1587.8378 -15.378018 -4.0409483 -29.271539 -12.821568 -1587.8378 0 1746000 -1587.8378 -1587.8378 1.4124407 0.81175667 1.0932411 2.3323244 -1587.8378 0 1746100 -1587.8378 -1587.8378 -1.2837859 0.43385066 -2.5569747 -1.7282335 -1587.8378 0 1746200 -1587.8378 -1587.8378 0.11270618 0.14943441 0.061908957 0.12677517 -1587.8378 0 1746300 -1587.8378 -1587.8378 -0.0011615861 -0.08887053 0.013758085 0.071627687 -1587.8378 0 1746400 -1587.8378 -1587.8378 -0.0044887693 -0.0036483208 -0.006722589 -0.0030953979 -1587.8378 0 1746489 -1587.8378 -1587.8378 -5.1354913e-06 -6.027276e-05 5.6622751e-05 -1.1756465e-05 -1587.8378 0 Loop time of 2.37831 on 1 procs for 769 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 = -1587.82870931 -1587.83782649 -1587.83782649 Force two-norm initial, final = 4.93618 9.65047e-08 Force max component initial, final = 4.56217 6.93735e-08 Final line search alpha, max atom move = 1 6.93735e-08 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5388 | 1.5388 | 1.5388 | 0.0 | 64.70 Neigh | 0.44098 | 0.44098 | 0.44098 | 0.0 | 18.54 Comm | 0.117 | 0.117 | 0.117 | 0.0 | 4.92 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.04 Other | | 0.2805 | | | 11.80 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: 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 = 217 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 : 1746489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746489 -1587.6728 -1587.6728 738.45596 -414.06444 474.5176 2154.9147 -1587.6728 0 1746500 -1587.675 -1587.675 -200.48149 -362.15805 36.491291 -275.7777 -1587.675 0 1746600 -1587.6755 -1587.6755 37.001677 -15.25902 56.094002 70.170048 -1587.6755 0 1746700 -1587.6755 -1587.6755 0.84436419 -0.6517504 0.26981058 2.9150324 -1587.6755 0 1746800 -1587.6755 -1587.6755 -0.88514527 -1.6491359 -1.3100688 0.30376895 -1587.6755 0 1746900 -1587.6755 -1587.6755 0.087004863 0.69540597 -0.2447756 -0.18961578 -1587.6755 0 1747000 -1587.6755 -1587.6755 -0.014515822 -0.30920058 0.29370152 -0.028048405 -1587.6755 0 1747100 -1587.6755 -1587.6755 -0.48956199 -0.79341962 0.024256688 -0.69952304 -1587.6755 0 1747115 -1587.6755 -1587.6755 0.1149219 -0.34138264 0.32181861 0.36432972 -1587.6755 0 Loop time of 1.58153 on 1 procs for 626 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 = -1587.67280683 -1587.67554948 -1587.67554948 Force two-norm initial, final = 2.68013 0.000865338 Force max component initial, final = 2.48022 0.000419325 Final line search alpha, max atom move = 1 0.000419325 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0404 | 1.0404 | 1.0404 | 0.0 | 65.78 Neigh | 0.37149 | 0.37149 | 0.37149 | 0.0 | 23.49 Comm | 0.058581 | 0.058581 | 0.058581 | 0.0 | 3.70 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.04 Other | | 0.1101 | | | 6.96 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: 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 = 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 : 1747115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747115 -1587.6494 -1587.6494 123.74129 -64.558768 80.291806 355.49083 -1587.6494 0 1747200 -1587.6495 -1587.6495 3.3915448 12.34271 5.1939499 -7.3620253 -1587.6495 0 1747300 -1587.6495 -1587.6495 0.021029582 0.20219192 0.20966785 -0.34877102 -1587.6495 0 1747400 -1587.6495 -1587.6495 0.040620652 0.060649447 -0.039164887 0.1003774 -1587.6495 0 1747500 -1587.6495 -1587.6495 0.0082860216 0.019092942 -0.0014739831 0.007239106 -1587.6495 0 1747600 -1587.6495 -1587.6495 -1.2499276e-06 -1.1591029e-06 -1.2253986e-06 -1.3652812e-06 -1587.6495 0 1747700 -1587.6495 -1587.6495 1.4550619e-08 -2.376286e-09 5.676037e-08 -1.0732226e-08 -1587.6495 0 1747704 -1587.6495 -1587.6495 2.7706123e-09 -2.3385198e-09 8.8581602e-09 1.7921964e-09 -1587.6495 0 Loop time of 1.24541 on 1 procs for 589 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 = -1587.64940708 -1587.64948401 -1587.64948401 Force two-norm initial, final = 0.442344 3.3506e-11 Force max component initial, final = 0.409188 1.01963e-11 Final line search alpha, max atom move = 1 1.01963e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0245 | 1.0245 | 1.0245 | 0.0 | 82.26 Neigh | 0.049394 | 0.049394 | 0.049394 | 0.0 | 3.97 Comm | 0.045043 | 0.045043 | 0.045043 | 0.0 | 3.62 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.05 Other | | 0.1257 | | | 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: 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 = 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 : 1747704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747704 -1587.7587 -1587.7587 -511.64743 243.59832 -322.4386 -1456.102 -1587.7587 0 1747800 -1587.7599 -1587.7599 -7.0036654 21.055661 -8.3776709 -33.688986 -1587.7599 0 1747900 -1587.7599 -1587.7599 -0.50884405 -4.831837 -3.1289371 6.4342419 -1587.7599 0 1748000 -1587.7599 -1587.7599 -0.24351261 -0.3155491 -0.23019974 -0.18478898 -1587.7599 0 1748100 -1587.7599 -1587.7599 -0.26648385 -0.28856987 -0.26539045 -0.24549123 -1587.7599 0 1748200 -1587.7599 -1587.7599 0.00016012519 -1.5782035e-05 -0.00010331918 0.00059947679 -1587.7599 0 1748300 -1587.7599 -1587.7599 6.2989124e-06 2.7673307e-05 -2.6866768e-05 1.8090198e-05 -1587.7599 0 1748400 -1587.7599 -1587.7599 2.0825852e-08 2.5748481e-09 7.9796176e-08 -1.9893467e-08 -1587.7599 0 1748500 -1587.7599 -1587.7599 -3.5012946e-07 -4.8080227e-07 -2.061169e-07 -3.634692e-07 -1587.7599 0 1748526 -1587.7599 -1587.7599 -2.4818175e-08 -1.0027335e-07 -6.3772142e-09 3.2196042e-08 -1587.7599 0 Loop time of 2.83859 on 1 procs for 822 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 = -1587.75870871 -1587.75993417 -1587.75993417 Force two-norm initial, final = 1.79967 1.24605e-10 Force max component initial, final = 1.67607 1.15414e-10 Final line search alpha, max atom move = 1 1.15414e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1715 | 2.1715 | 2.1715 | 0.0 | 76.50 Neigh | 0.28934 | 0.28934 | 0.28934 | 0.0 | 10.19 Comm | 0.06482 | 0.06482 | 0.06482 | 0.0 | 2.28 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.03 Other | | 0.3118 | | | 10.98 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: 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 = 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 : 1748526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748526 -1588.0006 -1588.0006 -1012.3436 624.85675 -620.99281 -3040.8947 -1588.0006 0 1748600 -1588.0063 -1588.0063 47.753201 137.58982 -36.570318 42.240097 -1588.0063 0 1748700 -1588.0064 -1588.0064 -3.648738 2.3660457 7.2682409 -20.580501 -1588.0064 0 1748800 -1588.0064 -1588.0064 4.3689482 4.3875833 7.146793 1.5724683 -1588.0064 0 1748900 -1588.0064 -1588.0064 0.020686789 0.081681585 0.70951095 -0.72913217 -1588.0064 0 1749000 -1588.0064 -1588.0064 -0.0071287142 -0.030519563 -0.041822481 0.050955901 -1588.0064 0 1749100 -1588.0064 -1588.0064 0.0025921637 0.0024143179 0.0022638821 0.0030982912 -1588.0064 0 1749200 -1588.0064 -1588.0064 -0.001549727 -0.00042796111 -0.0014274164 -0.0027938034 -1588.0064 0 1749300 -1588.0064 -1588.0064 -1.4407988e-08 5.9097383e-08 -2.160617e-08 -8.0715177e-08 -1588.0064 0 1749400 -1588.0064 -1588.0064 1.0637257e-08 -4.6270981e-09 2.8820894e-09 3.3656779e-08 -1588.0064 0 1749418 -1588.0064 -1588.0064 -2.2815841e-10 5.4179104e-09 -9.4696927e-09 3.3673071e-09 -1588.0064 0 Loop time of 3.25677 on 1 procs for 892 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 = -1588.00058405 -1588.00642588 -1588.00642588 Force two-norm initial, final = 3.78242 2.08046e-11 Force max component initial, final = 3.50007 1.08985e-11 Final line search alpha, max atom move = 1 1.08985e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.495 | 2.495 | 2.495 | 0.0 | 76.61 Neigh | 0.38897 | 0.38897 | 0.38897 | 0.0 | 11.94 Comm | 0.11737 | 0.11737 | 0.11737 | 0.0 | 3.60 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.03 Other | | 0.2542 | | | 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: 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 = 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 : 1749418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749418 -1588.371 -1588.371 -1641.1118 856.55574 -1086.657 -4693.2343 -1588.371 0 1749500 -1588.3845 -1588.3845 23.770421 -20.915073 8.9105019 83.315835 -1588.3845 0 1749600 -1588.3848 -1588.3848 -6.3661533 -11.292924 0.38577022 -8.191306 -1588.3848 0 1749700 -1588.3848 -1588.3848 -1.6216773 -0.47844529 -6.4337932 2.0472067 -1588.3848 0 1749800 -1588.3848 -1588.3848 -0.1978107 -0.15529839 -0.17816015 -0.25997355 -1588.3848 0 1749900 -1588.3848 -1588.3848 0.012029883 -0.010044856 -0.11726733 0.16340183 -1588.3848 0 1750000 -1588.3848 -1588.3848 0.00062679881 0.0028344126 -0.0093813805 0.0084273643 -1588.3848 0 1750100 -1588.3848 -1588.3848 0.00014953649 -0.00012620026 0.00025449235 0.00032031738 -1588.3848 0 1750200 -1588.3848 -1588.3848 -1.9127579e-07 -1.0048171e-07 4.9397602e-07 -9.6732168e-07 -1588.3848 0 1750210 -1588.3848 -1588.3848 2.9589424e-08 8.6882996e-07 -1.2802243e-06 5.0016265e-07 -1588.3848 0 Loop time of 2.59121 on 1 procs for 792 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 = -1588.37103939 -1588.38483862 -1588.38483862 Force two-norm initial, final = 5.83773 1.8997e-09 Force max component initial, final = 5.4013 1.47314e-09 Final line search alpha, max atom move = 1 1.47314e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8107 | 1.8107 | 1.8107 | 0.0 | 69.88 Neigh | 0.52598 | 0.52598 | 0.52598 | 0.0 | 20.30 Comm | 0.072815 | 0.072815 | 0.072815 | 0.0 | 2.81 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.04 Other | | 0.1805 | | | 6.97 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: 59541 ave 59541 max 59541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59541 Ave neighs/atom = 513.284 Neighbor list builds = 216 Dangerous builds = 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 : 1750210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750210 -1588.8599 -1588.8599 -2114.5527 1157.0433 -1440.5235 -6060.1779 -1588.8599 0 1750300 -1588.8832 -1588.8832 -101.45748 -381.01121 -85.739794 162.37856 -1588.8832 0 1750400 -1588.8835 -1588.8835 -15.232076 1.501849 -39.442345 -7.7557318 -1588.8835 0 1750500 -1588.8835 -1588.8835 6.8065362 6.6687642 11.773487 1.9773575 -1588.8835 0 1750600 -1588.8835 -1588.8835 5.0786616 4.3636137 9.1044433 1.7679279 -1588.8835 0 1750700 -1588.8835 -1588.8835 -0.47529725 -0.17298126 -1.1418085 -0.11110197 -1588.8835 0 1750800 -1588.8835 -1588.8835 -0.020976982 -0.093698994 -0.045226104 0.075994152 -1588.8835 0 1750900 -1588.8835 -1588.8835 -0.00011966595 1.3486497e-05 -3.0077371e-06 -0.0003694766 -1588.8835 0 1750958 -1588.8835 -1588.8835 3.9173108e-06 4.5581747e-06 3.3731713e-06 3.8205864e-06 -1588.8835 0 Loop time of 1.72278 on 1 procs for 748 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 = -1588.85987231 -1588.88348857 -1588.88348857 Force two-norm initial, final = 7.56092 1.46473e-08 Force max component initial, final = 6.9732 5.24336e-09 Final line search alpha, max atom move = 1 5.24336e-09 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1607 | 1.1607 | 1.1607 | 0.0 | 67.37 Neigh | 0.35075 | 0.35075 | 0.35075 | 0.0 | 20.36 Comm | 0.059415 | 0.059415 | 0.059415 | 0.0 | 3.45 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.05 Other | | 0.1509 | | | 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: 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 = 224 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 : 1750958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750958 -1589.4482 -1589.4482 -2539.9061 1394.3618 -1826.2488 -7187.8312 -1589.4482 0 1751000 -1589.4803 -1589.4803 -392.22852 -1134.8805 15.772524 -57.577611 -1589.4803 0 1751100 -1589.4819 -1589.4819 15.522132 69.24452 -38.793471 16.115348 -1589.4819 0 1751200 -1589.4819 -1589.4819 -8.2538449 6.3367285 -23.999129 -7.0991339 -1589.4819 0 1751300 -1589.4819 -1589.4819 -2.9507752 9.1537972 -1.748215 -16.257908 -1589.4819 0 1751400 -1589.4819 -1589.4819 -0.76461795 1.7634618 -1.2458958 -2.8114199 -1589.4819 0 1751500 -1589.4819 -1589.4819 0.031576512 0.102691 -0.098824717 0.090863254 -1589.4819 0 1751513 -1589.4819 -1589.4819 -0.015496314 -0.032231895 -0.022324428 0.0080673794 -1589.4819 0 Loop time of 1.99435 on 1 procs for 555 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 = -1589.44824333 -1589.48190238 -1589.48190238 Force two-norm initial, final = 9.00166 8.10207e-05 Force max component initial, final = 8.26882 3.70657e-05 Final line search alpha, max atom move = 1 3.70657e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2716 | 1.2716 | 1.2716 | 0.0 | 63.76 Neigh | 0.42817 | 0.42817 | 0.42817 | 0.0 | 21.47 Comm | 0.10473 | 0.10473 | 0.10473 | 0.0 | 5.25 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.03 Other | | 0.1891 | | | 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: 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 = 252 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751513 -1590.1007 -1590.1007 -2750.2378 1730.2373 -2139.933 -7841.0177 -1590.1007 0 1751600 -1590.1405 -1590.1405 -22.683659 31.769835 -91.657437 -8.1633747 -1590.1405 0 1751700 -1590.141 -1590.141 41.835458 11.693024 35.440726 78.372624 -1590.141 0 1751800 -1590.141 -1590.141 -2.3661484 -0.30421889 -4.1312367 -2.6629895 -1590.141 0 1751900 -1590.141 -1590.141 0.14265442 -0.053980252 -0.31770961 0.79965313 -1590.141 0 1752000 -1590.141 -1590.141 -0.35761813 0.30245347 -0.29181161 -1.0834962 -1590.141 0 1752100 -1590.141 -1590.141 0.44494257 0.35720938 0.6249403 0.35267803 -1590.141 0 1752200 -1590.141 -1590.141 0.022711249 0.031082862 -0.041149249 0.078200134 -1590.141 0 1752300 -1590.141 -1590.141 2.973902e-05 -0.00082335255 0.00066037539 0.00025219422 -1590.141 0 1752400 -1590.141 -1590.141 2.5819176e-07 -2.7964186e-06 -1.4368226e-06 5.0078165e-06 -1590.141 0 1752464 -1590.141 -1590.141 -1.9950345e-07 -2.215998e-07 -7.0348976e-08 -3.0656158e-07 -1590.141 0 Loop time of 3.62258 on 1 procs for 951 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 = -1590.10066892 -1590.14103867 -1590.14103867 Force two-norm initial, final = 9.90395 4.63259e-10 Force max component initial, final = 9.01774 3.52587e-10 Final line search alpha, max atom move = 1 3.52587e-10 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6152 | 2.6152 | 2.6152 | 0.0 | 72.19 Neigh | 0.577 | 0.577 | 0.577 | 0.0 | 15.93 Comm | 0.11942 | 0.11942 | 0.11942 | 0.0 | 3.30 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0011249 | 0.0011249 | 0.0011249 | 0.0 | 0.03 Other | | 0.3096 | | | 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: 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 = 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 : 1752464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752464 -1590.7514 -1590.7514 -2638.3189 2049.2862 -2417.1783 -7547.0645 -1590.7514 0 1752500 -1590.7878 -1590.7878 114.60237 100.06775 46.748287 196.99106 -1590.7878 0 1752600 -1590.7903 -1590.7903 -154.29633 -208.48648 -142.30219 -112.10031 -1590.7903 0 1752700 -1590.7904 -1590.7904 31.496547 14.04503 52.920868 27.523743 -1590.7904 0 1752800 -1590.7904 -1590.7904 1.6365109 1.9713417 1.5022652 1.435926 -1590.7904 0 1752900 -1590.7904 -1590.7904 -0.27718086 -0.96599161 -0.75414465 0.88859369 -1590.7904 0 1753000 -1590.7904 -1590.7904 0.14888775 0.40735639 -0.048613125 0.087919994 -1590.7904 0 1753100 -1590.7904 -1590.7904 0.054660423 0.08020579 0.084044305 -0.00026882579 -1590.7904 0 1753200 -1590.7904 -1590.7904 0.00039786349 0.011095269 -0.0070623213 -0.0028393573 -1590.7904 0 1753300 -1590.7904 -1590.7904 -4.4430392e-07 -3.1790962e-05 2.8657083e-05 1.8009674e-06 -1590.7904 0 1753399 -1590.7904 -1590.7904 7.4493147e-09 -3.2518154e-08 -1.2987457e-08 6.7853556e-08 -1590.7904 0 Loop time of 3.63798 on 1 procs for 935 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 = -1590.75142621 -1590.79037661 -1590.79037661 Force two-norm initial, final = 9.75203 2.02017e-10 Force max component initial, final = 8.67712 7.80186e-11 Final line search alpha, max atom move = 1 7.80186e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.68 | 2.68 | 2.68 | 0.0 | 73.67 Neigh | 0.50191 | 0.50191 | 0.50191 | 0.0 | 13.80 Comm | 0.11839 | 0.11839 | 0.11839 | 0.0 | 3.25 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 0.03 Other | | 0.3363 | | | 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: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 218 Dangerous builds = 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 : 1753399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753399 -1591.2965 -1591.2965 -2111.2984 2332.21 -2566.9348 -6099.1703 -1591.2965 0 1753400 -1591.298 -1591.298 1239.381 2339.6805 727.67581 650.78673 -1591.298 0 1753500 -1591.3229 -1591.3229 24.003823 -44.716426 110.60565 6.1222482 -1591.3229 0 1753600 -1591.323 -1591.323 24.867097 45.601037 3.8946821 25.105573 -1591.323 0 1753700 -1591.323 -1591.323 -3.6595203 -1.8658546 -5.6970318 -3.4156745 -1591.323 0 1753800 -1591.323 -1591.323 -0.54558708 -0.37254959 -0.26105374 -1.0031579 -1591.323 0 1753900 -1591.323 -1591.323 -0.048575134 2.3252297 0.22917991 -2.700135 -1591.323 0 1754000 -1591.323 -1591.323 0.044168928 0.21673508 -0.045312203 -0.038916089 -1591.323 0 1754100 -1591.323 -1591.323 0.0095433515 -0.0058431503 0.032068679 0.0024045257 -1591.323 0 1754200 -1591.323 -1591.323 -6.105864e-05 0.00012397085 -0.00035216652 4.5019751e-05 -1591.323 0 1754248 -1591.323 -1591.323 -0.00012578941 -0.00033845485 0.00046683694 -0.00050575032 -1591.323 0 Loop time of 3.62538 on 1 procs for 849 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 = -1591.29649196 -1591.32297247 -1591.32297247 Force two-norm initial, final = 8.33805 1.03411e-06 Force max component initial, final = 7.01045 5.81352e-07 Final line search alpha, max atom move = 1 5.81352e-07 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6267 | 2.6267 | 2.6267 | 0.0 | 72.45 Neigh | 0.45948 | 0.45948 | 0.45948 | 0.0 | 12.67 Comm | 0.13963 | 0.13963 | 0.13963 | 0.0 | 3.85 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 0.03 Other | | 0.3982 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 204 Dangerous builds = 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 : 1754248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754248 -1591.5931 -1591.5931 -1077.7357 2544.9366 -2551.7762 -3226.3676 -1591.5931 0 1754300 -1591.6007 -1591.6007 -22.39925 -19.700812 -24.098011 -23.398927 -1591.6007 0 1754400 -1591.601 -1591.601 8.4510367 23.019133 12.572134 -10.238157 -1591.601 0 1754500 -1591.601 -1591.601 5.8975291 8.0172941 -1.6942171 11.36951 -1591.601 0 1754600 -1591.601 -1591.601 -0.12755298 -0.39446136 -0.11513809 0.12694051 -1591.601 0 1754700 -1591.601 -1591.601 -0.049457236 -0.18812792 -0.0094970457 0.049253258 -1591.601 0 1754800 -1591.601 -1591.601 0.11124647 0.10909763 0.16449342 0.06014835 -1591.601 0 1754900 -1591.601 -1591.601 0.011942037 0.0097997873 0.093857637 -0.067831315 -1591.601 0 1755000 -1591.601 -1591.601 -0.0002647668 -0.00049352162 -0.00076918326 0.00046840449 -1591.601 0 1755100 -1591.601 -1591.601 -7.4207858e-08 -4.900288e-07 1.2047989e-07 1.4692534e-07 -1591.601 0 1755172 -1591.601 -1591.601 -2.3116433e-08 -1.8705883e-08 3.2590509e-09 -5.3902467e-08 -1591.601 0 Loop time of 3.26409 on 1 procs for 924 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 = -1591.59308141 -1591.60098782 -1591.60098782 Force two-norm initial, final = 5.6753 2.46218e-10 Force max component initial, final = 3.70761 6.73563e-11 Final line search alpha, max atom move = 1 6.73563e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4921 | 2.4921 | 2.4921 | 0.0 | 76.35 Neigh | 0.38454 | 0.38454 | 0.38454 | 0.0 | 11.78 Comm | 0.10979 | 0.10979 | 0.10979 | 0.0 | 3.36 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 0.03 Other | | 0.2763 | | | 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: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 146 Dangerous builds = 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 : 1755172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755172 -1591.4977 -1591.4977 475.46333 2590.2672 -2297.6293 1133.7521 -1591.4977 0 1755200 -1591.4989 -1591.4989 -16.492986 -15.901156 -10.100725 -23.477076 -1591.4989 0 1755300 -1591.4989 -1591.4989 -0.73518752 -1.3875684 -1.1271673 0.30917309 -1591.4989 0 1755400 -1591.4989 -1591.4989 0.42743038 0.17966492 0.80641019 0.29621601 -1591.4989 0 1755500 -1591.4989 -1591.4989 0.18098961 0.031128451 0.67574938 -0.16390901 -1591.4989 0 1755600 -1591.4989 -1591.4989 -0.00088016694 0.0080451698 -0.014090891 0.0034052203 -1591.4989 0 1755700 -1591.4989 -1591.4989 -0.0011285584 -0.0017514695 -0.0012009918 -0.00043321382 -1591.4989 0 1755800 -1591.4989 -1591.4989 -5.0075186e-05 -1.6856868e-05 -9.1464285e-05 -4.1904406e-05 -1591.4989 0 1755878 -1591.4989 -1591.4989 -1.1112929e-07 -1.3405754e-07 -1.265248e-07 -7.2805544e-08 -1591.4989 0 Loop time of 1.80479 on 1 procs for 706 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 = -1591.49766103 -1591.49892651 -1591.49892651 Force two-norm initial, final = 4.20453 3.2407e-10 Force max component initial, final = 2.97631 1.54019e-10 Final line search alpha, max atom move = 1 1.54019e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3947 | 1.3947 | 1.3947 | 0.0 | 77.28 Neigh | 0.2225 | 0.2225 | 0.2225 | 0.0 | 12.33 Comm | 0.042465 | 0.042465 | 0.042465 | 0.0 | 2.35 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.04 Other | | 0.1442 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1755878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755878 -1590.9443 -1590.9443 2390.26 2401.5977 -1803.3336 6572.5158 -1590.9443 0 1755900 -1590.9676 -1590.9676 -217.83578 -498.51848 8.7296146 -163.71846 -1590.9676 0 1756000 -1590.9707 -1590.9707 106.02011 138.17775 72.951234 106.93134 -1590.9707 0 1756100 -1590.9708 -1590.9708 -2.3373126 -3.9866492 -2.1652456 -0.86004291 -1590.9708 0 1756200 -1590.9708 -1590.9708 0.52271353 5.4088279 -8.069493 4.2288057 -1590.9708 0 1756300 -1590.9708 -1590.9708 -0.055891477 0.49363564 -1.8142898 1.1529797 -1590.9708 0 1756400 -1590.9708 -1590.9708 -0.029865286 -0.070982565 0.07616391 -0.094777202 -1590.9708 0 1756500 -1590.9708 -1590.9708 -0.0034649528 -0.01738985 0.027258258 -0.020263266 -1590.9708 0 1756600 -1590.9708 -1590.9708 0.00037617427 0.0004763885 0.00036778164 0.00028435269 -1590.9708 0 1756700 -1590.9708 -1590.9708 8.7323487e-06 -6.0671307e-05 5.9230383e-05 2.763797e-05 -1590.9708 0 1756800 -1590.9708 -1590.9708 -9.1429161e-08 -1.0815312e-07 -1.812433e-07 1.510894e-08 -1590.9708 0 1756844 -1590.9708 -1590.9708 1.291491e-08 8.2481815e-09 5.0229435e-08 -1.9732888e-08 -1590.9708 0 Loop time of 2.33903 on 1 procs for 966 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 = -1590.94431719 -1590.97081427 -1590.97081427 Force two-norm initial, final = 8.60698 9.8887e-11 Force max component initial, final = 7.55239 5.77377e-11 Final line search alpha, max atom move = 1 5.77377e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7731 | 1.7731 | 1.7731 | 0.0 | 75.80 Neigh | 0.20879 | 0.20879 | 0.20879 | 0.0 | 8.93 Comm | 0.11322 | 0.11322 | 0.11322 | 0.0 | 4.84 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.01 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.05 Other | | 0.2426 | | | 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: 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 = 197 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 : 1756844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756844 -1590.0047 -1590.0047 4155.1735 1952.7626 -1194.4247 11707.183 -1590.0047 0 1756900 -1590.08 -1590.08 -84.965185 522.23769 -362.98892 -414.14432 -1590.08 0 1757000 -1590.0835 -1590.0835 -22.144933 8.299204 -37.613654 -37.12035 -1590.0835 0 1757100 -1590.0835 -1590.0835 -29.33017 -8.816472 -12.150999 -67.023039 -1590.0835 0 1757200 -1590.0835 -1590.0835 0.56144517 0.79836014 0.5409697 0.34500567 -1590.0835 0 1757300 -1590.0835 -1590.0835 -0.9420144 -1.2251939 -4.8209968 3.2201476 -1590.0835 0 1757400 -1590.0835 -1590.0835 -0.16228004 -0.051824545 -0.48913114 0.05411556 -1590.0835 0 1757500 -1590.0835 -1590.0835 0.22934709 -0.030113468 0.44874582 0.26940891 -1590.0835 0 1757600 -1590.0835 -1590.0835 -0.0049121919 -0.014922546 -0.013653755 0.013839725 -1590.0835 0 1757700 -1590.0835 -1590.0835 -0.0014513865 -0.00065996834 0.0015213494 -0.0052155405 -1590.0835 0 1757800 -1590.0835 -1590.0835 -0.00029155807 -0.001207363 -0.00069122766 0.0010239165 -1590.0835 0 1757900 -1590.0835 -1590.0835 -6.1642765e-07 7.1120263e-05 -5.9129203e-05 -1.3840343e-05 -1590.0835 0 1758000 -1590.0835 -1590.0835 -7.6690915e-07 -6.2850666e-07 -8.9483857e-07 -7.7738221e-07 -1590.0835 0 1758047 -1590.0835 -1590.0835 6.6563754e-08 7.3793624e-08 5.9449784e-08 6.6447853e-08 -1590.0835 0 Loop time of 4.02226 on 1 procs for 1203 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 = -1590.00468269 -1590.08353087 -1590.08353087 Force two-norm initial, final = 14.2842 1.45693e-10 Force max component initial, final = 13.4555 8.48486e-11 Final line search alpha, max atom move = 1 8.48486e-11 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8761 | 2.8761 | 2.8761 | 0.0 | 71.50 Neigh | 0.54394 | 0.54394 | 0.54394 | 0.0 | 13.52 Comm | 0.23527 | 0.23527 | 0.23527 | 0.0 | 5.85 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.01 Modify | 0.0012925 | 0.0012925 | 0.0012925 | 0.0 | 0.03 Other | | 0.3654 | | | 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 228 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758047 -1588.849 -1588.849 5363.077 1286.1018 -648.38035 15451.51 -1588.849 0 1758100 -1588.9736 -1588.9736 -399.35285 -559.72237 -581.88712 -56.449052 -1588.9736 0 1758200 -1588.9776 -1588.9776 15.187998 -34.818144 27.913217 52.468922 -1588.9776 0 1758300 -1588.9777 -1588.9777 0.51432344 1.2623726 2.8300938 -2.5494961 -1588.9777 0 1758400 -1588.9777 -1588.9777 1.7812032 2.3929087 0.45300646 2.4976944 -1588.9777 0 1758500 -1588.9777 -1588.9777 1.0672315 1.0880979 1.9602864 0.15331017 -1588.9777 0 1758600 -1588.9777 -1588.9777 0.040599344 0.07713851 -0.049263036 0.093922558 -1588.9777 0 1758653 -1588.9777 -1588.9777 0.037689183 0.056923047 -0.00090810886 0.05705261 -1588.9777 0 Loop time of 2.28828 on 1 procs for 606 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 = -1588.84904498 -1588.97769104 -1588.97769104 Force two-norm initial, final = 18.5839 9.33776e-05 Force max component initial, final = 17.7658 6.55915e-05 Final line search alpha, max atom move = 1 6.55915e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4837 | 1.4837 | 1.4837 | 0.0 | 64.84 Neigh | 0.51499 | 0.51499 | 0.51499 | 0.0 | 22.51 Comm | 0.090272 | 0.090272 | 0.090272 | 0.0 | 3.94 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.03 Other | | 0.1985 | | | 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: 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 = 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 : 1758653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758653 -1587.6413 -1587.6413 5717.1504 460.42007 -314.65873 17005.69 -1587.6413 0 1758700 -1587.7872 -1587.7872 -407.88078 -956.25167 -10.591206 -256.79947 -1587.7872 0 1758800 -1587.7939 -1587.7939 -273.25117 -204.03459 -236.49463 -379.22429 -1587.7939 0 1758900 -1587.794 -1587.794 54.5906 53.366666 24.389366 86.015768 -1587.794 0 1759000 -1587.794 -1587.794 -0.15574344 -0.77164747 -0.74148866 1.0459058 -1587.794 0 1759100 -1587.794 -1587.794 0.2613475 1.2692881 0.54824775 -1.0334933 -1587.794 0 1759200 -1587.794 -1587.794 -0.032319432 0.27543752 0.58637478 -0.9587706 -1587.794 0 1759300 -1587.794 -1587.794 -0.54812947 -1.5363158 0.25860529 -0.36667794 -1587.794 0 1759400 -1587.794 -1587.794 -0.0012758401 -0.026992842 -0.0025053446 0.025670667 -1587.794 0 1759460 -1587.794 -1587.794 -0.011077402 -0.015910177 -0.0080703403 -0.0092516873 -1587.794 0 Loop time of 2.92625 on 1 procs for 807 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 = -1587.64131343 -1587.79399811 -1587.79399811 Force two-norm initial, final = 20.3846 2.71081e-05 Force max component initial, final = 19.5624 1.83146e-05 Final line search alpha, max atom move = 1 1.83146e-05 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0461 | 2.0461 | 2.0461 | 0.0 | 69.92 Neigh | 0.5001 | 0.5001 | 0.5001 | 0.0 | 17.09 Comm | 0.097872 | 0.097872 | 0.097872 | 0.0 | 3.34 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.03 Other | | 0.2811 | | | 9.61 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 259 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 : 1759460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759460 -1586.4882 -1586.4882 5664.6237 -99.346144 -43.213499 17136.431 -1586.4882 0 1759500 -1586.6322 -1586.6322 -33.9766 -1411.2858 870.57853 438.7775 -1586.6322 0 1759600 -1586.6388 -1586.6388 -276.83658 -380.52116 -211.54799 -238.4406 -1586.6388 0 1759700 -1586.6392 -1586.6392 14.881907 13.040209 17.686352 13.919162 -1586.6392 0 1759800 -1586.6392 -1586.6392 1.8988977 0.57981457 2.0626669 3.0542118 -1586.6392 0 1759900 -1586.6392 -1586.6392 -0.032769242 -0.41490634 -0.98436666 1.3009653 -1586.6392 0 1760000 -1586.6392 -1586.6392 0.32093252 0.25482689 0.24639199 0.46157866 -1586.6392 0 1760100 -1586.6392 -1586.6392 0.064070009 -0.13205313 0.27750519 0.046757967 -1586.6392 0 1760151 -1586.6392 -1586.6392 -0.055934351 -0.16834919 -0.15607294 0.15661908 -1586.6392 0 Loop time of 2.51999 on 1 procs for 691 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 = -1586.48819717 -1586.63924984 -1586.63924984 Force two-norm initial, final = 20.5179 0.00033842 Force max component initial, final = 19.7239 0.000193901 Final line search alpha, max atom move = 1 0.000193901 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7564 | 1.7564 | 1.7564 | 0.0 | 69.70 Neigh | 0.5051 | 0.5051 | 0.5051 | 0.0 | 20.04 Comm | 0.094925 | 0.094925 | 0.094925 | 0.0 | 3.77 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.03 Other | | 0.1626 | | | 6.45 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: 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 = 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 : 1760151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760151 -1585.4395 -1585.4395 5341.8264 -384.86561 134.99385 16275.351 -1585.4395 0 1760200 -1585.5686 -1585.5686 214.4588 -301.24666 453.60155 491.02152 -1585.5686 0 1760300 -1585.5736 -1585.5736 -4.9100564 70.079823 -17.7227 -67.087292 -1585.5736 0 1760400 -1585.5739 -1585.5739 3.1839484 7.095527 18.913704 -16.457385 -1585.5739 0 1760500 -1585.5739 -1585.5739 -24.339071 20.034447 -88.975006 -4.0766534 -1585.5739 0 1760600 -1585.5739 -1585.5739 -1.5612747 -2.2122547 -1.7404706 -0.73109867 -1585.5739 0 1760700 -1585.5739 -1585.5739 -0.38987045 -0.6671292 0.43778709 -0.94026925 -1585.5739 0 1760800 -1585.5739 -1585.5739 0.21725977 0.32963068 0.044813644 0.27733498 -1585.5739 0 1760900 -1585.5739 -1585.5739 0.0018037763 0.0096503444 0.020290905 -0.024529921 -1585.5739 0 1761000 -1585.5739 -1585.5739 0.003198692 0.006701183 -0.0028513662 0.005746259 -1585.5739 0 1761076 -1585.5739 -1585.5739 0.00019975707 -2.2604414e-05 0.00017359618 0.00044827944 -1585.5739 0 Loop time of 3.28026 on 1 procs for 925 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 = -1585.43952137 -1585.5738752 -1585.5738752 Force two-norm initial, final = 19.4748 2.79609e-06 Force max component initial, final = 18.7433 5.84356e-07 Final line search alpha, max atom move = 1 5.84356e-07 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3396 | 2.3396 | 2.3396 | 0.0 | 71.33 Neigh | 0.57462 | 0.57462 | 0.57462 | 0.0 | 17.52 Comm | 0.10807 | 0.10807 | 0.10807 | 0.0 | 3.29 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.03 Other | | 0.2567 | | | 7.82 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: 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 = 262 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 : 1761076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761076 -1584.5199 -1584.5199 4798.8484 -604.32892 195.31312 14805.561 -1584.5199 0 1761100 -1584.6172 -1584.6172 -592.86112 545.4236 -1822.6491 -501.35789 -1584.6172 0 1761200 -1584.6294 -1584.6294 -57.957301 -8.9204673 53.453417 -218.40485 -1584.6294 0 1761300 -1584.6295 -1584.6295 -52.115152 -120.84479 -21.71558 -13.785083 -1584.6295 0 1761400 -1584.6295 -1584.6295 -4.4515017 -7.7297709 -8.5589291 2.9341948 -1584.6295 0 1761500 -1584.6295 -1584.6295 0.42114924 0.22406772 0.39080695 0.64857306 -1584.6295 0 1761600 -1584.6295 -1584.6295 0.0090280708 0.018385899 0.011901859 -0.0032035453 -1584.6295 0 1761700 -1584.6295 -1584.6295 0.0036591599 0.0092740253 0.003202076 -0.0014986217 -1584.6295 0 1761800 -1584.6295 -1584.6295 3.5553867e-06 0.00010195308 0.00012726939 -0.00021855631 -1584.6295 0 1761900 -1584.6295 -1584.6295 9.6968634e-08 -1.0024002e-07 -6.1041298e-08 4.5218722e-07 -1584.6295 0 1761926 -1584.6295 -1584.6295 7.576812e-09 -5.9408983e-09 2.1991082e-08 6.6802524e-09 -1584.6295 0 Loop time of 2.93117 on 1 procs for 850 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 = -1584.51993266 -1584.62949407 -1584.62949407 Force two-norm initial, final = 17.7082 6.78902e-11 Force max component initial, final = 17.0601 2.53517e-11 Final line search alpha, max atom move = 1 2.53517e-11 Iterations, force evaluations = 850 1700 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 | 0.43978 | 0.43978 | 0.43978 | 0.0 | 15.00 Comm | 0.056425 | 0.056425 | 0.056425 | 0.0 | 1.92 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.03 Other | | 0.2864 | | | 9.77 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: 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 = 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 : 1761926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761926 -1583.7354 -1583.7354 4077.1784 -739.75803 180.0395 12791.254 -1583.7354 0 1762000 -1583.8166 -1583.8166 -424.63792 -1024.4735 27.183191 -276.62349 -1583.8166 0 1762100 -1583.8183 -1583.8183 71.073274 187.17108 -43.380238 69.428978 -1583.8183 0 1762200 -1583.8184 -1583.8184 4.7557739 55.548014 -16.927128 -24.353564 -1583.8184 0 1762300 -1583.8184 -1583.8184 3.870254 -8.9382335 10.494302 10.054693 -1583.8184 0 1762400 -1583.8184 -1583.8184 0.36256455 -0.28233392 -1.3955468 2.7655744 -1583.8184 0 1762500 -1583.8184 -1583.8184 -0.22067982 -0.2352789 -0.13192531 -0.29483524 -1583.8184 0 1762600 -1583.8184 -1583.8184 -0.10835743 0.24144365 -0.34600166 -0.22051428 -1583.8184 0 1762657 -1583.8184 -1583.8184 -0.0013471429 0.01240305 0.014402771 -0.030847249 -1583.8184 0 Loop time of 2.57333 on 1 procs for 731 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 = -1583.73538613 -1583.81844396 -1583.81844396 Force two-norm initial, final = 15.3127 4.48435e-05 Force max component initial, final = 14.7468 3.55629e-05 Final line search alpha, max atom move = 1 3.55629e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8888 | 1.8888 | 1.8888 | 0.0 | 73.40 Neigh | 0.4103 | 0.4103 | 0.4103 | 0.0 | 15.94 Comm | 0.062446 | 0.062446 | 0.062446 | 0.0 | 2.43 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.03 Other | | 0.2108 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 208 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762657 -1583.0814 -1583.0814 3389.5289 -783.85925 180.06481 10772.381 -1583.0814 0 1762700 -1583.1375 -1583.1375 -682.23427 -447.24982 -1436.3716 -163.08138 -1583.1375 0 1762800 -1583.1408 -1583.1408 104.5441 177.01691 128.71799 7.8973869 -1583.1408 0 1762900 -1583.1408 -1583.1408 -4.3821063 -6.925093 -2.7561775 -3.4650484 -1583.1408 0 1763000 -1583.1408 -1583.1408 -9.2863142 -12.31226 1.0141161 -16.560798 -1583.1408 0 1763100 -1583.1408 -1583.1408 2.9001852 2.4137372 5.3338854 0.9529329 -1583.1408 0 1763200 -1583.1408 -1583.1408 1.1079342 0.99997497 1.4015083 0.92231949 -1583.1408 0 1763300 -1583.1408 -1583.1408 0.2282252 0.78494157 -0.17307182 0.072805847 -1583.1408 0 1763400 -1583.1408 -1583.1408 0.029297694 0.065097382 -0.0068891161 0.029684816 -1583.1408 0 1763500 -1583.1408 -1583.1408 0.0047946496 0.012796856 0.031282083 -0.02969499 -1583.1408 0 1763600 -1583.1408 -1583.1408 0.00016569574 4.0162393e-05 0.00018133653 0.00027558829 -1583.1408 0 1763700 -1583.1408 -1583.1408 2.5607709e-06 -1.8188079e-06 1.6948045e-05 -7.4469247e-06 -1583.1408 0 1763785 -1583.1408 -1583.1408 -3.1292512e-09 -2.1602174e-08 -2.6242495e-08 3.8456915e-08 -1583.1408 0 Loop time of 3.89562 on 1 procs for 1128 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 = -1583.08139782 -1583.14078872 -1583.14078872 Force two-norm initial, final = 12.9046 1.76744e-10 Force max component initial, final = 12.425 4.43565e-11 Final line search alpha, max atom move = 1 4.43565e-11 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8704 | 2.8704 | 2.8704 | 0.0 | 73.68 Neigh | 0.57041 | 0.57041 | 0.57041 | 0.0 | 14.64 Comm | 0.11797 | 0.11797 | 0.11797 | 0.0 | 3.03 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.01 Modify | 0.0012326 | 0.0012326 | 0.0012326 | 0.0 | 0.03 Other | | 0.3354 | | | 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: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 232 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 : 1763785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763785 -1582.5525 -1582.5525 2752.0431 -685.40167 169.2844 8772.2467 -1582.5525 0 1763800 -1582.5853 -1582.5853 -1087.9291 2634.0569 -3528.0969 -2369.7473 -1582.5853 0 1763900 -1582.592 -1582.592 57.717361 27.51053 76.08371 69.557845 -1582.592 0 1764000 -1582.5922 -1582.5922 5.8106679 10.164286 9.2266947 -1.9589766 -1582.5922 0 1764100 -1582.5923 -1582.5923 -0.44387164 -0.2074823 -0.65798321 -0.46614941 -1582.5923 0 1764200 -1582.5923 -1582.5923 0.098425724 -0.35763112 0.71057821 -0.057669922 -1582.5923 0 1764298 -1582.5923 -1582.5923 -0.1169687 -0.11398987 -0.32798672 0.091070496 -1582.5923 0 Loop time of 1.84011 on 1 procs for 513 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 = -1582.55248813 -1582.59225143 -1582.59225143 Force two-norm initial, final = 10.5094 0.000450626 Force max component initial, final = 10.122 0.000378565 Final line search alpha, max atom move = 1 0.000378565 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2737 | 1.2737 | 1.2737 | 0.0 | 69.22 Neigh | 0.37031 | 0.37031 | 0.37031 | 0.0 | 20.12 Comm | 0.064314 | 0.064314 | 0.064314 | 0.0 | 3.50 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.03 Other | | 0.131 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 1764298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764298 -1582.1443 -1582.1443 2038.4224 -689.54 95.117486 6709.6898 -1582.1443 0 1764300 -1582.1459 -1582.1459 201.36528 829.89988 732.39764 -958.20167 -1582.1459 0 1764400 -1582.168 -1582.168 -42.990099 -54.530472 -71.99733 -2.4424943 -1582.168 0 1764500 -1582.1681 -1582.1681 -13.940108 13.789478 -41.11094 -14.49886 -1582.1681 0 1764600 -1582.1682 -1582.1682 -7.281118 -3.1902693 1.1977017 -19.850786 -1582.1682 0 1764700 -1582.1682 -1582.1682 -0.015835234 0.65636758 0.32707203 -1.0309453 -1582.1682 0 1764800 -1582.1682 -1582.1682 0.23502624 -0.10386764 0.5514646 0.25748178 -1582.1682 0 1764900 -1582.1682 -1582.1682 0.03820731 0.046785785 0.026194492 0.041641651 -1582.1682 0 1765000 -1582.1682 -1582.1682 0.066639596 0.12213423 0.0087670971 0.069017457 -1582.1682 0 1765052 -1582.1682 -1582.1682 -0.002453319 -0.0093192732 -0.01961604 0.021575356 -1582.1682 0 Loop time of 2.13131 on 1 procs for 754 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 = -1582.14425373 -1582.16815255 -1582.16815255 Force two-norm initial, final = 8.05812 4.04e-05 Force max component initial, final = 7.74464 2.49033e-05 Final line search alpha, max atom move = 1 2.49033e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5729 | 1.5729 | 1.5729 | 0.0 | 73.80 Neigh | 0.25877 | 0.25877 | 0.25877 | 0.0 | 12.14 Comm | 0.084142 | 0.084142 | 0.084142 | 0.0 | 3.95 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.04 Other | | 0.2144 | | | 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: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 222 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765052 -1581.8509 -1581.8509 1522.6626 -409.44789 102.85054 4874.5852 -1581.8509 0 1765100 -1581.8629 -1581.8629 72.15344 63.576548 64.420306 88.463467 -1581.8629 0 1765200 -1581.8635 -1581.8635 -0.042744526 -22.398166 -8.4528101 30.722742 -1581.8635 0 1765300 -1581.8635 -1581.8635 -1.4991599 -15.305462 9.5792753 1.2287067 -1581.8635 0 1765400 -1581.8635 -1581.8635 2.4281813 -1.1269894 10.639859 -2.2283255 -1581.8635 0 1765500 -1581.8635 -1581.8635 -0.0065306525 -0.0047445638 -0.0071906527 -0.0076567411 -1581.8635 0 1765600 -1581.8635 -1581.8635 7.6148251e-06 1.5601604e-05 2.3402339e-05 -1.6159468e-05 -1581.8635 0 1765700 -1581.8635 -1581.8635 1.234145e-06 8.4577031e-07 1.023518e-06 1.8331466e-06 -1581.8635 0 1765763 -1581.8635 -1581.8635 4.0342755e-11 -9.1283981e-09 -1.467242e-08 2.3921846e-08 -1581.8635 0 Loop time of 1.85478 on 1 procs for 711 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 = -1581.85088491 -1581.86351027 -1581.86351027 Force two-norm initial, final = 5.84073 5.03643e-11 Force max component initial, final = 5.6279 2.76188e-11 Final line search alpha, max atom move = 1 2.76188e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2735 | 1.2735 | 1.2735 | 0.0 | 68.66 Neigh | 0.30488 | 0.30488 | 0.30488 | 0.0 | 16.44 Comm | 0.08006 | 0.08006 | 0.08006 | 0.0 | 4.32 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.05 Other | | 0.1953 | | | 10.53 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 159 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765763 -1581.6686 -1581.6686 933.4502 -303.98123 87.489578 3016.8423 -1581.6686 0 1765800 -1581.6731 -1581.6731 109.89674 99.629896 166.34417 63.716147 -1581.6731 0 1765900 -1581.6735 -1581.6735 -23.454956 -21.097414 -89.423808 40.156354 -1581.6735 0 1766000 -1581.6735 -1581.6735 -7.8439279 -6.2938085 2.4225747 -19.66055 -1581.6735 0 1766100 -1581.6735 -1581.6735 -1.774217 -3.1373365 -2.4535299 0.2682155 -1581.6735 0 1766200 -1581.6735 -1581.6735 0.049037086 0.021355809 0.068201299 0.057554151 -1581.6735 0 1766300 -1581.6735 -1581.6735 0.0064579875 0.013519439 0.00076022214 0.0050943011 -1581.6735 0 1766400 -1581.6735 -1581.6735 1.3079011e-05 3.0051851e-05 -1.129553e-05 2.0480711e-05 -1581.6735 0 1766500 -1581.6735 -1581.6735 2.0437976e-08 -3.1770938e-06 -1.3110171e-06 4.5494248e-06 -1581.6735 0 1766555 -1581.6735 -1581.6735 2.3309719e-09 3.180697e-08 7.6038478e-09 -3.2417902e-08 -1581.6735 0 Loop time of 1.74226 on 1 procs for 792 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 = -1581.66857793 -1581.67349138 -1581.67349138 Force two-norm initial, final = 3.62022 2.13316e-10 Force max component initial, final = 3.48373 4.21959e-11 Final line search alpha, max atom move = 1 4.21959e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2941 | 1.2941 | 1.2941 | 0.0 | 74.28 Neigh | 0.19493 | 0.19493 | 0.19493 | 0.0 | 11.19 Comm | 0.10659 | 0.10659 | 0.10659 | 0.0 | 6.12 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.05 Other | | 0.1456 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 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 : 1766555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766555 -1581.5952 -1581.5952 366.02833 -95.554567 6.9950285 1186.6445 -1581.5952 0 1766600 -1581.5959 -1581.5959 99.401833 9.4436022 130.57007 158.19183 -1581.5959 0 1766700 -1581.596 -1581.596 24.032196 14.722799 48.938977 8.434812 -1581.596 0 1766800 -1581.596 -1581.596 -0.91267134 -0.49382223 -0.52978074 -1.714411 -1581.596 0 1766900 -1581.596 -1581.596 -0.18713449 -0.37868434 -0.47678573 0.29406661 -1581.596 0 1767000 -1581.596 -1581.596 -0.098574642 -0.12151371 -0.49490112 0.32069091 -1581.596 0 1767100 -1581.596 -1581.596 0.10956347 0.19113758 0.0353094 0.10224342 -1581.596 0 1767200 -1581.596 -1581.596 0.062321302 0.092110242 -0.021692482 0.11654615 -1581.596 0 1767239 -1581.596 -1581.596 -0.0079894293 0.011992638 -0.023528261 -0.012432665 -1581.596 0 Loop time of 1.68252 on 1 procs for 684 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 = -1581.59517445 -1581.59598296 -1581.59598296 Force two-norm initial, final = 1.42348 4.51331e-05 Force max component initial, final = 1.37045 2.7174e-05 Final line search alpha, max atom move = 1 2.7174e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2223 | 1.2223 | 1.2223 | 0.0 | 72.64 Neigh | 0.14986 | 0.14986 | 0.14986 | 0.0 | 8.91 Comm | 0.077583 | 0.077583 | 0.077583 | 0.0 | 4.61 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.04 Other | | 0.2319 | | | 13.78 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 1767239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767239 -1581.6302 -1581.6302 -106.43035 134.30561 17.889882 -471.48653 -1581.6302 0 1767300 -1581.6303 -1581.6303 3.5470643 3.7888332 3.0114367 3.8409231 -1581.6303 0 1767400 -1581.6303 -1581.6303 0.65497717 0.40879297 0.33139569 1.2247429 -1581.6303 0 1767500 -1581.6303 -1581.6303 -0.22979305 -0.27753976 -0.11992035 -0.29191903 -1581.6303 0 1767600 -1581.6303 -1581.6303 -3.5085563e-05 -0.00019097229 -0.00021664044 0.00030235604 -1581.6303 0 1767700 -1581.6303 -1581.6303 4.0662769e-06 3.8775126e-06 3.1850324e-06 5.1362855e-06 -1581.6303 0 1767800 -1581.6303 -1581.6303 -4.0434091e-09 9.6011809e-08 1.4200258e-07 -2.5014462e-07 -1581.6303 0 1767900 -1581.6303 -1581.6303 8.3395486e-08 1.6899243e-07 5.7146446e-08 2.4047579e-08 -1581.6303 0 1767931 -1581.6303 -1581.6303 -1.5733188e-09 6.0370988e-08 -2.2395506e-08 -4.2695439e-08 -1581.6303 0 Loop time of 1.39341 on 1 procs for 692 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 = -1581.63020197 -1581.6303409 -1581.6303409 Force two-norm initial, final = 0.586971 9.89968e-11 Force max component initial, final = 0.544546 6.97243e-11 Final line search alpha, max atom move = 1 6.97243e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1857 | 1.1857 | 1.1857 | 0.0 | 85.09 Neigh | 0.051051 | 0.051051 | 0.051051 | 0.0 | 3.66 Comm | 0.038554 | 0.038554 | 0.038554 | 0.0 | 2.77 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.05 Other | | 0.1172 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767931 -1581.7732 -1581.7732 -698.11557 172.89597 -46.58345 -2220.6592 -1581.7732 0 1768000 -1581.7759 -1581.7759 -60.601325 62.692049 -95.102324 -149.3937 -1581.7759 0 1768100 -1581.776 -1581.776 -1.1179538 -2.2001774 -1.0597704 -0.093913629 -1581.776 0 1768200 -1581.776 -1581.776 -4.3153387 -4.5308768 -5.578128 -2.8370114 -1581.776 0 1768300 -1581.776 -1581.776 0.14183374 -0.050574521 0.048690972 0.42738478 -1581.776 0 1768400 -1581.776 -1581.776 -0.035901293 -0.030784011 0.077377613 -0.15429748 -1581.776 0 1768500 -1581.776 -1581.776 -0.0029580293 -0.030510254 -0.010071432 0.031707598 -1581.776 0 1768600 -1581.776 -1581.776 0.03612571 0.031176605 0.046727975 0.03047255 -1581.776 0 1768669 -1581.776 -1581.776 0.00038926079 -7.1286188e-05 -0.00011334853 0.0013524171 -1581.776 0 Loop time of 2.17361 on 1 procs for 738 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 = -1581.7731535 -1581.77595987 -1581.77595987 Force two-norm initial, final = 2.65895 3.33414e-06 Force max component initial, final = 2.56472 1.56195e-06 Final line search alpha, max atom move = 1 1.56195e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5173 | 1.5173 | 1.5173 | 0.0 | 69.80 Neigh | 0.28562 | 0.28562 | 0.28562 | 0.0 | 13.14 Comm | 0.12664 | 0.12664 | 0.12664 | 0.0 | 5.83 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.04 Other | | 0.2431 | | | 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: 59424 ave 59424 max 59424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59424 Ave neighs/atom = 512.276 Neighbor list builds = 126 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1768669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768669 -1582.0261 -1582.0261 -1181.6446 396.8848 -80.08328 -3861.7354 -1582.0261 0 1768700 -1582.0342 -1582.0342 5.7909835 -163.19281 73.79904 106.76672 -1582.0342 0 1768800 -1582.0348 -1582.0348 -45.720926 9.5433478 -21.444108 -125.26202 -1582.0348 0 1768900 -1582.0348 -1582.0348 12.336559 -14.833392 14.240954 37.602115 -1582.0348 0 1769000 -1582.0348 -1582.0348 -6.2654837 -1.6420585 -12.415266 -4.7391268 -1582.0348 0 1769100 -1582.0348 -1582.0348 -0.64498955 0.017754222 -1.0300905 -0.9226324 -1582.0348 0 1769200 -1582.0348 -1582.0348 -0.075453364 -0.029770422 -0.35856715 0.16197748 -1582.0348 0 1769300 -1582.0348 -1582.0348 0.37393673 0.71143009 0.19782976 0.21255036 -1582.0348 0 1769400 -1582.0348 -1582.0348 -0.25916416 -0.18481661 -0.27002723 -0.32264863 -1582.0348 0 1769500 -1582.0348 -1582.0348 -0.034417117 0.083940491 -0.036829809 -0.15036203 -1582.0348 0 1769600 -1582.0348 -1582.0348 -0.0031948523 0.00059461686 -0.0036814018 -0.0064977718 -1582.0348 0 1769636 -1582.0348 -1582.0348 -0.00023183845 -0.0001669403 -0.00074151434 0.00021293929 -1582.0348 0 Loop time of 2.56829 on 1 procs for 967 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 = -1582.02613138 -1582.03482587 -1582.03482587 Force two-norm initial, final = 4.63485 9.61696e-07 Force max component initial, final = 4.45965 8.562e-07 Final line search alpha, max atom move = 1 8.562e-07 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.86 | 1.86 | 1.86 | 0.0 | 72.42 Neigh | 0.37318 | 0.37318 | 0.37318 | 0.0 | 14.53 Comm | 0.070142 | 0.070142 | 0.070142 | 0.0 | 2.73 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.01 Modify | 0.0011749 | 0.0011749 | 0.0011749 | 0.0 | 0.05 Other | | 0.2635 | | | 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: 59424 ave 59424 max 59424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59424 Ave neighs/atom = 512.276 Neighbor list builds = 224 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769636 -1582.393 -1582.393 -1728.7027 435.25682 -113.40544 -5507.9596 -1582.393 0 1769700 -1582.4105 -1582.4105 67.967117 116.34394 -38.321861 125.87927 -1582.4105 0 1769800 -1582.4109 -1582.4109 -15.111537 14.130886 -60.918596 1.4530982 -1582.4109 0 1769900 -1582.4109 -1582.4109 3.7446969 5.0986501 2.9688892 3.1665514 -1582.4109 0 1770000 -1582.4109 -1582.4109 -12.156122 -9.8550654 -10.87581 -15.737491 -1582.4109 0 1770100 -1582.4109 -1582.4109 -0.15188513 -0.069797896 -0.2114892 -0.1743683 -1582.4109 0 1770200 -1582.4109 -1582.4109 -0.027969752 0.017590404 -0.054838731 -0.046660928 -1582.4109 0 1770300 -1582.4109 -1582.4109 0.003400851 0.0018889048 0.0030693805 0.0052442678 -1582.4109 0 1770400 -1582.4109 -1582.4109 -0.0012053115 -0.00053102492 -0.0019291772 -0.0011557325 -1582.4109 0 1770431 -1582.4109 -1582.4109 1.4650765e-06 1.6106375e-07 -6.8665597e-07 4.9208218e-06 -1582.4109 0 Loop time of 2.05052 on 1 procs for 795 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 = -1582.39295471 -1582.4109398 -1582.4109398 Force two-norm initial, final = 6.59681 5.9206e-09 Force max component initial, final = 6.35974 5.68177e-09 Final line search alpha, max atom move = 1 5.68177e-09 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4588 | 1.4588 | 1.4588 | 0.0 | 71.14 Neigh | 0.38992 | 0.38992 | 0.38992 | 0.0 | 19.02 Comm | 0.060923 | 0.060923 | 0.060923 | 0.0 | 2.97 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.04 Other | | 0.1398 | | | 6.82 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: 59416 ave 59416 max 59416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59416 Ave neighs/atom = 512.207 Neighbor list builds = 222 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1770431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770431 -1582.878 -1582.878 -2251.4175 537.51171 -172.36342 -7119.4007 -1582.878 0 1770500 -1582.9078 -1582.9078 273.97853 686.49362 225.94289 -90.500916 -1582.9078 0 1770600 -1582.9086 -1582.9086 -16.650413 20.197681 -12.830109 -57.318812 -1582.9086 0 1770700 -1582.9086 -1582.9086 -9.3661455 -18.045941 -4.132369 -5.920126 -1582.9086 0 1770800 -1582.9087 -1582.9087 0.45350929 0.72801234 -4.4048631 5.0373786 -1582.9087 0 1770900 -1582.9087 -1582.9087 -0.53068041 -1.6601325 1.0532376 -0.98514637 -1582.9087 0 1771000 -1582.9087 -1582.9087 -0.030539876 -0.16427047 1.3597475 -1.2870966 -1582.9087 0 1771100 -1582.9087 -1582.9087 0.24056169 -0.20272317 0.66431321 0.26009504 -1582.9087 0 1771200 -1582.9087 -1582.9087 0.0037340452 0.020231158 -0.038473508 0.029444486 -1582.9087 0 1771300 -1582.9087 -1582.9087 -0.00053755705 0.0053082682 0.0024220026 -0.0093429419 -1582.9087 0 1771400 -1582.9087 -1582.9087 -4.7744317e-05 -0.0008053453 0.0009494715 -0.00028735915 -1582.9087 0 1771500 -1582.9087 -1582.9087 -4.1531954e-07 4.8652469e-06 2.1617438e-06 -8.2729493e-06 -1582.9087 0 1771600 -1582.9087 -1582.9087 -2.0303548e-07 -3.9319628e-07 -8.00817e-08 -1.3582846e-07 -1582.9087 0 Loop time of 3.01121 on 1 procs for 1169 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 = -1582.8780218 -1582.90865217 -1582.90865217 Force two-norm initial, final = 8.5256 5.16925e-10 Force max component initial, final = 8.21845 4.53745e-10 Final line search alpha, max atom move = 1 4.53745e-10 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0203 | 2.0203 | 2.0203 | 0.0 | 67.09 Neigh | 0.65162 | 0.65162 | 0.65162 | 0.0 | 21.64 Comm | 0.12342 | 0.12342 | 0.12342 | 0.0 | 4.10 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.017391 | 0.017391 | 0.017391 | 0.0 | 0.58 Other | | 0.1982 | | | 6.58 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: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 Neighbor list builds = 276 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 : 1771600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771600 -1583.4875 -1583.4875 -2673.4255 648.93769 -70.913378 -8598.3007 -1583.4875 0 1771700 -1583.5331 -1583.5331 24.909666 68.685777 -19.578643 25.621864 -1583.5331 0 1771800 -1583.5337 -1583.5337 -5.575534 -46.142185 35.996881 -6.5812983 -1583.5337 0 1771900 -1583.5337 -1583.5337 -1.273316 -1.3982372 0.74827425 -3.169985 -1583.5337 0 1772000 -1583.5337 -1583.5337 0.55109152 0.21736828 -0.26568965 1.7015959 -1583.5337 0 1772100 -1583.5337 -1583.5337 -0.50198247 0.64217978 -0.68637292 -1.4617543 -1583.5337 0 1772200 -1583.5337 -1583.5337 -0.018925426 -0.058090249 -0.0097641544 0.011078126 -1583.5337 0 1772203 -1583.5337 -1583.5337 0.11969494 0.39077061 -0.23126839 0.19958261 -1583.5337 0 Loop time of 1.1669 on 1 procs for 603 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 = -1583.48746409 -1583.53366922 -1583.53366922 Force two-norm initial, final = 10.3013 0.000576345 Force max component initial, final = 9.92264 0.000450775 Final line search alpha, max atom move = 1 0.000450775 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76029 | 0.76029 | 0.76029 | 0.0 | 65.16 Neigh | 0.25485 | 0.25485 | 0.25485 | 0.0 | 21.84 Comm | 0.05814 | 0.05814 | 0.05814 | 0.0 | 4.98 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.05 Other | | 0.09283 | | | 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: 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 = 236 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 : 1772203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772203 -1584.2255 -1584.2255 -3221.4448 598.21462 -116.79332 -10145.756 -1584.2255 0 1772300 -1584.2899 -1584.2899 -431.17852 -1063.5369 -85.706496 -144.29218 -1584.2899 0 1772400 -1584.2908 -1584.2908 -65.626243 -107.62295 -103.41602 14.160247 -1584.2908 0 1772500 -1584.2908 -1584.2908 -20.415744 -47.32499 -10.171335 -3.7509054 -1584.2908 0 1772600 -1584.2908 -1584.2908 0.50066179 0.54475504 2.3066729 -1.3494426 -1584.2908 0 1772700 -1584.2908 -1584.2908 0.17326194 -1.5266037 -0.98338506 3.0297745 -1584.2908 0 1772800 -1584.2908 -1584.2908 -0.037587838 -0.021481953 -0.040851384 -0.050430178 -1584.2908 0 1772900 -1584.2908 -1584.2908 -9.1695123e-05 -0.00034987837 -0.00031091465 0.00038570765 -1584.2908 0 1773000 -1584.2908 -1584.2908 -2.7742962e-07 -4.6318114e-07 -4.1269138e-08 -3.2783858e-07 -1584.2908 0 1773026 -1584.2908 -1584.2908 -5.165367e-08 -2.6114763e-08 -4.2478502e-08 -8.6367744e-08 -1584.2908 0 Loop time of 2.21348 on 1 procs for 823 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 = -1584.22554903 -1584.29080797 -1584.29080797 Force two-norm initial, final = 12.1418 1.78034e-10 Force max component initial, final = 11.7041 9.96346e-11 Final line search alpha, max atom move = 1 9.96346e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6368 | 1.6368 | 1.6368 | 0.0 | 73.95 Neigh | 0.29323 | 0.29323 | 0.29323 | 0.0 | 13.25 Comm | 0.075682 | 0.075682 | 0.075682 | 0.0 | 3.42 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.04 Other | | 0.2066 | | | 9.33 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: 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 = 232 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 : 1773026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773026 -1585.0944 -1585.0944 -3748.982 504.09782 -190.13969 -11560.904 -1585.0944 0 1773100 -1585.178 -1585.178 -125.84926 -87.599157 -31.025984 -258.92265 -1585.178 0 1773200 -1585.1808 -1585.1808 -4.790961 -5.5214885 -21.129691 12.278296 -1585.1808 0 1773300 -1585.1809 -1585.1809 -16.315341 -28.344007 -1.4500897 -19.151925 -1585.1809 0 1773400 -1585.1809 -1585.1809 -5.7400586 8.8227491 -8.7596421 -17.283283 -1585.1809 0 1773500 -1585.1809 -1585.1809 -2.8261764 2.1457126 -7.3970419 -3.2272 -1585.1809 0 1773600 -1585.1809 -1585.1809 -0.24330432 -0.41597937 0.18165922 -0.49559281 -1585.1809 0 1773700 -1585.1809 -1585.1809 -0.010816706 -0.012641087 -0.027818026 0.0080089944 -1585.1809 0 1773800 -1585.1809 -1585.1809 1.4236955e-05 1.0576141e-05 1.4138078e-05 1.7996645e-05 -1585.1809 0 1773858 -1585.1809 -1585.1809 8.4452691e-08 2.0540768e-07 -4.2026255e-08 8.9976651e-08 -1585.1809 0 Loop time of 2.50342 on 1 procs for 832 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 = -1585.09436129 -1585.18088071 -1585.18088071 Force two-norm initial, final = 13.8285 4.22605e-10 Force max component initial, final = 13.3309 2.36723e-10 Final line search alpha, max atom move = 1 2.36723e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7805 | 1.7805 | 1.7805 | 0.0 | 71.12 Neigh | 0.39445 | 0.39445 | 0.39445 | 0.0 | 15.76 Comm | 0.10625 | 0.10625 | 0.10625 | 0.0 | 4.24 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.04 Other | | 0.2211 | | | 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: 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 = 252 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 : 1773858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773858 -1586.0901 -1586.0901 -4242.0208 354.47779 -181.94313 -12898.597 -1586.0901 0 1773900 -1586.1929 -1586.1929 600.31113 603.37966 743.1406 454.41312 -1586.1929 0 1774000 -1586.1985 -1586.1985 -12.365832 397.35906 -148.14988 -286.30668 -1586.1985 0 1774100 -1586.1986 -1586.1986 44.402742 -6.6500851 75.086129 64.772181 -1586.1986 0 1774200 -1586.1986 -1586.1986 3.3872656 22.706861 -12.537316 -0.0077484183 -1586.1986 0 1774300 -1586.1986 -1586.1986 -4.2615417 -6.3667327 -5.6975716 -0.72032086 -1586.1986 0 1774400 -1586.1986 -1586.1986 -0.69435636 0.34210776 -2.7023541 0.27717722 -1586.1986 0 1774500 -1586.1986 -1586.1986 0.23554059 0.3657095 -0.06819135 0.40910364 -1586.1986 0 1774600 -1586.1986 -1586.1986 0.44861675 0.68524201 0.77723803 -0.11662979 -1586.1986 0 1774700 -1586.1986 -1586.1986 -8.5666205e-05 5.5781014e-05 -0.00039956026 8.6780631e-05 -1586.1986 0 1774800 -1586.1986 -1586.1986 2.4824348e-06 4.8480264e-05 8.3064778e-05 -0.00012409774 -1586.1986 0 1774868 -1586.1986 -1586.1986 -2.4468449e-06 -4.0859488e-06 -7.7614951e-07 -2.4784364e-06 -1586.1986 0 Loop time of 3.46977 on 1 procs for 1010 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 = -1586.09005404 -1586.19860949 -1586.19860949 Force two-norm initial, final = 15.4143 5.61131e-09 Force max component initial, final = 14.8661 4.70617e-09 Final line search alpha, max atom move = 1 4.70617e-09 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4197 | 2.4197 | 2.4197 | 0.0 | 69.74 Neigh | 0.49945 | 0.49945 | 0.49945 | 0.0 | 14.39 Comm | 0.15571 | 0.15571 | 0.15571 | 0.0 | 4.49 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0011735 | 0.0011735 | 0.0011735 | 0.0 | 0.03 Other | | 0.3935 | | | 11.34 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 270 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774868 -1587.1962 -1587.1962 -4508.2332 159.83491 -51.089652 -13633.445 -1587.1962 0 1774900 -1587.3123 -1587.3123 1347.4781 -120.91944 2404.1433 1759.2104 -1587.3123 0 1775000 -1587.3213 -1587.3213 211.25039 536.65789 -470.53171 567.62499 -1587.3213 0 1775100 -1587.3216 -1587.3216 -44.335302 -63.114857 15.464341 -85.355391 -1587.3216 0 1775200 -1587.3216 -1587.3216 -5.1165954 -2.0781288 -11.688008 -1.5836498 -1587.3216 0 1775300 -1587.3217 -1587.3217 -0.07396682 0.1535744 1.3013588 -1.6768337 -1587.3217 0 1775400 -1587.3217 -1587.3217 0.22460779 0.091194972 0.18178149 0.4008469 -1587.3217 0 1775500 -1587.3217 -1587.3217 -0.11580653 -0.06083127 -0.025199374 -0.26138894 -1587.3217 0 1775600 -1587.3217 -1587.3217 0.0016387749 -0.0088497061 0.00014485832 0.013621172 -1587.3217 0 1775679 -1587.3217 -1587.3217 -0.00044131273 -0.00042519691 -9.4212079e-05 -0.00080452919 -1587.3217 0 Loop time of 2.3431 on 1 procs for 811 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 = -1587.19624958 -1587.32165393 -1587.32165393 Force two-norm initial, final = 16.3032 1.30949e-06 Force max component initial, final = 15.7044 9.26784e-07 Final line search alpha, max atom move = 1 9.26784e-07 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6386 | 1.6386 | 1.6386 | 0.0 | 69.93 Neigh | 0.40709 | 0.40709 | 0.40709 | 0.0 | 17.37 Comm | 0.09908 | 0.09908 | 0.09908 | 0.0 | 4.23 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.04 Other | | 0.1973 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 242 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 : 1775679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775679 -1588.3678 -1588.3678 -4655.9926 -245.85013 121.06368 -13843.191 -1588.3678 0 1775700 -1588.4809 -1588.4809 3707.0971 2589.0375 3501.106 5031.1479 -1588.4809 0 1775800 -1588.4998 -1588.4998 -150.11013 -106.47156 -101.30479 -242.55403 -1588.4998 0 1775900 -1588.5004 -1588.5004 7.76057 8.6789675 9.6918238 4.9109186 -1588.5004 0 1776000 -1588.5004 -1588.5004 -4.1048174 4.278457 -5.6619029 -10.931006 -1588.5004 0 1776100 -1588.5004 -1588.5004 -0.21085409 6.2909227 -3.792186 -3.1312989 -1588.5004 0 1776200 -1588.5004 -1588.5004 0.036487194 0.040459199 0.017425293 0.05157709 -1588.5004 0 1776300 -1588.5004 -1588.5004 0.023295976 0.04791048 -0.0004548357 0.022432284 -1588.5004 0 1776400 -1588.5004 -1588.5004 5.7325571e-05 0.00054454891 -0.00070883454 0.00033626235 -1588.5004 0 1776500 -1588.5004 -1588.5004 3.8724479e-06 6.1029217e-06 1.4655291e-06 4.0488928e-06 -1588.5004 0 1776592 -1588.5004 -1588.5004 -1.6381998e-07 -3.3377255e-07 -5.9133031e-08 -9.8554361e-08 -1588.5004 0 Loop time of 1.92347 on 1 procs for 913 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 = -1588.36779325 -1588.50039412 -1588.50039412 Force two-norm initial, final = 16.5694 4.19679e-10 Force max component initial, final = 15.9369 3.83992e-10 Final line search alpha, max atom move = 1 3.83992e-10 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3945 | 1.3945 | 1.3945 | 0.0 | 72.50 Neigh | 0.27895 | 0.27895 | 0.27895 | 0.0 | 14.50 Comm | 0.086402 | 0.086402 | 0.086402 | 0.0 | 4.49 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.06 Other | | 0.1623 | | | 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: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 244 Dangerous builds = 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 : 1776592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776592 -1589.5257 -1589.5257 -4554.705 -791.26064 349.5861 -13222.44 -1589.5257 0 1776600 -1589.6183 -1589.6183 -8352.7603 -5153.3501 -12823.627 -7081.3035 -1589.6183 0 1776700 -1589.6473 -1589.6473 -0.80278285 3.5081515 -17.783219 11.866719 -1589.6473 0 1776800 -1589.6479 -1589.6479 32.529277 96.051418 51.629067 -50.092655 -1589.6479 0 1776900 -1589.6479 -1589.6479 -11.567226 12.796069 -26.580559 -20.917187 -1589.6479 0 1777000 -1589.6479 -1589.6479 7.8310521 10.087551 6.4129562 6.9926488 -1589.6479 0 1777100 -1589.6479 -1589.6479 -0.96475775 0.29406914 -1.508769 -1.6795734 -1589.6479 0 1777200 -1589.6479 -1589.6479 0.01900204 -0.031983201 0.047917721 0.041071601 -1589.6479 0 1777300 -1589.6479 -1589.6479 0.013112027 0.0034845443 0.02123814 0.014613397 -1589.6479 0 1777318 -1589.6479 -1589.6479 0.0071091628 0.011212282 0.0034546152 0.0066605907 -1589.6479 0 Loop time of 1.85012 on 1 procs for 726 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 = -1589.52571647 -1589.64790291 -1589.64790291 Force two-norm initial, final = 15.8616 1.88141e-05 Force max component initial, final = 15.2137 1.28926e-05 Final line search alpha, max atom move = 1 1.28926e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1933 | 1.1933 | 1.1933 | 0.0 | 64.50 Neigh | 0.43785 | 0.43785 | 0.43785 | 0.0 | 23.67 Comm | 0.060738 | 0.060738 | 0.060738 | 0.0 | 3.28 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.04 Other | | 0.1572 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 276 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 : 1777318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777318 -1590.5471 -1590.5471 -3981.9484 -1401.7766 784.5322 -11328.601 -1590.5471 0 1777400 -1590.6339 -1590.6339 188.45008 136.29066 518.93348 -89.873912 -1590.6339 0 1777500 -1590.6359 -1590.6359 -8.7332026 2.3944881 -17.638156 -10.95594 -1590.6359 0 1777600 -1590.636 -1590.636 -12.635956 -70.13284 18.182345 14.042627 -1590.636 0 1777700 -1590.636 -1590.636 -5.9132953 -17.075778 -2.872577 2.2084696 -1590.636 0 1777800 -1590.636 -1590.636 -1.9451335 -0.33919378 -1.6772425 -3.8189641 -1590.636 0 1777900 -1590.636 -1590.636 1.0179452 2.3606989 1.0028862 -0.30974953 -1590.636 0 1778000 -1590.636 -1590.636 0.15536935 -0.21444404 0.70284262 -0.022290533 -1590.636 0 1778028 -1590.636 -1590.636 -0.012592468 -0.090099566 -0.044940136 0.097262299 -1590.636 0 Loop time of 1.42114 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.54708141 -1590.6359763 -1590.6359763 Force two-norm initial, final = 13.6911 0.000180439 Force max component initial, final = 13.0278 0.000111861 Final line search alpha, max atom move = 1 0.000111861 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97546 | 0.97546 | 0.97546 | 0.0 | 68.64 Neigh | 0.26126 | 0.26126 | 0.26126 | 0.0 | 18.38 Comm | 0.057172 | 0.057172 | 0.057172 | 0.0 | 4.02 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.06 Other | | 0.1262 | | | 8.88 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: 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 = 230 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778028 -1591.2738 -1591.2738 -2775.4625 -1958.1222 1378.3255 -7746.5908 -1591.2738 0 1778100 -1591.3144 -1591.3144 523.31829 269.20606 314.77319 985.97561 -1591.3144 0 1778200 -1591.3154 -1591.3154 -9.3829471 -39.713968 30.917098 -19.351971 -1591.3154 0 1778300 -1591.3154 -1591.3154 -20.110205 -45.365182 -22.767609 7.8021771 -1591.3154 0 1778400 -1591.3154 -1591.3154 -3.0203497 -3.919013 -0.79888551 -4.3431507 -1591.3154 0 1778500 -1591.3154 -1591.3154 -1.0981819 -1.9611438 0.20603661 -1.5394384 -1591.3154 0 1778600 -1591.3154 -1591.3154 0.11834694 0.13199052 0.093434817 0.12961549 -1591.3154 0 1778700 -1591.3154 -1591.3154 3.4622184e-05 -9.3422554e-05 9.3636814e-05 0.00010365229 -1591.3154 0 1778768 -1591.3154 -1591.3154 2.4527513e-06 1.3847773e-06 3.7554738e-06 2.2180029e-06 -1591.3154 0 Loop time of 1.47644 on 1 procs for 740 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.27377195 -1591.31537779 -1591.31537779 Force two-norm initial, final = 9.68861 7.21625e-09 Force max component initial, final = 8.90465 4.31524e-09 Final line search alpha, max atom move = 1 4.31524e-09 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0045 | 1.0045 | 1.0045 | 0.0 | 68.04 Neigh | 0.28305 | 0.28305 | 0.28305 | 0.0 | 19.17 Comm | 0.059108 | 0.059108 | 0.059108 | 0.0 | 4.00 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.06 Other | | 0.1287 | | | 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: 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 = 234 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 : 1778768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778768 -1591.5772 -1591.5772 -1192.3571 -2509.3513 2053.3279 -3121.048 -1591.5772 0 1778800 -1591.5834 -1591.5834 28.403822 53.034958 28.824498 3.3520117 -1591.5834 0 1778900 -1591.584 -1591.584 -40.978482 -6.3247919 -138.79493 22.184281 -1591.584 0 1779000 -1591.584 -1591.584 -0.78263567 -0.17328634 1.8942009 -4.0688216 -1591.584 0 1779100 -1591.584 -1591.584 1.937221 3.3942938 4.337909 -1.9205397 -1591.584 0 1779200 -1591.584 -1591.584 0.77927032 0.5668506 1.0102117 0.76074867 -1591.584 0 1779300 -1591.584 -1591.584 0.0008790818 0.0063544497 0.00075306291 -0.0044702673 -1591.584 0 1779330 -1591.584 -1591.584 0.0014693365 0.0017898849 0.0020859713 0.00053215326 -1591.584 0 Loop time of 1.07198 on 1 procs for 562 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.57724824 -1591.58399556 -1591.58399556 Force two-norm initial, final = 5.27983 5.26227e-06 Force max component initial, final = 3.5866 2.39648e-06 Final line search alpha, max atom move = 1 2.39648e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75494 | 0.75494 | 0.75494 | 0.0 | 70.43 Neigh | 0.17772 | 0.17772 | 0.17772 | 0.0 | 16.58 Comm | 0.042085 | 0.042085 | 0.042085 | 0.0 | 3.93 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.06 Other | | 0.09649 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 152 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779330 -1591.4415 -1591.4415 503.17807 -2745.6172 2574.7366 1680.4148 -1591.4415 0 1779400 -1591.444 -1591.444 -6.5126715 -6.301835 29.07579 -42.311969 -1591.444 0 1779500 -1591.4441 -1591.4441 -0.079574356 -0.020863053 0.54410327 -0.76196328 -1591.4441 0 1779600 -1591.4441 -1591.4441 -0.9415132 0.44089193 -1.3873668 -1.8780647 -1591.4441 0 1779700 -1591.4441 -1591.4441 -0.84735356 -1.5045356 -0.29664078 -0.74088433 -1591.4441 0 1779800 -1591.4441 -1591.4441 0.11015676 0.44497673 -0.089424824 -0.025081621 -1591.4441 0 1779900 -1591.4441 -1591.4441 0.068247566 -0.037200617 0.067114951 0.17482836 -1591.4441 0 1780000 -1591.4441 -1591.4441 0.030266272 0.035581108 0.051826722 0.0033909867 -1591.4441 0 1780100 -1591.4441 -1591.4441 -1.6227255e-06 2.288337e-05 -4.8391872e-05 2.0640325e-05 -1591.4441 0 1780122 -1591.4441 -1591.4441 3.0103303e-07 5.2481533e-05 -2.6096341e-05 -2.5482093e-05 -1591.4441 0 Loop time of 1.41952 on 1 procs for 792 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.44145687 -1591.44407144 -1591.44407144 Force two-norm initial, final = 4.77648 9.62498e-08 Force max component initial, final = 3.1548 6.03184e-08 Final line search alpha, max atom move = 1 6.03184e-08 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.079 | 1.079 | 1.079 | 0.0 | 76.01 Neigh | 0.14732 | 0.14732 | 0.14732 | 0.0 | 10.38 Comm | 0.05372 | 0.05372 | 0.05372 | 0.0 | 3.78 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.06 Other | | 0.1384 | | | 9.75 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: 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 = 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 : 1780122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780122 -1590.976 -1590.976 1937.4895 -2616.3365 2831.7602 5597.0449 -1590.976 0 1780200 -1590.9958 -1590.9958 -106.4216 67.727513 -275.39328 -111.59902 -1590.9958 0 1780300 -1590.9962 -1590.9962 -0.27857544 2.8619652 0.38026129 -4.0779528 -1590.9962 0 1780400 -1590.9962 -1590.9962 2.8915901 2.7612189 2.0525156 3.8610357 -1590.9962 0 1780500 -1590.9962 -1590.9962 0.26708938 1.4223296 -0.45136867 -0.16969279 -1590.9962 0 1780600 -1590.9962 -1590.9962 -0.17941105 -0.45921082 -0.17224348 0.093221146 -1590.9962 0 1780700 -1590.9962 -1590.9962 0.070611124 0.12095084 0.031343298 0.059539229 -1590.9962 0 1780800 -1590.9962 -1590.9962 -0.02155266 -0.028924282 0.0027255575 -0.038459256 -1590.9962 0 1780837 -1590.9962 -1590.9962 -0.078523002 -0.055702364 -0.055208358 -0.12465828 -1590.9962 0 Loop time of 1.30756 on 1 procs for 715 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.97597792 -1590.99624816 -1590.99624816 Force two-norm initial, final = 8.05288 0.000170735 Force max component initial, final = 6.43152 0.000143236 Final line search alpha, max atom move = 1 0.000143236 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98293 | 0.98293 | 0.98293 | 0.0 | 75.17 Neigh | 0.14803 | 0.14803 | 0.14803 | 0.0 | 11.32 Comm | 0.049339 | 0.049339 | 0.049339 | 0.0 | 3.77 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.06 Other | | 0.1263 | | | 9.66 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: 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 = 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 : 1780837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780837 -1591.5333 -1591.5333 -2342.4456 -454.97754 -99.777653 -6472.5816 -1591.5333 0 1780900 -1591.5611 -1591.5611 -142.01849 -71.646743 71.314879 -425.72362 -1591.5611 0 1781000 -1591.562 -1591.562 11.981621 11.503111 26.62809 -2.1863379 -1591.562 0 1781100 -1591.562 -1591.562 -3.1489435 5.4498326 -6.3170222 -8.5796409 -1591.562 0 1781200 -1591.562 -1591.562 -1.8680731 -4.1789486 -1.8128729 0.38760232 -1591.562 0 1781300 -1591.562 -1591.562 -0.55925412 -0.37842761 -2.0184763 0.71914157 -1591.562 0 1781400 -1591.562 -1591.562 0.60870177 -0.061331565 1.5883212 0.29911566 -1591.562 0 1781500 -1591.562 -1591.562 0.055435265 0.049737874 0.06995793 0.04660999 -1591.562 0 1781600 -1591.562 -1591.562 -0.077245011 -0.099244487 -0.062900985 -0.069589559 -1591.562 0 1781700 -1591.562 -1591.562 -0.009391947 -0.0099229648 -0.0079438496 -0.010309027 -1591.562 0 1781800 -1591.562 -1591.562 -4.4878517e-06 -2.5267795e-06 -3.981919e-06 -6.9548568e-06 -1591.562 0 1781900 -1591.562 -1591.562 -5.571191e-08 -2.5164221e-07 2.1092385e-07 -1.2641737e-07 -1591.562 0 1781940 -1591.562 -1591.562 -5.5546777e-08 1.230397e-07 -7.7908792e-08 -2.1177124e-07 -1591.562 0 Loop time of 2.06854 on 1 procs for 1103 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.53332178 -1591.56198564 -1591.56198564 Force two-norm initial, final = 7.78158 3.46096e-10 Force max component initial, final = 7.43893 2.43403e-10 Final line search alpha, max atom move = 1 2.43403e-10 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5092 | 1.5092 | 1.5092 | 0.0 | 72.96 Neigh | 0.28532 | 0.28532 | 0.28532 | 0.0 | 13.79 Comm | 0.079807 | 0.079807 | 0.079807 | 0.0 | 3.86 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0011842 | 0.0011842 | 0.0011842 | 0.0 | 0.06 Other | | 0.1927 | | | 9.32 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: 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 = 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 : 1781940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781940 -1590.9822 -1590.9822 2448.1959 -2683.4931 3108.5792 6919.5015 -1590.9822 0 1782000 -1591.011 -1591.011 15.173605 66.821808 -22.46186 1.1608673 -1591.011 0 1782100 -1591.0121 -1591.0121 15.759407 -5.6499128 -31.660112 84.588245 -1591.0121 0 1782200 -1591.0121 -1591.0121 62.688496 62.154131 32.885629 93.025727 -1591.0121 0 1782300 -1591.0121 -1591.0121 0.16992378 -0.28780572 0.65867311 0.13890393 -1591.0121 0 1782382 -1591.0121 -1591.0121 0.14155547 0.11251104 0.017308495 0.29484688 -1591.0121 0 Loop time of 1.01078 on 1 procs for 442 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.98216622 -1591.01213845 -1591.01213845 Force two-norm initial, final = 9.5539 0.000522369 Force max component initial, final = 7.95068 0.000338765 Final line search alpha, max atom move = 1 0.000338765 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59336 | 0.59336 | 0.59336 | 0.0 | 58.70 Neigh | 0.2986 | 0.2986 | 0.2986 | 0.0 | 29.54 Comm | 0.042876 | 0.042876 | 0.042876 | 0.0 | 4.24 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.05 Other | | 0.07537 | | | 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: 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 = 262 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782382 -1590.3453 -1590.3453 2931.8645 -2297.0937 2913.7467 8178.9405 -1590.3453 0 1782400 -1590.3784 -1590.3784 -1402.837 -1518.2613 -2389.1732 -301.07655 -1590.3784 0 1782500 -1590.3844 -1590.3844 -94.389256 -24.527337 -119.57295 -139.06748 -1590.3844 0 1782600 -1590.3845 -1590.3845 -2.9270125 -11.910066 -19.058784 22.187812 -1590.3845 0 1782700 -1590.3845 -1590.3845 -0.16812975 -0.98614304 8.6019041 -8.1201503 -1590.3845 0 1782800 -1590.3845 -1590.3845 -0.005087184 -0.00025876272 0.037628422 -0.052631211 -1590.3845 0 1782900 -1590.3845 -1590.3845 -0.0005048743 -0.00026471003 2.7251237e-05 -0.0012771641 -1590.3845 0 1783000 -1590.3845 -1590.3845 2.9290137e-05 2.6681853e-05 2.0678311e-05 4.0510246e-05 -1590.3845 0 1783100 -1590.3845 -1590.3845 -2.2592087e-07 -2.1451719e-07 -3.0021577e-07 -1.6302963e-07 -1590.3845 0 1783200 -1590.3845 -1590.3845 8.6274772e-08 1.5403268e-07 2.0989736e-07 -1.0510573e-07 -1590.3845 0 1783232 -1590.3845 -1590.3845 2.6257586e-08 6.7258355e-08 6.7626514e-08 -5.611211e-08 -1590.3845 0 Loop time of 1.55632 on 1 procs for 850 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.34534677 -1590.38452937 -1590.38452937 Force two-norm initial, final = 10.6886 1.45268e-10 Force max component initial, final = 9.39997 7.77356e-11 Final line search alpha, max atom move = 1 7.77356e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1662 | 1.1662 | 1.1662 | 0.0 | 74.93 Neigh | 0.18203 | 0.18203 | 0.18203 | 0.0 | 11.70 Comm | 0.059447 | 0.059447 | 0.059447 | 0.0 | 3.82 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.06 Other | | 0.1475 | | | 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: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 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 : 1783232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783232 -1589.7369 -1589.7369 2880.3733 -1912.8827 2511.2669 8042.7355 -1589.7369 0 1783300 -1589.7735 -1589.7735 -191.09106 -167.53921 -101.78722 -303.94675 -1589.7735 0 1783400 -1589.7741 -1589.7741 13.119691 21.535075 12.775681 5.0483155 -1589.7741 0 1783500 -1589.7741 -1589.7741 -11.610024 25.562339 6.0706933 -66.463104 -1589.7741 0 1783600 -1589.7741 -1589.7741 1.9068362 8.3610768 2.4856368 -5.1262049 -1589.7741 0 1783700 -1589.7741 -1589.7741 -0.089660294 -1.1087998 1.4240694 -0.58425044 -1589.7741 0 1783800 -1589.7741 -1589.7741 0.36309055 1.2520056 0.16015833 -0.3228923 -1589.7741 0 1783900 -1589.7741 -1589.7741 0.1052848 0.031188594 0.15236739 0.13229841 -1589.7741 0 1784000 -1589.7741 -1589.7741 -0.0035902371 0.00067559965 -0.0091133369 -0.0023329739 -1589.7741 0 1784100 -1589.7741 -1589.7741 3.8693539e-08 1.4935077e-08 4.0203963e-08 6.0941577e-08 -1589.7741 0 1784128 -1589.7741 -1589.7741 1.0658957e-06 1.5070388e-06 1.249993e-06 4.4065529e-07 -1589.7741 0 Loop time of 1.70312 on 1 procs for 896 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 = -1589.73693619 -1589.77413581 -1589.77413581 Force two-norm initial, final = 10.2938 2.31199e-09 Force max component initial, final = 9.24594 1.73317e-09 Final line search alpha, max atom move = 1 1.73317e-09 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2201 | 1.2201 | 1.2201 | 0.0 | 71.64 Neigh | 0.26365 | 0.26365 | 0.26365 | 0.0 | 15.48 Comm | 0.066144 | 0.066144 | 0.066144 | 0.0 | 3.88 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.06 Other | | 0.1521 | | | 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: 59715 ave 59715 max 59715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59715 Ave neighs/atom = 514.784 Neighbor list builds = 233 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784128 -1589.2111 -1589.2111 2480.2157 -1556.5141 2023.6921 6973.4691 -1589.2111 0 1784200 -1589.2391 -1589.2391 -92.695891 -43.516128 -152.37561 -82.195939 -1589.2391 0 1784300 -1589.2395 -1589.2395 -79.011731 -134.40541 -86.024755 -16.605028 -1589.2395 0 1784400 -1589.2395 -1589.2395 -3.0008421 -2.559052 -2.8040668 -3.6394075 -1589.2395 0 1784500 -1589.2395 -1589.2395 -0.16333329 -0.11747576 -0.30834721 -0.064176888 -1589.2395 0 1784600 -1589.2395 -1589.2395 0.077428297 -0.17210874 0.022668025 0.3817256 -1589.2395 0 1784700 -1589.2395 -1589.2395 -0.0060050631 -0.014898358 -0.0037257191 0.00060888744 -1589.2395 0 1784716 -1589.2395 -1589.2395 -0.0053896727 -0.0045482447 -0.0060331899 -0.0055875835 -1589.2395 0 Loop time of 1.23489 on 1 procs for 588 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 = -1589.21113073 -1589.2395305 -1589.2395305 Force two-norm initial, final = 8.85823 1.36007e-05 Force max component initial, final = 8.0189 6.93902e-06 Final line search alpha, max atom move = 1 6.93902e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82297 | 0.82297 | 0.82297 | 0.0 | 66.64 Neigh | 0.2536 | 0.2536 | 0.2536 | 0.0 | 20.54 Comm | 0.049624 | 0.049624 | 0.049624 | 0.0 | 4.02 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.05 Other | | 0.1079 | | | 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: 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 = 207 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 : 1784716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784716 -1588.7964 -1588.7964 2048.88 -1061.3289 1583.9583 5624.0106 -1588.7964 0 1784800 -1588.8144 -1588.8144 106.47927 50.432388 134.28285 134.72258 -1588.8144 0 1784900 -1588.8146 -1588.8146 23.336204 38.884053 47.399453 -16.274896 -1588.8146 0 1785000 -1588.8146 -1588.8146 -1.069289 -3.4271238 -0.63365484 0.85291161 -1588.8146 0 1785100 -1588.8146 -1588.8146 3.3379057 6.801306 -0.03857369 3.2509848 -1588.8146 0 1785200 -1588.8146 -1588.8146 -1.8303536 -2.7599074 -0.54476448 -2.186389 -1588.8146 0 1785300 -1588.8146 -1588.8146 -0.056800484 -0.010796319 -0.091006787 -0.068598347 -1588.8146 0 1785400 -1588.8146 -1588.8146 -0.031583738 -0.03508483 -0.016815825 -0.04285056 -1588.8146 0 1785500 -1588.8146 -1588.8146 4.8795652e-06 -5.7908879e-07 0.00010575717 -9.0539386e-05 -1588.8146 0 1785549 -1588.8146 -1588.8146 -4.4203782e-07 -3.116279e-07 -4.0444832e-07 -6.1003724e-07 -1588.8146 0 Loop time of 1.56753 on 1 procs for 833 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1588.7964032 -1588.81464106 -1588.81464106 Force two-norm initial, final = 7.0807 1.28492e-09 Force max component initial, final = 6.4687 7.01648e-10 Final line search alpha, max atom move = 1 7.01648e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1359 | 1.1359 | 1.1359 | 0.0 | 72.47 Neigh | 0.22397 | 0.22397 | 0.22397 | 0.0 | 14.29 Comm | 0.06068 | 0.06068 | 0.06068 | 0.0 | 3.87 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.06 Other | | 0.1458 | | | 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: 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 = 203 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785549 -1588.5077 -1588.5077 1365.4681 -810.14547 1025.6887 3880.8611 -1588.5077 0 1785600 -1588.5163 -1588.5163 55.369238 130.61683 -0.81357494 36.30446 -1588.5163 0 1785700 -1588.5166 -1588.5166 -11.083368 -9.4533491 -10.069103 -13.727651 -1588.5166 0 1785800 -1588.5166 -1588.5166 -1.5879381 10.188385 -10.609752 -4.3424476 -1588.5166 0 1785900 -1588.5166 -1588.5166 0.38516939 0.08158403 0.3174429 0.75648124 -1588.5166 0 1786000 -1588.5166 -1588.5166 -0.078297331 0.27475004 -0.34409689 -0.16554514 -1588.5166 0 1786100 -1588.5166 -1588.5166 -0.0023845664 0.0077735203 -0.011753019 -0.0031742008 -1588.5166 0 1786200 -1588.5166 -1588.5166 0.0010259448 0.0091860339 0.0057686128 -0.011876812 -1588.5166 0 1786300 -1588.5166 -1588.5166 -4.4745552e-07 1.4368823e-06 -1.0315846e-08 -2.768933e-06 -1588.5166 0 1786400 -1588.5166 -1588.5166 7.0543232e-08 4.7453301e-08 7.4654713e-08 8.9521683e-08 -1588.5166 0 1786500 -1588.5166 -1588.5166 -3.0361737e-08 -6.801008e-09 -4.6420479e-10 -8.3819999e-08 -1588.5166 0 1786503 -1588.5166 -1588.5166 -3.6431821e-08 -6.8083691e-08 1.8988111e-09 -4.3110582e-08 -1588.5166 0 Loop time of 1.72521 on 1 procs for 954 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 = -1588.50772278 -1588.51662533 -1588.51662533 Force two-norm initial, final = 4.88607 1.07806e-10 Force max component initial, final = 4.46465 7.83391e-11 Final line search alpha, max atom move = 1 7.83391e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2979 | 1.2979 | 1.2979 | 0.0 | 75.23 Neigh | 0.1951 | 0.1951 | 0.1951 | 0.0 | 11.31 Comm | 0.065201 | 0.065201 | 0.065201 | 0.0 | 3.78 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.06 Other | | 0.1656 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1786503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786503 -1588.3513 -1588.3513 704.44599 -444.34655 490.14083 2067.5437 -1588.3513 0 1786600 -1588.3539 -1588.3539 -7.4224556 -0.74225107 -15.132123 -6.392993 -1588.3539 0 1786700 -1588.354 -1588.354 3.3222132 0.65769764 10.455375 -1.1464328 -1588.354 0 1786800 -1588.354 -1588.354 1.0044185 5.1102963 -0.12657512 -1.9704656 -1588.354 0 1786900 -1588.354 -1588.354 -0.19546255 -0.52700133 0.26378568 -0.32317201 -1588.354 0 1787000 -1588.354 -1588.354 -0.00057128995 -0.00016800828 -0.00090172319 -0.00064413838 -1588.354 0 1787100 -1588.354 -1588.354 -1.8348556e-05 1.252993e-05 -4.684641e-05 -2.0729187e-05 -1588.354 0 1787200 -1588.354 -1588.354 -1.2455451e-06 -2.6428326e-06 -5.7698265e-06 4.6760238e-06 -1588.354 0 1787219 -1588.354 -1588.354 5.6346171e-07 -3.261597e-06 1.8501978e-06 3.1017843e-06 -1588.354 0 Loop time of 1.29982 on 1 procs for 716 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 = -1588.35133004 -1588.35396813 -1588.35396813 Force two-norm initial, final = 2.59476 5.63417e-09 Force max component initial, final = 2.37889 3.7531e-09 Final line search alpha, max atom move = 1 3.7531e-09 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98139 | 0.98139 | 0.98139 | 0.0 | 75.50 Neigh | 0.14358 | 0.14358 | 0.14358 | 0.0 | 11.05 Comm | 0.049393 | 0.049393 | 0.049393 | 0.0 | 3.80 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.06 Other | | 0.1245 | | | 9.58 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: 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 = 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 : 1787219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787219 -1588.3292 -1588.3292 117.71926 -65.096253 86.630639 331.62338 -1588.3292 0 1787300 -1588.3293 -1588.3293 2.079684 2.6477164 2.1746003 1.4167354 -1588.3293 0 1787400 -1588.3293 -1588.3293 -0.093546453 -0.18477741 0.30425997 -0.40012191 -1588.3293 0 1787500 -1588.3293 -1588.3293 -0.23928182 -0.15013188 -0.40519449 -0.1625191 -1588.3293 0 1787600 -1588.3293 -1588.3293 0.1058858 -0.037993409 0.26880551 0.086845306 -1588.3293 0 1787700 -1588.3293 -1588.3293 0.0016119958 0.0032962827 0.014679297 -0.013139592 -1588.3293 0 1787800 -1588.3293 -1588.3293 0.00057966887 7.3477932e-05 0.00025013051 0.0014153982 -1588.3293 0 1787900 -1588.3293 -1588.3293 1.2066505e-06 -3.0703283e-06 -1.2119898e-06 7.9022695e-06 -1588.3293 0 1787912 -1588.3293 -1588.3293 3.4825528e-05 2.4035437e-05 3.7400532e-05 4.3040616e-05 -1588.3293 0 Loop time of 1.21932 on 1 procs for 693 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 = -1588.32921628 -1588.32928497 -1588.32928497 Force two-norm initial, final = 0.416933 7.17466e-08 Force max component initial, final = 0.381591 4.95257e-08 Final line search alpha, max atom move = 1 4.95257e-08 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97946 | 0.97946 | 0.97946 | 0.0 | 80.33 Neigh | 0.068727 | 0.068727 | 0.068727 | 0.0 | 5.64 Comm | 0.044838 | 0.044838 | 0.044838 | 0.0 | 3.68 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.07 Other | | 0.1253 | | | 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: 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 = 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 : 1787912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787912 -1588.4419 -1588.4419 -479.32482 259.44106 -291.22533 -1406.1902 -1588.4419 0 1788000 -1588.4431 -1588.4431 -89.315539 -18.965169 -80.545642 -168.43581 -1588.4431 0 1788100 -1588.4431 -1588.4431 2.9305975 4.075618 4.135787 0.58038745 -1588.4431 0 1788200 -1588.4431 -1588.4431 1.4231726 0.54881457 1.3181982 2.4025052 -1588.4431 0 1788300 -1588.4431 -1588.4431 0.24482927 0.5229517 0.094245459 0.11729066 -1588.4431 0 1788400 -1588.4431 -1588.4431 0.43014133 -0.25514144 1.8587387 -0.31317327 -1588.4431 0 1788500 -1588.4431 -1588.4431 0.52131829 0.61685282 0.38237389 0.56472816 -1588.4431 0 1788600 -1588.4431 -1588.4431 0.4118689 0.52186907 0.52915528 0.18458236 -1588.4431 0 1788700 -1588.4431 -1588.4431 -0.0063468882 -0.020722363 0.013337348 -0.01165565 -1588.4431 0 1788753 -1588.4431 -1588.4431 0.00086229648 0.00086521271 0.00099340513 0.00072827161 -1588.4431 0 Loop time of 1.39901 on 1 procs for 841 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 = -1588.44191339 -1588.44313056 -1588.44313056 Force two-norm initial, final = 1.7427 1.94218e-06 Force max component initial, final = 1.61809 1.14304e-06 Final line search alpha, max atom move = 1 1.14304e-06 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1117 | 1.1117 | 1.1117 | 0.0 | 79.47 Neigh | 0.098566 | 0.098566 | 0.098566 | 0.0 | 7.05 Comm | 0.051248 | 0.051248 | 0.051248 | 0.0 | 3.66 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.06 Other | | 0.1364 | | | 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: 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 = 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 : 1788753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788753 -1588.6884 -1588.6884 -1072.8331 683.81832 -812.89932 -3089.4184 -1588.6884 0 1788800 -1588.6941 -1588.6941 -15.646945 73.148674 -52.605956 -67.483555 -1588.6941 0 1788900 -1588.6944 -1588.6944 1.4188625 7.3173908 8.3664677 -11.427271 -1588.6944 0 1789000 -1588.6944 -1588.6944 2.1436262 -8.5618951 6.8025586 8.1902151 -1588.6944 0 1789100 -1588.6944 -1588.6944 -0.42818187 -0.5228869 -0.36385943 -0.39779927 -1588.6944 0 1789200 -1588.6944 -1588.6944 -0.5312516 0.85345598 -0.4470957 -2.0001151 -1588.6944 0 1789300 -1588.6944 -1588.6944 -0.011940641 -0.016983673 -0.010343219 -0.0084950296 -1588.6944 0 1789400 -1588.6944 -1588.6944 -0.013222958 -0.026644933 -0.0058705936 -0.0071533468 -1588.6944 0 1789500 -1588.6944 -1588.6944 -0.0010365482 0.0009699189 -0.011020558 0.0069409941 -1588.6944 0 1789600 -1588.6944 -1588.6944 -8.0305664e-07 1.1762636e-07 -3.255695e-07 -2.2012268e-06 -1588.6944 0 1789700 -1588.6944 -1588.6944 3.3642813e-08 9.5310445e-08 9.4505055e-09 -3.8325109e-09 -1588.6944 0 1789735 -1588.6944 -1588.6944 6.6153666e-09 7.6104991e-09 1.7918746e-10 1.2056413e-08 -1588.6944 0 Loop time of 1.80877 on 1 procs for 982 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1588.68840683 -1588.69436407 -1588.69436407 Force two-norm initial, final = 3.89531 2.67486e-11 Force max component initial, final = 3.55478 1.38727e-11 Final line search alpha, max atom move = 1 1.38727e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.387 | 1.387 | 1.387 | 0.0 | 76.68 Neigh | 0.17625 | 0.17625 | 0.17625 | 0.0 | 9.74 Comm | 0.067624 | 0.067624 | 0.067624 | 0.0 | 3.74 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.06 Other | | 0.1766 | | | 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: 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 = 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 : 1789735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789735 -1589.0628 -1589.0628 -1641.7279 937.4224 -1232.9541 -4629.652 -1589.0628 0 1789800 -1589.0762 -1589.0762 27.681308 -546.46719 57.497141 572.01398 -1589.0762 0 1789900 -1589.0765 -1589.0765 -83.674159 -107.97053 -115.25004 -27.801904 -1589.0765 0 1790000 -1589.0765 -1589.0765 3.8924184 5.7486113 3.3086362 2.6200077 -1589.0765 0 1790100 -1589.0765 -1589.0765 0.029065361 0.081364849 0.027271528 -0.021440293 -1589.0765 0 1790200 -1589.0765 -1589.0765 -0.0043605186 0.031500705 -0.01814583 -0.026436431 -1589.0765 0 1790280 -1589.0765 -1589.0765 -4.3169817e-06 3.0714154e-05 -2.5996414e-06 -4.1065458e-05 -1589.0765 0 Loop time of 1.05696 on 1 procs for 545 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 = -1589.0628461 -1589.07650978 -1589.07650978 Force two-norm initial, final = 5.82314 9.68696e-08 Force max component initial, final = 5.3264 4.72467e-08 Final line search alpha, max atom move = 1 4.72467e-08 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76215 | 0.76215 | 0.76215 | 0.0 | 72.11 Neigh | 0.15659 | 0.15659 | 0.15659 | 0.0 | 14.82 Comm | 0.040396 | 0.040396 | 0.040396 | 0.0 | 3.82 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.05 Other | | 0.09709 | | | 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: 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 = 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 : 1790280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790280 -1589.5524 -1589.5524 -2111.1539 1272.1016 -1657.9327 -5947.6306 -1589.5524 0 1790300 -1589.5725 -1589.5725 382.11447 2484.799 -596.58163 -741.87393 -1589.5725 0 1790400 -1589.5754 -1589.5754 -3.6766221 -31.34718 2.9520673 17.365246 -1589.5754 0 1790500 -1589.5755 -1589.5755 -2.3875689 -0.63944498 -4.5576408 -1.965621 -1589.5755 0 1790600 -1589.5755 -1589.5755 -1.2731658 -4.1983659 4.8279239 -4.4490554 -1589.5755 0 1790700 -1589.5755 -1589.5755 0.76679117 -0.39004867 3.3891894 -0.6987672 -1589.5755 0 1790800 -1589.5755 -1589.5755 0.19896934 0.50667739 -1.349516 1.4397466 -1589.5755 0 1790900 -1589.5755 -1589.5755 -0.10143227 0.25932395 -0.48662811 -0.076992638 -1589.5755 0 1791000 -1589.5755 -1589.5755 0.04207451 0.021069519 0.31063827 -0.20548426 -1589.5755 0 1791100 -1589.5755 -1589.5755 -0.0085628952 -0.014869038 -0.068697816 0.057878169 -1589.5755 0 1791200 -1589.5755 -1589.5755 -0.0035235264 -0.0025452507 0.0018557805 -0.0098811091 -1589.5755 0 1791300 -1589.5755 -1589.5755 -0.0029523448 0.0052233418 -0.0018513915 -0.012228985 -1589.5755 0 1791400 -1589.5755 -1589.5755 3.0586981e-05 2.3168143e-05 2.1640373e-05 4.6952425e-05 -1589.5755 0 1791500 -1589.5755 -1589.5755 -2.0365032e-07 -1.9126504e-09 -6.1674048e-07 7.7021826e-09 -1589.5755 0 1791576 -1589.5755 -1589.5755 8.8967127e-09 1.0485622e-08 2.3923987e-08 -7.7194707e-09 -1589.5755 0 Loop time of 2.38477 on 1 procs for 1296 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 = -1589.5523995 -1589.57547391 -1589.57547391 Force two-norm initial, final = 7.51858 4.41992e-11 Force max component initial, final = 6.84152 2.75143e-11 Final line search alpha, max atom move = 1 2.75143e-11 Iterations, force evaluations = 1296 2592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.82 | 1.82 | 1.82 | 0.0 | 76.32 Neigh | 0.24919 | 0.24919 | 0.24919 | 0.0 | 10.45 Comm | 0.088126 | 0.088126 | 0.088126 | 0.0 | 3.70 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.02 Modify | 0.0014305 | 0.0014305 | 0.0014305 | 0.0 | 0.06 Other | | 0.2257 | | | 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: 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 = 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 : 1791576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791576 -1590.1341 -1590.1341 -2469.5147 1586.3796 -2075.3682 -6919.5557 -1590.1341 0 1791600 -1590.1629 -1590.1629 196.30324 173.86523 175.02244 240.02204 -1590.1629 0 1791700 -1590.1659 -1590.1659 -67.363533 -81.840591 -1.1251236 -119.12488 -1590.1659 0 1791800 -1590.1659 -1590.1659 0.21100879 -2.3189086 10.666433 -7.7144982 -1590.1659 0 1791900 -1590.1659 -1590.1659 19.817786 42.54102 23.425731 -6.5133917 -1590.1659 0 1792000 -1590.1659 -1590.1659 0.16304468 -0.21042547 0.42162186 0.27793764 -1590.1659 0 1792100 -1590.1659 -1590.1659 -0.26863248 -0.36312921 -0.066020289 -0.37674795 -1590.1659 0 1792200 -1590.1659 -1590.1659 0.03851122 0.098666471 -0.03862799 0.05549518 -1590.1659 0 1792300 -1590.1659 -1590.1659 0.06225504 -0.018285875 0.12986294 0.075188049 -1590.1659 0 1792350 -1590.1659 -1590.1659 0.0020110207 -0.005788397 -0.001226874 0.013048333 -1590.1659 0 Loop time of 1.44449 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.13408526 -1590.16594348 -1590.16594348 Force two-norm initial, final = 8.81815 4.40915e-05 Force max component initial, final = 7.95769 1.50066e-05 Final line search alpha, max atom move = 1 1.50066e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0464 | 1.0464 | 1.0464 | 0.0 | 72.44 Neigh | 0.20998 | 0.20998 | 0.20998 | 0.0 | 14.54 Comm | 0.056103 | 0.056103 | 0.056103 | 0.0 | 3.88 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.06 Other | | 0.1309 | | | 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: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 192 Dangerous builds = 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 : 1792350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792350 -1590.7634 -1590.7634 -2647.3883 1938.9635 -2449.6754 -7431.453 -1590.7634 0 1792400 -1590.7977 -1590.7977 143.70929 2.2701385 242.83076 186.02697 -1590.7977 0 1792500 -1590.8 -1590.8 -19.170614 -15.186165 -72.869956 30.544278 -1590.8 0 1792600 -1590.8001 -1590.8001 -0.85632578 -5.5305023 2.8019099 0.15961513 -1590.8001 0 1792700 -1590.8001 -1590.8001 11.008596 -4.3322872 24.505434 12.852641 -1590.8001 0 1792800 -1590.8001 -1590.8001 -0.14379195 -2.3223275 0.84427913 1.0466726 -1590.8001 0 1792900 -1590.8001 -1590.8001 -0.40399559 -1.0866151 -0.53700135 0.41162971 -1590.8001 0 1793000 -1590.8001 -1590.8001 -0.9514494 -1.2373634 -1.238787 -0.37819779 -1590.8001 0 1793070 -1590.8001 -1590.8001 0.0065832069 0.0033231532 0.020199525 -0.0037730575 -1590.8001 0 Loop time of 1.46389 on 1 procs for 720 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.76343117 -1590.80010335 -1590.80010335 Force two-norm initial, final = 9.59518 7.65097e-05 Force max component initial, final = 8.54414 2.32196e-05 Final line search alpha, max atom move = 1 2.32196e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99149 | 0.99149 | 0.99149 | 0.0 | 67.73 Neigh | 0.2858 | 0.2858 | 0.2858 | 0.0 | 19.52 Comm | 0.05823 | 0.05823 | 0.05823 | 0.0 | 3.98 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.05 Other | | 0.1274 | | | 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: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 240 Dangerous builds = 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 : 1793070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793070 -1591.3638 -1591.3638 -2471.9019 2295.9253 -2755.9463 -6955.6847 -1591.3638 0 1793100 -1591.394 -1591.394 108.02634 16.560681 83.504241 224.0141 -1591.394 0 1793200 -1591.3964 -1591.3964 17.38169 4.8978955 26.888564 20.358609 -1591.3964 0 1793300 -1591.3964 -1591.3964 -3.9180453 -17.111341 -18.40191 23.759114 -1591.3964 0 1793400 -1591.3964 -1591.3964 2.1589788 2.7424848 1.9162127 1.8182388 -1591.3964 0 1793500 -1591.3965 -1591.3965 -0.89846113 -1.5746737 -0.48811203 -0.63259769 -1591.3965 0 1793600 -1591.3965 -1591.3965 0.12670704 0.001153515 0.41053046 -0.031562865 -1591.3965 0 1793700 -1591.3965 -1591.3965 0.25838114 0.10497433 0.40054276 0.26962631 -1591.3965 0 1793800 -1591.3965 -1591.3965 0.0076157703 0.0064164497 0.0099226046 0.0065082565 -1591.3965 0 1793900 -1591.3965 -1591.3965 2.2928757e-06 2.6073173e-06 2.7712895e-06 1.5000204e-06 -1591.3965 0 1794000 -1591.3965 -1591.3965 2.9654887e-06 2.2835099e-06 5.0108282e-06 1.602128e-06 -1591.3965 0 1794008 -1591.3965 -1591.3965 6.739244e-07 3.0042628e-08 2.0227873e-06 -3.1056711e-08 -1591.3965 0 Loop time of 1.78964 on 1 procs for 938 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 = -1591.36381543 -1591.39645061 -1591.39645061 Force two-norm initial, final = 9.29503 2.39299e-09 Force max component initial, final = 7.99493 2.32472e-09 Final line search alpha, max atom move = 1 2.32472e-09 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3172 | 1.3172 | 1.3172 | 0.0 | 73.60 Neigh | 0.23328 | 0.23328 | 0.23328 | 0.0 | 13.03 Comm | 0.068566 | 0.068566 | 0.068566 | 0.0 | 3.83 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.06 Other | | 0.1693 | | | 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: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 196 Dangerous builds = 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 : 1794008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794008 -1591.8176 -1591.8176 -1785.9378 2648.0068 -2912.478 -5093.3424 -1591.8176 0 1794100 -1591.8354 -1591.8354 142.01921 -83.022145 50.568017 458.51176 -1591.8354 0 1794200 -1591.8359 -1591.8359 15.34888 11.11641 42.504517 -7.5742878 -1591.8359 0 1794300 -1591.8359 -1591.8359 15.041909 28.479967 -9.3626715 26.00843 -1591.8359 0 1794400 -1591.8359 -1591.8359 0.05465183 -0.6096112 0.25352409 0.5200426 -1591.8359 0 1794500 -1591.8359 -1591.8359 0.038717012 -0.088305291 0.022747174 0.18170915 -1591.8359 0 1794600 -1591.8359 -1591.8359 -0.0023272483 -0.0013010692 -0.0029831898 -0.002697486 -1591.8359 0 1794631 -1591.8359 -1591.8359 -0.00072131096 -0.00080777484 -0.00066622038 -0.00068993767 -1591.8359 0 Loop time of 1.30081 on 1 procs for 623 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.81755253 -1591.8358786 -1591.8358786 Force two-norm initial, final = 7.60202 1.67621e-06 Force max component initial, final = 5.85286 9.27852e-07 Final line search alpha, max atom move = 1 9.27852e-07 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87925 | 0.87925 | 0.87925 | 0.0 | 67.59 Neigh | 0.25566 | 0.25566 | 0.25566 | 0.0 | 19.65 Comm | 0.052306 | 0.052306 | 0.052306 | 0.0 | 4.02 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.06 Other | | 0.1127 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1794631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794631 -1591.9748 -1591.9748 -518.24914 2904.8532 -2834.8872 -1624.7134 -1591.9748 0 1794700 -1591.9774 -1591.9774 30.921363 5.9557976 90.398953 -3.5906622 -1591.9774 0 1794800 -1591.9774 -1591.9774 19.289986 0.71865379 84.4717 -27.320397 -1591.9774 0 1794900 -1591.9774 -1591.9774 -0.9090379 -1.4835411 -1.4968245 0.25325196 -1591.9774 0 1795000 -1591.9774 -1591.9774 -0.33496074 0.1588668 -1.4510616 0.28731255 -1591.9774 0 1795100 -1591.9774 -1591.9774 0.10917313 0.11039335 -0.092707881 0.30983391 -1591.9774 0 1795200 -1591.9774 -1591.9774 0.00027754925 0.00025570481 0.0010179265 -0.0004409836 -1591.9774 0 1795300 -1591.9774 -1591.9774 1.9068459e-06 1.6485385e-05 5.3507217e-06 -1.6115569e-05 -1591.9774 0 1795398 -1591.9774 -1591.9774 5.3344522e-06 9.0192323e-06 1.6789001e-06 5.3052242e-06 -1591.9774 0 Loop time of 1.48593 on 1 procs for 767 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 = -1591.97475347 -1591.97739951 -1591.97739951 Force two-norm initial, final = 5.05859 1.23509e-08 Force max component initial, final = 3.33743 1.03595e-08 Final line search alpha, max atom move = 1 1.03595e-08 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1344 | 1.1344 | 1.1344 | 0.0 | 76.34 Neigh | 0.15609 | 0.15609 | 0.15609 | 0.0 | 10.50 Comm | 0.061649 | 0.061649 | 0.061649 | 0.0 | 4.15 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.06 Other | | 0.1328 | | | 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: 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 = 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 : 1795398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795398 -1591.7048 -1591.7048 1235.3792 2975.9289 -2514.7079 3244.9168 -1591.7048 0 1795400 -1591.7058 -1591.7058 40.594723 67.778544 374.01732 -320.0117 -1591.7058 0 1795500 -1591.7116 -1591.7116 -1.6941142 19.754331 1.1819063 -26.01858 -1591.7116 0 1795600 -1591.7116 -1591.7116 -0.63942831 2.3146498 0.019150362 -4.2520851 -1591.7116 0 1795700 -1591.7116 -1591.7116 -0.85628267 -0.35669788 1.068357 -3.2805071 -1591.7116 0 1795800 -1591.7116 -1591.7116 0.0030824804 0.016853339 0.0090054717 -0.016611369 -1591.7116 0 1795900 -1591.7116 -1591.7116 0.00011152347 -8.1634185e-05 0.00044145359 -2.5248989e-05 -1591.7116 0 1796000 -1591.7116 -1591.7116 5.0587141e-06 -1.5444563e-06 7.3250694e-06 9.3955293e-06 -1591.7116 0 1796100 -1591.7116 -1591.7116 2.2460614e-07 1.8437186e-07 2.1287701e-07 2.7656955e-07 -1591.7116 0 1796108 -1591.7116 -1591.7116 -4.7570248e-08 -3.0926032e-07 2.2302783e-07 -5.6478252e-08 -1591.7116 0 Loop time of 1.38884 on 1 procs for 710 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 = -1591.70478632 -1591.71164547 -1591.71164547 Force two-norm initial, final = 5.92631 5.02316e-10 Force max component initial, final = 3.72794 3.5528e-10 Final line search alpha, max atom move = 1 3.5528e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0019 | 1.0019 | 1.0019 | 0.0 | 72.14 Neigh | 0.19069 | 0.19069 | 0.19069 | 0.0 | 13.73 Comm | 0.051017 | 0.051017 | 0.051017 | 0.0 | 3.67 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0015216 | 0.0015216 | 0.0015216 | 0.0 | 0.11 Other | | 0.1435 | | | 10.33 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: 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 = 151 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 : 1796108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796108 -1590.9796 -1590.9796 3139.5151 2713.0367 -1963.3467 8668.8552 -1590.9796 0 1796200 -1591.0245 -1591.0245 -34.249913 -40.14117 -46.727342 -15.881226 -1591.0245 0 1796300 -1591.0249 -1591.0249 -4.8486816 -1.9128344 -10.334364 -2.2988465 -1591.0249 0 1796400 -1591.0249 -1591.0249 -2.605414 -5.9286069 -0.52844845 -1.3591866 -1591.0249 0 1796500 -1591.0249 -1591.0249 -1.7534758 -0.67966901 -3.4371222 -1.1436362 -1591.0249 0 1796600 -1591.0249 -1591.0249 -2.7385427 -8.3112672 0.071781536 0.023857525 -1591.0249 0 1796700 -1591.0249 -1591.0249 0.11008916 0.53146669 0.075943851 -0.27714306 -1591.0249 0 1796800 -1591.0249 -1591.0249 -0.0075742088 0.057584269 -0.081337468 0.0010305723 -1591.0249 0 1796900 -1591.0249 -1591.0249 1.1405971e-05 -8.9746812e-05 0.00020031087 -7.6346144e-05 -1591.0249 0 1797000 -1591.0249 -1591.0249 -1.5150051e-06 -1.6780241e-06 -1.3973163e-06 -1.4696751e-06 -1591.0249 0 1797100 -1591.0249 -1591.0249 2.4564458e-08 5.2086402e-08 -8.4920868e-09 3.009906e-08 -1591.0249 0 1797135 -1591.0249 -1591.0249 -1.3169073e-08 -5.589298e-08 2.7510756e-08 -1.1124996e-08 -1591.0249 0 Loop time of 1.99461 on 1 procs for 1027 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 = -1590.97959349 -1591.02487188 -1591.02487188 Force two-norm initial, final = 11.0903 7.85229e-11 Force max component initial, final = 9.96039 6.42349e-11 Final line search alpha, max atom move = 1 6.42349e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4517 | 1.4517 | 1.4517 | 0.0 | 72.78 Neigh | 0.28258 | 0.28258 | 0.28258 | 0.0 | 14.17 Comm | 0.075993 | 0.075993 | 0.075993 | 0.0 | 3.81 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.001194 | 0.001194 | 0.001194 | 0.0 | 0.06 Other | | 0.1829 | | | 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 246 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797135 -1589.9092 -1589.9092 4793.4289 2173.4007 -1312.0234 13518.909 -1589.9092 0 1797200 -1590.0089 -1590.0089 520.21271 249.25784 226.5806 1084.7997 -1590.0089 0 1797300 -1590.0123 -1590.0123 -9.2785283 14.091969 13.328098 -55.255653 -1590.0123 0 1797400 -1590.0124 -1590.0124 27.907023 29.522352 12.240778 41.95794 -1590.0124 0 1797500 -1590.0124 -1590.0124 -0.86065016 -0.098481422 -0.86953109 -1.613938 -1590.0124 0 1797600 -1590.0124 -1590.0124 0.42912536 1.6590221 -0.15425671 -0.21738935 -1590.0124 0 1797700 -1590.0124 -1590.0124 -0.021598265 -0.18101539 -0.012841888 0.12906249 -1590.0124 0 1797800 -1590.0124 -1590.0124 -0.024859696 -0.03977273 -0.012120183 -0.022686175 -1590.0124 0 1797900 -1590.0124 -1590.0124 0.0024716694 0.010068416 -0.017793393 0.015139986 -1590.0124 0 1798000 -1590.0124 -1590.0124 0.00069204662 0.0072982811 -0.0026270865 -0.0025950548 -1590.0124 0 1798059 -1590.0124 -1590.0124 -0.0034989945 0.00077935531 -0.0075537881 -0.0037225508 -1590.0124 0 Loop time of 1.79257 on 1 procs for 924 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.90915185 -1590.0123772 -1590.0123772 Force two-norm initial, final = 16.4735 9.96097e-06 Force max component initial, final = 15.5374 8.68592e-06 Final line search alpha, max atom move = 1 8.68592e-06 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2927 | 1.2927 | 1.2927 | 0.0 | 72.12 Neigh | 0.26562 | 0.26562 | 0.26562 | 0.0 | 14.82 Comm | 0.069065 | 0.069065 | 0.069065 | 0.0 | 3.85 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.06 Other | | 0.1638 | | | 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: 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 = 233 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798059 -1588.6748 -1588.6748 5814.0625 1426.009 -750.22344 16766.402 -1588.6748 0 1798100 -1588.8157 -1588.8157 -207.55662 -54.089102 -299.67767 -268.90309 -1588.8157 0 1798200 -1588.8242 -1588.8242 42.682389 26.498605 -3.0066072 104.55517 -1588.8242 0 1798300 -1588.8243 -1588.8243 -12.425212 -15.157674 9.3735063 -31.491469 -1588.8243 0 1798400 -1588.8243 -1588.8243 -2.139566 -7.1236481 -1.2166225 1.9215726 -1588.8243 0 1798500 -1588.8243 -1588.8243 -0.061394447 -0.79412368 1.0119517 -0.40201136 -1588.8243 0 1798600 -1588.8243 -1588.8243 0.25724971 0.026539825 0.37019005 0.37501925 -1588.8243 0 1798700 -1588.8243 -1588.8243 -0.024571928 0.13721293 -0.22932231 0.018393595 -1588.8243 0 1798800 -1588.8243 -1588.8243 -0.12484099 0.08029154 -0.43134447 -0.023470022 -1588.8243 0 1798900 -1588.8243 -1588.8243 -0.0043422779 2.840342e-05 -0.003374697 -0.0096805402 -1588.8243 0 1799000 -1588.8243 -1588.8243 -0.002328489 0.0060550995 -0.015775159 0.0027345926 -1588.8243 0 1799100 -1588.8243 -1588.8243 -0.0012477617 -0.0017373693 -0.0010217216 -0.0009841942 -1588.8243 0 1799200 -1588.8243 -1588.8243 2.6745331e-07 -5.0067021e-08 4.1580994e-07 4.3661702e-07 -1588.8243 0 1799266 -1588.8243 -1588.8243 -1.3775055e-07 -3.3485281e-07 -6.1093153e-08 -1.7305681e-08 -1588.8243 0 Loop time of 2.19184 on 1 procs for 1207 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 = -1588.67476141 -1588.82426939 -1588.82426939 Force two-norm initial, final = 20.1703 3.94172e-10 Force max component initial, final = 19.2782 3.85263e-10 Final line search alpha, max atom move = 1 3.85263e-10 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6857 | 1.6857 | 1.6857 | 0.0 | 76.91 Neigh | 0.21213 | 0.21213 | 0.21213 | 0.0 | 9.68 Comm | 0.080754 | 0.080754 | 0.080754 | 0.0 | 3.68 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.01 Modify | 0.0013518 | 0.0013518 | 0.0013518 | 0.0 | 0.06 Other | | 0.2116 | | | 9.65 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: 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 = 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 : 1799266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799266 -1587.4277 -1587.4277 6058.7276 618.35783 -344.07425 17901.899 -1587.4277 0 1799300 -1587.5816 -1587.5816 275.0289 -686.9073 764.6822 747.31179 -1587.5816 0 1799400 -1587.594 -1587.594 13.744818 300.07918 -256.86885 -1.9758802 -1587.594 0 1799500 -1587.5941 -1587.5941 -5.2146811 -15.057457 -2.914253 2.3276661 -1587.5941 0 1799600 -1587.5941 -1587.5941 -8.1824854 -11.51796 -22.451253 9.4217571 -1587.5941 0 1799700 -1587.5941 -1587.5941 -1.116923 -0.8949494 -1.4341512 -1.0216685 -1587.5941 0 1799800 -1587.5941 -1587.5941 -0.01395424 -0.008829952 -0.01741191 -0.015620858 -1587.5941 0 1799900 -1587.5941 -1587.5941 -0.02489689 -0.023329627 0.027283293 -0.078644337 -1587.5941 0 1800000 -1587.5941 -1587.5941 -0.027067275 -0.018909144 -0.03738237 -0.024910312 -1587.5941 0 1800100 -1587.5941 -1587.5941 2.1566072e-07 -2.7474938e-07 -1.7393137e-06 2.6610453e-06 -1587.5941 0 1800200 -1587.5941 -1587.5941 -7.3114006e-08 -1.2245926e-07 -4.9483036e-07 3.979476e-07 -1587.5941 0 1800266 -1587.5941 -1587.5941 -1.8304028e-08 -9.4176092e-09 -1.4772063e-08 -3.0722412e-08 -1587.5941 0 Loop time of 1.94283 on 1 procs for 1000 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 = -1587.42769777 -1587.59412232 -1587.59412232 Force two-norm initial, final = 21.4565 5.03431e-11 Force max component initial, final = 20.5948 3.53412e-11 Final line search alpha, max atom move = 1 3.53412e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4047 | 1.4047 | 1.4047 | 0.0 | 72.30 Neigh | 0.28604 | 0.28604 | 0.28604 | 0.0 | 14.72 Comm | 0.074547 | 0.074547 | 0.074547 | 0.0 | 3.84 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.06 Other | | 0.1761 | | | 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 246 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800266 -1586.2582 -1586.2582 5845.6651 0.89435663 -102.04701 17638.148 -1586.2582 0 1800300 -1586.4081 -1586.4081 -276.46979 -206.51721 -171.61556 -451.27659 -1586.4081 0 1800400 -1586.4164 -1586.4164 -192.37508 -194.64198 -169.54866 -212.93462 -1586.4164 0 1800500 -1586.4167 -1586.4167 -5.5555118 -6.4627071 -7.3547556 -2.8490728 -1586.4167 0 1800600 -1586.4168 -1586.4168 24.875295 29.525634 0.32471842 44.775533 -1586.4168 0 1800700 -1586.4168 -1586.4168 -0.15965255 3.0028127 -1.5879625 -1.8938079 -1586.4168 0 1800800 -1586.4168 -1586.4168 0.2277177 0.60995202 0.030533171 0.042667924 -1586.4168 0 1800900 -1586.4168 -1586.4168 -0.17579647 -0.23209173 -0.26819597 -0.027101719 -1586.4168 0 1800939 -1586.4168 -1586.4168 0.081242148 -0.061718017 0.081874923 0.22356954 -1586.4168 0 Loop time of 1.37359 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1586.25815789 -1586.41676904 -1586.41676904 Force two-norm initial, final = 21.114 0.000305056 Force max component initial, final = 20.3033 0.000257336 Final line search alpha, max atom move = 1 0.000257336 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93507 | 0.93507 | 0.93507 | 0.0 | 68.07 Neigh | 0.26353 | 0.26353 | 0.26353 | 0.0 | 19.19 Comm | 0.055037 | 0.055037 | 0.055037 | 0.0 | 4.01 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.05 Other | | 0.119 | | | 8.67 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: 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 = 229 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800939 -1585.2069 -1585.2069 5382.4213 -350.57405 7.3659897 16490.472 -1585.2069 0 1801000 -1585.3404 -1585.3404 -68.752898 78.400197 -57.822263 -226.83663 -1585.3404 0 1801100 -1585.3437 -1585.3437 -41.007174 -80.431583 20.895976 -63.485914 -1585.3437 0 1801200 -1585.3438 -1585.3438 16.757934 30.174216 1.1553681 18.944219 -1585.3438 0 1801300 -1585.3438 -1585.3438 -0.059193798 -1.7464181 2.6333248 -1.0644882 -1585.3438 0 1801400 -1585.3438 -1585.3438 0.060932965 -1.9436273 0.47631141 1.6501147 -1585.3438 0 1801500 -1585.3438 -1585.3438 -2.7498415 -3.6006776 -3.6664307 -0.98241631 -1585.3438 0 1801600 -1585.3438 -1585.3438 0.24467997 0.2470033 0.33481716 0.15221945 -1585.3438 0 1801690 -1585.3438 -1585.3438 -0.016002051 0.0063173718 -0.054458671 0.0001351463 -1585.3438 0 Loop time of 1.54616 on 1 procs for 751 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1585.20686047 -1585.34381061 -1585.34381061 Force two-norm initial, final = 19.7295 8.72529e-05 Force max component initial, final = 18.9933 6.27555e-05 Final line search alpha, max atom move = 1 6.27555e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0641 | 1.0641 | 1.0641 | 0.0 | 68.82 Neigh | 0.28112 | 0.28112 | 0.28112 | 0.0 | 18.18 Comm | 0.061136 | 0.061136 | 0.061136 | 0.0 | 3.95 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.06 Other | | 0.1388 | | | 8.97 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: 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 = 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 : 1801690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801690 -1584.2892 -1584.2892 4818.5508 -536.97616 86.61207 14906.016 -1584.2892 0 1801700 -1584.3779 -1584.3779 1674.9947 2788.0414 -871.54532 3108.488 -1584.3779 0 1801800 -1584.3994 -1584.3994 21.687986 -7.3833376 7.6508285 64.796468 -1584.3994 0 1801900 -1584.3998 -1584.3998 8.9336776 -5.493821 -10.004444 42.299298 -1584.3998 0 1802000 -1584.3998 -1584.3998 3.4859721 3.7732952 2.9507782 3.733843 -1584.3998 0 1802100 -1584.3998 -1584.3998 2.2795597 9.0682573 1.9625246 -4.1921029 -1584.3998 0 1802200 -1584.3998 -1584.3998 -0.22684878 0.99482612 -0.65837449 -1.016998 -1584.3998 0 1802300 -1584.3998 -1584.3998 -0.062353764 -0.04093901 -0.10277611 -0.043346171 -1584.3998 0 1802400 -1584.3998 -1584.3998 0.0019321511 0.0020062062 0.0018542783 0.0019359689 -1584.3998 0 1802408 -1584.3998 -1584.3998 0.004670797 0.0051545526 0.0069320296 0.0019258089 -1584.3998 0 Loop time of 1.46295 on 1 procs for 718 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 = -1584.28921125 -1584.39983632 -1584.39983632 Force two-norm initial, final = 17.8224 1.05332e-05 Force max component initial, final = 17.178 7.9924e-06 Final line search alpha, max atom move = 1 7.9924e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0041 | 1.0041 | 1.0041 | 0.0 | 68.63 Neigh | 0.27337 | 0.27337 | 0.27337 | 0.0 | 18.69 Comm | 0.057952 | 0.057952 | 0.057952 | 0.0 | 3.96 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.06 Other | | 0.1265 | | | 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: 59475 ave 59475 max 59475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59475 Ave neighs/atom = 512.716 Neighbor list builds = 234 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 : 1802408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802408 -1583.5096 -1583.5096 4085.3121 -707.37618 143.18571 12820.127 -1583.5096 0 1802500 -1583.591 -1583.591 265.81521 -140.10551 537.7949 399.75623 -1583.591 0 1802600 -1583.5926 -1583.5926 35.704419 19.73494 60.152931 27.225386 -1583.5926 0 1802700 -1583.5926 -1583.5926 -10.461945 -26.739685 -1.2344676 -3.411681 -1583.5926 0 1802800 -1583.5926 -1583.5926 1.3022495 -3.2306919 3.8355425 3.3018978 -1583.5926 0 1802900 -1583.5926 -1583.5926 0.029084831 0.26634659 -0.19213604 0.013043938 -1583.5926 0 1803000 -1583.5926 -1583.5926 0.0016467534 0.002264905 0.0017613613 0.00091399381 -1583.5926 0 1803100 -1583.5926 -1583.5926 -0.00028122822 -0.00038912257 0.00017078951 -0.00062535159 -1583.5926 0 1803200 -1583.5926 -1583.5926 -1.4234205e-09 -1.3755346e-07 1.2693038e-07 6.3528211e-09 -1583.5926 0 1803241 -1583.5926 -1583.5926 -2.3843249e-08 -4.9712311e-09 -4.9972741e-08 -1.6585775e-08 -1583.5926 0 Loop time of 1.66064 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 = -1583.50955532 -1583.59260099 -1583.59260099 Force two-norm initial, final = 15.3431 9.58615e-11 Force max component initial, final = 14.782 5.76436e-11 Final line search alpha, max atom move = 1 5.76436e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1532 | 1.1532 | 1.1532 | 0.0 | 69.44 Neigh | 0.29508 | 0.29508 | 0.29508 | 0.0 | 17.77 Comm | 0.065163 | 0.065163 | 0.065163 | 0.0 | 3.92 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.06 Other | | 0.146 | | | 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: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 244 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803241 -1582.8606 -1582.8606 3388.3772 -755.95916 155.22783 10765.863 -1582.8606 0 1803300 -1582.9172 -1582.9172 -37.061031 200.28527 -539.09386 227.62549 -1582.9172 0 1803400 -1582.9197 -1582.9197 -19.171752 4.2693772 -30.819031 -30.965601 -1582.9197 0 1803500 -1582.9197 -1582.9197 -0.80301352 1.82472 -0.90979626 -3.3239643 -1582.9197 0 1803600 -1582.9198 -1582.9198 -8.0178779 -4.9631034 -15.381209 -3.7093217 -1582.9198 0 1803700 -1582.9198 -1582.9198 -2.6320889 -0.45971844 -2.1535115 -5.2830369 -1582.9198 0 1803800 -1582.9198 -1582.9198 1.2543195 1.4565515 0.65859016 1.6478169 -1582.9198 0 1803900 -1582.9198 -1582.9198 -0.62662627 1.5411242 -1.7345943 -1.6864088 -1582.9198 0 1804000 -1582.9198 -1582.9198 -0.15638476 -0.1585326 -0.22846586 -0.082155827 -1582.9198 0 1804005 -1582.9198 -1582.9198 0.29248437 0.38745934 -0.1212278 0.61122158 -1582.9198 0 Loop time of 1.53154 on 1 procs for 764 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1582.86059848 -1582.91975198 -1582.91975198 Force two-norm initial, final = 12.893 0.000899335 Force max component initial, final = 12.4191 0.00070508 Final line search alpha, max atom move = 1 0.00070508 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0663 | 1.0663 | 1.0663 | 0.0 | 69.62 Neigh | 0.26619 | 0.26619 | 0.26619 | 0.0 | 17.38 Comm | 0.061065 | 0.061065 | 0.061065 | 0.0 | 3.99 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.06 Other | | 0.1369 | | | 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: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 230 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804005 -1582.337 -1582.337 2746.7302 -665.62134 143.63045 8762.1816 -1582.337 0 1804100 -1582.3765 -1582.3765 17.460302 -19.214765 34.031105 37.564566 -1582.3765 0 1804200 -1582.3766 -1582.3766 19.780487 -5.6945158 28.047479 36.988496 -1582.3766 0 1804300 -1582.3766 -1582.3766 0.083766067 3.3705383 1.7278515 -4.8470916 -1582.3766 0 1804400 -1582.3766 -1582.3766 -0.0090738885 3.7273583 0.55234149 -4.3069214 -1582.3766 0 1804500 -1582.3766 -1582.3766 0.77972693 1.185547 0.78894304 0.36469071 -1582.3766 0 1804600 -1582.3766 -1582.3766 -0.1866892 -0.38011137 0.15328299 -0.33323923 -1582.3766 0 1804700 -1582.3766 -1582.3766 -0.12082551 -0.37682876 -0.033762204 0.048114429 -1582.3766 0 1804800 -1582.3766 -1582.3766 0.087133121 0.01551193 0.11873264 0.12715479 -1582.3766 0 1804900 -1582.3766 -1582.3766 0.010228087 0.0027125235 0.01260751 0.015364227 -1582.3766 0 1805000 -1582.3766 -1582.3766 0.0012926416 0.0019253357 0.0018344801 0.00011810901 -1582.3766 0 1805100 -1582.3766 -1582.3766 0.0025687671 0.0022390237 0.0029944361 0.0024728417 -1582.3766 0 1805200 -1582.3766 -1582.3766 -4.3347049e-07 -6.6541153e-07 7.4807488e-08 -7.0980742e-07 -1582.3766 0 1805238 -1582.3766 -1582.3766 -1.2812802e-08 -1.4597539e-08 -7.4959443e-09 -1.6344922e-08 -1582.3766 0 Loop time of 2.23898 on 1 procs for 1233 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 = -1582.33704939 -1582.37662892 -1582.37662892 Force two-norm initial, final = 10.493 8.5059e-11 Force max component initial, final = 10.1117 1.88624e-11 Final line search alpha, max atom move = 1 1.88624e-11 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7135 | 1.7135 | 1.7135 | 0.0 | 76.53 Neigh | 0.22505 | 0.22505 | 0.22505 | 0.0 | 10.05 Comm | 0.083675 | 0.083675 | 0.083675 | 0.0 | 3.74 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.01 Modify | 0.0013745 | 0.0013745 | 0.0013745 | 0.0 | 0.06 Other | | 0.2151 | | | 9.61 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 1805238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805238 -1581.9335 -1581.9335 2010.6465 -675.47393 34.496992 6672.9165 -1581.9335 0 1805300 -1581.9562 -1581.9562 643.10942 1882.2635 -62.140131 109.20492 -1581.9562 0 1805400 -1581.9571 -1581.9571 -3.0692355 -23.491642 17.067032 -2.7830965 -1581.9571 0 1805500 -1581.9571 -1581.9571 7.8809461 -15.532932 9.9725293 29.203241 -1581.9571 0 1805600 -1581.9571 -1581.9571 -2.1684823 -6.3142593 -2.1692597 1.978072 -1581.9571 0 1805700 -1581.9571 -1581.9571 -0.73042492 -0.34816935 1.1020482 -2.9451536 -1581.9571 0 1805800 -1581.9571 -1581.9571 -0.020418279 -0.1088477 0.07906514 -0.031472278 -1581.9571 0 1805900 -1581.9571 -1581.9571 -0.0053310959 -0.0308538 0.035378954 -0.020518442 -1581.9571 0 1806000 -1581.9571 -1581.9571 0.00028451262 0.0019018169 0.00094234143 -0.0019906205 -1581.9571 0 1806100 -1581.9571 -1581.9571 7.9710222e-08 -3.196722e-08 3.7474887e-07 -1.0365098e-07 -1581.9571 0 1806185 -1581.9571 -1581.9571 -2.3941042e-08 -3.8135583e-08 -1.720767e-08 -1.6479874e-08 -1581.9571 0 Loop time of 1.7665 on 1 procs for 947 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.93347649 -1581.9571044 -1581.9571044 Force two-norm initial, final = 8.01147 5.81362e-11 Force max component initial, final = 7.70322 4.40361e-11 Final line search alpha, max atom move = 1 4.40361e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3058 | 1.3058 | 1.3058 | 0.0 | 73.92 Neigh | 0.22684 | 0.22684 | 0.22684 | 0.0 | 12.84 Comm | 0.067044 | 0.067044 | 0.067044 | 0.0 | 3.80 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.06 Other | | 0.1655 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 197 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806185 -1581.6441 -1581.6441 1485.0525 -420.11604 50.886391 4824.3872 -1581.6441 0 1806200 -1581.6543 -1581.6543 -1569.7789 -131.06435 -2955.549 -1622.7232 -1581.6543 0 1806300 -1581.6565 -1581.6565 16.310405 33.776619 19.313741 -4.1591464 -1581.6565 0 1806400 -1581.6565 -1581.6565 2.7139799 -13.016977 18.791008 2.3679082 -1581.6565 0 1806500 -1581.6565 -1581.6565 -7.8969292 -8.4456877 -6.3469366 -8.8981632 -1581.6565 0 1806600 -1581.6565 -1581.6565 0.14095555 0.53891114 -0.11138535 -0.0046591317 -1581.6565 0 1806700 -1581.6565 -1581.6565 0.06969664 0.13220881 0.038919548 0.037961568 -1581.6565 0 1806779 -1581.6565 -1581.6565 -0.057621484 -0.087794355 -0.052712456 -0.032357641 -1581.6565 0 Loop time of 1.16845 on 1 procs for 594 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.64411553 -1581.65649987 -1581.65649987 Force two-norm initial, final = 5.78157 0.000159718 Force max component initial, final = 5.57069 0.000101396 Final line search alpha, max atom move = 1 0.000101396 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83131 | 0.83131 | 0.83131 | 0.0 | 71.15 Neigh | 0.18473 | 0.18473 | 0.18473 | 0.0 | 15.81 Comm | 0.045348 | 0.045348 | 0.045348 | 0.0 | 3.88 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.06 Other | | 0.1062 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 1806779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806779 -1581.4646 -1581.4646 910.40356 -303.25154 49.313761 2985.1484 -1581.4646 0 1806800 -1581.4689 -1581.4689 -140.49636 436.04837 -813.65066 -43.886781 -1581.4689 0 1806900 -1581.4694 -1581.4694 -97.045255 -75.132739 -32.774736 -183.22829 -1581.4694 0 1807000 -1581.4694 -1581.4694 -6.2613196 -7.6071457 0.40950159 -11.586315 -1581.4694 0 1807100 -1581.4694 -1581.4694 0.96510866 -1.2749659 0.46792763 3.7023642 -1581.4694 0 1807200 -1581.4694 -1581.4694 -1.0194571 -0.98919572 -0.83324136 -1.2359341 -1581.4694 0 1807300 -1581.4694 -1581.4694 -0.011880826 -0.004296202 -0.0588265 0.027480222 -1581.4694 0 1807400 -1581.4694 -1581.4694 -0.0073585564 0.021289538 0.002249065 -0.045614272 -1581.4694 0 1807500 -1581.4694 -1581.4694 -0.002115687 -0.0030895126 -0.0014743624 -0.0017831858 -1581.4694 0 1807600 -1581.4694 -1581.4694 6.5437969e-07 4.2940634e-07 7.6233784e-07 7.7139491e-07 -1581.4694 0 1807625 -1581.4694 -1581.4694 -5.5179956e-08 -6.1900603e-08 6.5436287e-08 -1.6907555e-07 -1581.4694 0 Loop time of 1.65234 on 1 procs for 846 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 = -1581.46463898 -1581.46944821 -1581.46944821 Force two-norm initial, final = 3.58127 2.43823e-10 Force max component initial, final = 3.44758 1.95268e-10 Final line search alpha, max atom move = 1 1.95268e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2033 | 1.2033 | 1.2033 | 0.0 | 72.83 Neigh | 0.22976 | 0.22976 | 0.22976 | 0.0 | 13.91 Comm | 0.063562 | 0.063562 | 0.063562 | 0.0 | 3.85 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.02 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.06 Other | | 0.1544 | | | 9.34 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: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 189 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 : 1807625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807625 -1581.3931 -1581.3931 368.78735 -96.585409 37.806352 1165.1411 -1581.3931 0 1807700 -1581.3939 -1581.3939 -20.150874 -46.976418 26.747006 -40.22321 -1581.3939 0 1807800 -1581.3939 -1581.3939 -7.7737441 -10.163224 -2.1834379 -10.97457 -1581.3939 0 1807900 -1581.3939 -1581.3939 -1.0786991 -3.2387858 -1.5386446 1.5413331 -1581.3939 0 1808000 -1581.3939 -1581.3939 -0.18374207 -0.19261443 -0.2178561 -0.1407557 -1581.3939 0 1808100 -1581.3939 -1581.3939 0.48500252 0.82277658 -0.18718421 0.81941519 -1581.3939 0 1808200 -1581.3939 -1581.3939 0.0036222872 0.004383052 -0.010853374 0.017337183 -1581.3939 0 1808300 -1581.3939 -1581.3939 0.0070507051 -0.0033273491 0.0028479705 0.021631494 -1581.3939 0 1808400 -1581.3939 -1581.3939 8.1065115e-05 0.00021873268 0.00019327879 -0.00016881613 -1581.3939 0 1808490 -1581.3939 -1581.3939 3.3887245e-07 3.0773705e-07 3.6710058e-07 3.4177973e-07 -1581.3939 0 Loop time of 1.53735 on 1 procs for 865 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 = -1581.39313047 -1581.3939067 -1581.3939067 Force two-norm initial, final = 1.39856 1.02626e-09 Force max component initial, final = 1.3458 4.24037e-10 Final line search alpha, max atom move = 1 4.24037e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1795 | 1.1795 | 1.1795 | 0.0 | 76.73 Neigh | 0.14747 | 0.14747 | 0.14747 | 0.0 | 9.59 Comm | 0.057925 | 0.057925 | 0.057925 | 0.0 | 3.77 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.02 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.06 Other | | 0.1512 | | | 9.83 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 1808490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808490 -1581.429 -1581.429 -111.1506 127.81259 11.987188 -473.25157 -1581.429 0 1808500 -1581.4291 -1581.4291 -255.57649 -293.807 -42.516725 -430.40573 -1581.4291 0 1808600 -1581.4291 -1581.4291 -2.1672835 -3.5922027 -0.88586171 -2.0237862 -1581.4291 0 1808700 -1581.4291 -1581.4291 0.30351308 0.3380834 0.31762046 0.25483538 -1581.4291 0 1808756 -1581.4291 -1581.4291 0.20182438 0.44582921 0.17959521 -0.019951276 -1581.4291 0 Loop time of 0.524892 on 1 procs for 266 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.42895136 -1581.4290974 -1581.4290974 Force two-norm initial, final = 0.588235 0.000744906 Force max component initial, final = 0.546655 0.000514968 Final line search alpha, max atom move = 1 0.000514968 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36872 | 0.36872 | 0.36872 | 0.0 | 70.25 Neigh | 0.086382 | 0.086382 | 0.086382 | 0.0 | 16.46 Comm | 0.020891 | 0.020891 | 0.020891 | 0.0 | 3.98 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.06 Other | | 0.04852 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 1808756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808756 -1581.5717 -1581.5717 -710.50671 163.74236 -61.297376 -2233.9651 -1581.5717 0 1808800 -1581.5744 -1581.5744 26.513758 5.1210878 56.455766 17.96442 -1581.5744 0 1808900 -1581.5746 -1581.5746 -14.897819 -40.492067 -39.742277 35.540887 -1581.5746 0 1809000 -1581.5746 -1581.5746 1.2183732 2.149167 4.1121922 -2.6062395 -1581.5746 0 1809100 -1581.5746 -1581.5746 -0.040309115 2.2678775 -1.3194484 -1.0693565 -1581.5746 0 1809200 -1581.5746 -1581.5746 -0.0059622331 -0.17245838 0.24730672 -0.092735041 -1581.5746 0 1809300 -1581.5746 -1581.5746 -0.0058253234 -0.012430556 0.002893753 -0.007939167 -1581.5746 0 1809400 -1581.5746 -1581.5746 -0.00023944978 0.0002410592 -0.00052943845 -0.0004299701 -1581.5746 0 1809500 -1581.5746 -1581.5746 1.0999708e-06 -2.9505088e-05 6.6787071e-05 -3.398207e-05 -1581.5746 0 1809515 -1581.5746 -1581.5746 2.9654231e-06 9.4064838e-05 -4.9393962e-05 -3.5774607e-05 -1581.5746 0 Loop time of 1.4561 on 1 procs for 759 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.57172664 -1581.57456416 -1581.57456416 Force two-norm initial, final = 2.6742 1.30297e-07 Force max component initial, final = 2.58042 1.08642e-07 Final line search alpha, max atom move = 1 1.08642e-07 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0307 | 1.0307 | 1.0307 | 0.0 | 70.78 Neigh | 0.23384 | 0.23384 | 0.23384 | 0.0 | 16.06 Comm | 0.057746 | 0.057746 | 0.057746 | 0.0 | 3.97 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.02 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.06 Other | | 0.1328 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 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 : 1809515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809515 -1581.8234 -1581.8234 -1191.0963 368.66316 -60.545899 -3881.4062 -1581.8234 0 1809600 -1581.8319 -1581.8319 15.287394 6.3355556 29.176217 10.350409 -1581.8319 0 1809700 -1581.8321 -1581.8321 17.641574 35.729423 -35.505754 52.701054 -1581.8321 0 1809800 -1581.8322 -1581.8322 -1.9779878 -1.1943601 6.4443167 -11.18392 -1581.8322 0 1809900 -1581.8322 -1581.8322 -1.066921 -1.0305861 -1.3379541 -0.83222279 -1581.8322 0 1810000 -1581.8322 -1581.8322 0.22450198 0.080791631 0.25258414 0.34013017 -1581.8322 0 1810100 -1581.8322 -1581.8322 -0.0054799679 0.015977474 -0.017105985 -0.015311392 -1581.8322 0 1810200 -1581.8322 -1581.8322 -0.00015566763 -0.0034912926 0.0020734349 0.00095085475 -1581.8322 0 1810300 -1581.8322 -1581.8322 -1.6245032e-06 -0.00065411234 -0.00045536294 0.0011046018 -1581.8322 0 1810400 -1581.8322 -1581.8322 -2.6414162e-08 1.4189043e-07 -2.49782e-08 -1.9615472e-07 -1581.8322 0 1810417 -1581.8322 -1581.8322 9.2648675e-07 1.3992294e-06 9.9666167e-07 3.8356921e-07 -1581.8322 0 Loop time of 1.64051 on 1 procs for 902 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 = -1581.82341327 -1581.83215216 -1581.83215216 Force two-norm initial, final = 4.65356 2.09168e-09 Force max component initial, final = 4.48293 1.61579e-09 Final line search alpha, max atom move = 1 1.61579e-09 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2338 | 1.2338 | 1.2338 | 0.0 | 75.21 Neigh | 0.18502 | 0.18502 | 0.18502 | 0.0 | 11.28 Comm | 0.063025 | 0.063025 | 0.063025 | 0.0 | 3.84 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.06 Other | | 0.1574 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59402 ave 59402 max 59402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59402 Ave neighs/atom = 512.086 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 : 1810417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810417 -1582.1881 -1582.1881 -1691.5514 456.62313 -37.0006 -5494.2766 -1582.1881 0 1810500 -1582.2057 -1582.2057 3.8787371 -6.8328505 -7.7900286 26.25909 -1582.2057 0 1810600 -1582.206 -1582.206 -5.5511045 0.71335876 -12.220655 -5.1460171 -1582.206 0 1810700 -1582.206 -1582.206 -1.113205 2.4858133 3.8766858 -9.7021142 -1582.206 0 1810800 -1582.206 -1582.206 -0.12431678 -0.14416694 -0.1413167 -0.087466696 -1582.206 0 1810900 -1582.206 -1582.206 -0.0089386402 0.34455391 -0.2517062 -0.11966363 -1582.206 0 1811000 -1582.206 -1582.206 -0.031759628 -0.070966233 -0.0094239523 -0.014888697 -1582.206 0 1811053 -1582.206 -1582.206 0.0068249865 0.0095903756 0.0082588716 0.0026257122 -1582.206 0 Loop time of 1.22682 on 1 procs for 636 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 = -1582.18812732 -1582.20604502 -1582.20604502 Force two-norm initial, final = 6.58174 1.7149e-05 Force max component initial, final = 6.34473 1.10721e-05 Final line search alpha, max atom move = 1 1.10721e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87513 | 0.87513 | 0.87513 | 0.0 | 71.33 Neigh | 0.19098 | 0.19098 | 0.19098 | 0.0 | 15.57 Comm | 0.047822 | 0.047822 | 0.047822 | 0.0 | 3.90 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.06 Other | | 0.1121 | | | 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: 59394 ave 59394 max 59394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59394 Ave neighs/atom = 512.017 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 : 1811053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811053 -1582.6709 -1582.6709 -2214.17 558.29134 -125.64145 -7075.1599 -1582.6709 0 1811100 -1582.6997 -1582.6997 618.18526 487.33175 543.41851 823.80551 -1582.6997 0 1811200 -1582.7013 -1582.7013 -44.640856 -19.747987 -107.5936 -6.5809824 -1582.7013 0 1811300 -1582.7014 -1582.7014 23.436368 -21.734832 -29.701992 121.74593 -1582.7014 0 1811400 -1582.7014 -1582.7014 9.5712183 12.97148 10.551651 5.1905244 -1582.7014 0 1811500 -1582.7014 -1582.7014 0.56331537 0.56271522 0.48177759 0.64545328 -1582.7014 0 1811600 -1582.7014 -1582.7014 -0.47440437 -0.83814146 -0.30624905 -0.27882259 -1582.7014 0 1811700 -1582.7014 -1582.7014 -0.093968043 -0.1334076 -0.10480808 -0.043688457 -1582.7014 0 1811800 -1582.7014 -1582.7014 0.0036933807 -0.010054764 0.041854101 -0.020719196 -1582.7014 0 1811871 -1582.7014 -1582.7014 -0.0014896273 -0.00063379691 -0.0029365461 -0.00089853888 -1582.7014 0 Loop time of 1.57477 on 1 procs for 818 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 = -1582.67087523 -1582.70143768 -1582.70143768 Force two-norm initial, final = 8.47641 3.62645e-06 Force max component initial, final = 8.16842 3.38938e-06 Final line search alpha, max atom move = 1 3.38938e-06 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1409 | 1.1409 | 1.1409 | 0.0 | 72.45 Neigh | 0.2231 | 0.2231 | 0.2231 | 0.0 | 14.17 Comm | 0.062802 | 0.062802 | 0.062802 | 0.0 | 3.99 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.06 Other | | 0.1468 | | | 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: 59394 ave 59394 max 59394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59394 Ave neighs/atom = 512.017 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 : 1811871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811871 -1583.2779 -1583.2779 -2715.8264 608.64912 -123.97928 -8632.1491 -1583.2779 0 1811900 -1583.3198 -1583.3198 559.75838 1853.105 -310.56949 136.73962 -1583.3198 0 1812000 -1583.3242 -1583.3242 25.80169 101.90658 -22.126258 -2.3752537 -1583.3242 0 1812100 -1583.3242 -1583.3242 -10.388613 12.273028 -16.326464 -27.112403 -1583.3242 0 1812200 -1583.3242 -1583.3242 -0.42718642 0.085139444 -1.6948346 0.32813592 -1583.3242 0 1812300 -1583.3242 -1583.3242 0.56082575 -1.6249395 2.5188168 0.78860001 -1583.3242 0 1812400 -1583.3242 -1583.3242 -0.019698287 0.00054467038 0.0010505303 -0.060690062 -1583.3242 0 1812500 -1583.3242 -1583.3242 0.0049827228 0.010209876 0.0051372918 -0.00039899939 -1583.3242 0 1812600 -1583.3242 -1583.3242 -4.4194713e-05 -7.2972762e-06 -9.6454327e-05 -2.8832537e-05 -1583.3242 0 1812700 -1583.3242 -1583.3242 9.4769453e-08 3.1130356e-07 -1.8203806e-07 1.5504285e-07 -1583.3242 0 1812764 -1583.3242 -1583.3242 9.5714688e-09 1.2592431e-08 4.3622423e-08 -2.7500447e-08 -1583.3242 0 Loop time of 1.68415 on 1 procs for 893 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 = -1583.27785683 -1583.32423418 -1583.32423418 Force two-norm initial, final = 10.3373 7.55884e-11 Force max component initial, final = 9.96295 5.0331e-11 Final line search alpha, max atom move = 1 5.0331e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2229 | 1.2229 | 1.2229 | 0.0 | 72.61 Neigh | 0.23631 | 0.23631 | 0.23631 | 0.0 | 14.03 Comm | 0.064984 | 0.064984 | 0.064984 | 0.0 | 3.86 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.06 Other | | 0.1587 | | | 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: 59416 ave 59416 max 59416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59416 Ave neighs/atom = 512.207 Neighbor list builds = 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 : 1812764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812764 -1584.014 -1584.014 -3246.2442 581.18434 -126.65987 -10193.257 -1584.014 0 1812800 -1584.075 -1584.075 -441.85843 -1573.4361 -215.168 463.02882 -1584.075 0 1812900 -1584.0795 -1584.0795 -0.089171791 134.94922 -193.51331 58.296578 -1584.0795 0 1813000 -1584.0796 -1584.0796 1.472403 -45.893201 5.1762894 45.134121 -1584.0796 0 1813100 -1584.0796 -1584.0796 0.65676448 0.75286235 0.75694221 0.46048888 -1584.0796 0 1813200 -1584.0796 -1584.0796 -0.3222381 -0.74328856 -0.37095057 0.14752482 -1584.0796 0 1813300 -1584.0796 -1584.0796 -0.076302488 0.20700782 0.22233728 -0.65825256 -1584.0796 0 1813400 -1584.0796 -1584.0796 0.044943487 0.12405575 -0.0039131958 0.014687907 -1584.0796 0 1813446 -1584.0796 -1584.0796 0.19034111 0.12261576 0.1792787 0.26912886 -1584.0796 0 Loop time of 1.34689 on 1 procs for 682 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 = -1584.01395002 -1584.07963988 -1584.07963988 Force two-norm initial, final = 12.1956 0.000477879 Force max component initial, final = 11.7604 0.000310506 Final line search alpha, max atom move = 1 0.000310506 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91764 | 0.91764 | 0.91764 | 0.0 | 68.13 Neigh | 0.25402 | 0.25402 | 0.25402 | 0.0 | 18.86 Comm | 0.055804 | 0.055804 | 0.055804 | 0.0 | 4.14 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.06 Other | | 0.1185 | | | 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: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 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 : 1813446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813446 -1584.883 -1584.883 -3762.7988 503.82061 -161.73322 -11630.484 -1584.883 0 1813500 -1584.9658 -1584.9658 385.03688 301.00147 245.92017 608.18899 -1584.9658 0 1813600 -1584.9704 -1584.9704 -48.05017 -49.238597 -142.91568 48.003764 -1584.9704 0 1813700 -1584.9705 -1584.9705 -2.2427185 0.28503153 -5.0712404 -1.9419466 -1584.9705 0 1813800 -1584.9705 -1584.9705 -1.8756844 -3.7989351 -1.7296069 -0.098511131 -1584.9705 0 1813900 -1584.9705 -1584.9705 -0.45664289 -0.94876475 -0.51571827 0.094554356 -1584.9705 0 1814000 -1584.9705 -1584.9705 0.0025875232 -0.016083631 0.013378017 0.010468183 -1584.9705 0 1814100 -1584.9705 -1584.9705 -0.00092615854 0.010142177 0.014806843 -0.027727496 -1584.9705 0 1814149 -1584.9705 -1584.9705 -0.0043689214 -0.00081494309 -0.0071322776 -0.0051595435 -1584.9705 0 Loop time of 1.46348 on 1 procs for 703 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 = -1584.88298655 -1584.97049052 -1584.97049052 Force two-norm initial, final = 13.9099 1.04948e-05 Force max component initial, final = 13.4127 8.22157e-06 Final line search alpha, max atom move = 1 8.22157e-06 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96494 | 0.96494 | 0.96494 | 0.0 | 65.93 Neigh | 0.31229 | 0.31229 | 0.31229 | 0.0 | 21.34 Comm | 0.059824 | 0.059824 | 0.059824 | 0.0 | 4.09 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.05 Other | | 0.1255 | | | 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: 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 = 270 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 : 1814149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814149 -1585.8844 -1585.8844 -4223.3104 359.23015 -56.459014 -12972.702 -1585.8844 0 1814200 -1585.9892 -1585.9892 -271.02508 264.72281 23.404327 -1101.2024 -1585.9892 0 1814300 -1585.9946 -1585.9946 -25.376413 2.2601641 -28.896382 -49.493022 -1585.9946 0 1814400 -1585.9947 -1585.9947 -2.6756898 18.457386 -10.789949 -15.694507 -1585.9947 0 1814500 -1585.9947 -1585.9947 -1.4824163 -2.5540071 -1.0352101 -0.85803171 -1585.9947 0 1814600 -1585.9947 -1585.9947 0.39252871 0.22098286 0.4151106 0.54149268 -1585.9947 0 1814700 -1585.9947 -1585.9947 0.59143028 1.0380464 0.53015079 0.20609368 -1585.9947 0 1814798 -1585.9947 -1585.9947 0.11255273 0.098643141 0.10997697 0.1290381 -1585.9947 0 Loop time of 1.37074 on 1 procs for 649 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1585.88442039 -1585.99466465 -1585.99466465 Force two-norm initial, final = 15.5048 0.00031151 Force max component initial, final = 14.9531 0.000148741 Final line search alpha, max atom move = 1 0.000148741 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88812 | 0.88812 | 0.88812 | 0.0 | 64.79 Neigh | 0.30991 | 0.30991 | 0.30991 | 0.0 | 22.61 Comm | 0.056579 | 0.056579 | 0.056579 | 0.0 | 4.13 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.05 Other | | 0.1153 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 260 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814798 -1587.0049 -1587.0049 -4581.4117 111.1501 8.9974835 -13864.383 -1587.0049 0 1814800 -1587.0118 -1587.0118 -2143.4775 -3204.2088 -3228.5694 2.345715 -1587.0118 0 1814900 -1587.1346 -1587.1346 175.97998 349.00082 -3.6275465 182.56665 -1587.1346 0 1815000 -1587.1351 -1587.1351 -19.93472 4.376864 -40.76091 -23.420115 -1587.1351 0 1815100 -1587.1351 -1587.1351 -9.9709197 12.201243 -24.266369 -17.847634 -1587.1351 0 1815200 -1587.1351 -1587.1351 -0.85986939 -1.0228938 0.0088260808 -1.5655405 -1587.1351 0 1815300 -1587.1351 -1587.1351 -0.98226135 -0.58727458 -1.8856542 -0.47385522 -1587.1351 0 1815400 -1587.1351 -1587.1351 -0.30881034 -0.70490198 -0.17791552 -0.043613526 -1587.1351 0 1815500 -1587.1351 -1587.1351 -0.27585739 0.059016176 -0.32962317 -0.55696517 -1587.1351 0 1815600 -1587.1351 -1587.1351 0.068528775 0.049541624 0.078772784 0.077271918 -1587.1351 0 1815700 -1587.1351 -1587.1351 -0.0068117913 0.018047007 -0.076265086 0.037782704 -1587.1351 0 1815758 -1587.1351 -1587.1351 -0.0010566746 -0.004218959 0.0006695776 0.00037935772 -1587.1351 0 Loop time of 1.76754 on 1 procs for 960 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 = -1587.00486916 -1587.1351369 -1587.1351369 Force two-norm initial, final = 16.5784 1.16524e-05 Force max component initial, final = 15.9721 4.85697e-06 Final line search alpha, max atom move = 1 4.85697e-06 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2962 | 1.2962 | 1.2962 | 0.0 | 73.33 Neigh | 0.23759 | 0.23759 | 0.23759 | 0.0 | 13.44 Comm | 0.067958 | 0.067958 | 0.067958 | 0.0 | 3.84 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.06 Other | | 0.1644 | | | 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: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 208 Dangerous builds = 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 : 1815758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815758 -1588.2092 -1588.2092 -4784.9204 -318.12062 225.27744 -14261.918 -1588.2092 0 1815800 -1588.3446 -1588.3446 -384.78541 -109.89294 -692.58236 -351.88093 -1588.3446 0 1815900 -1588.3498 -1588.3498 -300.76113 -104.85534 -348.35195 -449.0761 -1588.3498 0 1816000 -1588.3504 -1588.3504 -11.187254 -18.120246 -13.122986 -2.31853 -1588.3504 0 1816100 -1588.3504 -1588.3504 4.2130263 5.7797878 1.1816634 5.6776276 -1588.3504 0 1816200 -1588.3504 -1588.3504 0.63342612 0.9362701 0.26742199 0.69658626 -1588.3504 0 1816300 -1588.3504 -1588.3504 0.28032664 0.59580353 -0.066442775 0.31161917 -1588.3504 0 1816363 -1588.3504 -1588.3504 -0.18543402 -0.12938527 -0.0024032895 -0.4245135 -1588.3504 0 Loop time of 1.3008 on 1 procs for 605 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 = -1588.20924797 -1588.35042585 -1588.35042585 Force two-norm initial, final = 17.0727 0.000598323 Force max component initial, final = 16.4205 0.000488797 Final line search alpha, max atom move = 1 0.000488797 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85276 | 0.85276 | 0.85276 | 0.0 | 65.56 Neigh | 0.28462 | 0.28462 | 0.28462 | 0.0 | 21.88 Comm | 0.05304 | 0.05304 | 0.05304 | 0.0 | 4.08 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.05 Other | | 0.1095 | | | 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: 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 = 241 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 : 1816363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816363 -1589.4274 -1589.4274 -4761.4195 -881.39916 481.24258 -13884.102 -1589.4274 0 1816400 -1589.5533 -1589.5533 -332.09153 306.48747 -1762.6842 459.92217 -1589.5533 0 1816500 -1589.5634 -1589.5634 8.5088453 -30.203521 266.30739 -210.57733 -1589.5634 0 1816600 -1589.5635 -1589.5635 -1.8405353 -1.5054018 -2.2931214 -1.7230827 -1589.5635 0 1816700 -1589.5635 -1589.5635 -17.84918 -32.721135 -14.631613 -6.1947917 -1589.5635 0 1816800 -1589.5635 -1589.5635 0.67440388 0.39195428 1.6579393 -0.026681911 -1589.5635 0 1816900 -1589.5635 -1589.5635 -0.21087107 1.416948 0.08602191 -2.1355831 -1589.5635 0 1817000 -1589.5635 -1589.5635 0.003940369 0.0028119096 -0.025660167 0.034669364 -1589.5635 0 1817100 -1589.5635 -1589.5635 4.878462e-05 -0.0011935324 -0.00063858597 0.0019784722 -1589.5635 0 1817200 -1589.5635 -1589.5635 2.4770001e-05 6.9602862e-06 4.095931e-05 2.6390408e-05 -1589.5635 0 1817300 -1589.5635 -1589.5635 2.157754e-08 -2.2463733e-07 1.1583704e-07 1.7353291e-07 -1589.5635 0 1817327 -1589.5635 -1589.5635 -3.0368871e-08 -2.2352648e-08 -4.1573168e-08 -2.7180796e-08 -1589.5635 0 Loop time of 1.80281 on 1 procs for 964 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 = -1589.42744411 -1589.56348401 -1589.56348401 Force two-norm initial, final = 16.665 9.16055e-11 Force max component initial, final = 15.9761 4.78114e-11 Final line search alpha, max atom move = 1 4.78114e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.327 | 1.327 | 1.327 | 0.0 | 73.61 Neigh | 0.236 | 0.236 | 0.236 | 0.0 | 13.09 Comm | 0.069561 | 0.069561 | 0.069561 | 0.0 | 3.86 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.02 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.06 Other | | 0.1689 | | | 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: 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 = 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 : 1817327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817327 -1590.5473 -1590.5473 -4335.7032 -1527.4695 914.59857 -12394.239 -1590.5473 0 1817400 -1590.6535 -1590.6535 -187.32881 -251.23695 -114.02574 -196.72374 -1590.6535 0 1817500 -1590.6549 -1590.6549 100.20599 254.9316 16.891256 28.79511 -1590.6549 0 1817600 -1590.6549 -1590.6549 5.8019231 6.6456378 24.91943 -14.159299 -1590.6549 0 1817700 -1590.6549 -1590.6549 2.6543317 -1.4195297 4.2902816 5.0922431 -1590.6549 0 1817800 -1590.6549 -1590.6549 -1.8105819 -2.2464979 0.30339476 -3.4886425 -1590.6549 0 1817900 -1590.6549 -1590.6549 0.021819821 0.071502145 0.013855484 -0.019898166 -1590.6549 0 1818000 -1590.6549 -1590.6549 0.015141089 0.023792354 -0.0019904155 0.023621328 -1590.6549 0 1818100 -1590.6549 -1590.6549 1.5262192e-05 -0.00023786805 -0.00010640444 0.00039005906 -1590.6549 0 1818200 -1590.6549 -1590.6549 1.767139e-06 -8.0512904e-06 4.5596409e-06 8.7930666e-06 -1590.6549 0 1818231 -1590.6549 -1590.6549 -2.673328e-08 2.3251771e-07 -2.8124955e-07 -3.1467998e-08 -1590.6549 0 Loop time of 1.81046 on 1 procs for 904 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 = -1590.54731628 -1590.65492877 -1590.65492877 Force two-norm initial, final = 14.9836 6.75886e-10 Force max component initial, final = 14.2537 3.23279e-10 Final line search alpha, max atom move = 1 3.23279e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2785 | 1.2785 | 1.2785 | 0.0 | 70.62 Neigh | 0.29208 | 0.29208 | 0.29208 | 0.0 | 16.13 Comm | 0.071328 | 0.071328 | 0.071328 | 0.0 | 3.94 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.06 Other | | 0.1673 | | | 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: 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 = 253 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818231 -1591.4145 -1591.4145 -3300.3266 -2148.1918 1474.7352 -9227.5234 -1591.4145 0 1818300 -1591.4726 -1591.4726 -127.57539 4.1918278 -709.23781 322.3198 -1591.4726 0 1818400 -1591.4743 -1591.4743 11.266363 77.318015 -31.05258 -12.466346 -1591.4743 0 1818500 -1591.4744 -1591.4744 -2.7039998 56.727943 -26.16187 -38.678072 -1591.4744 0 1818600 -1591.4744 -1591.4744 11.159989 7.7935898 13.154341 12.532037 -1591.4744 0 1818700 -1591.4744 -1591.4744 -1.01889 -1.7346523 -0.95543627 -0.36658147 -1591.4744 0 1818800 -1591.4744 -1591.4744 0.52561947 -0.055064685 0.62429497 1.0076281 -1591.4744 0 1818900 -1591.4744 -1591.4744 -0.025737244 -0.0034649794 -0.01449614 -0.059250612 -1591.4744 0 1819000 -1591.4744 -1591.4744 -0.0047289043 -0.0058571142 -0.0013709299 -0.0069586688 -1591.4744 0 1819100 -1591.4744 -1591.4744 -7.064786e-05 -7.0493377e-05 -5.1963416e-05 -8.9486787e-05 -1591.4744 0 1819200 -1591.4744 -1591.4744 5.7020277e-07 7.8830612e-07 8.6934302e-07 5.2959171e-08 -1591.4744 0 1819204 -1591.4744 -1591.4744 -8.8394192e-07 -5.2731423e-07 -8.8604208e-07 -1.2384694e-06 -1591.4744 0 Loop time of 1.9593 on 1 procs for 973 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 = -1591.41449683 -1591.47439358 -1591.47439358 Force two-norm initial, final = 11.4633 1.85441e-09 Force max component initial, final = 10.6069 1.42372e-09 Final line search alpha, max atom move = 1 1.42372e-09 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3735 | 1.3735 | 1.3735 | 0.0 | 70.10 Neigh | 0.3295 | 0.3295 | 0.3295 | 0.0 | 16.82 Comm | 0.077417 | 0.077417 | 0.077417 | 0.0 | 3.95 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.01 Modify | 0.0013413 | 0.0013413 | 0.0013413 | 0.0 | 0.07 Other | | 0.1773 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 280 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 : 1819204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819204 -1591.8826 -1591.8826 -1836.8381 -2785.5989 2157.2255 -4882.141 -1591.8826 0 1819300 -1591.8988 -1591.8988 -11.543173 70.780967 -7.842756 -97.567731 -1591.8988 0 1819400 -1591.899 -1591.899 6.2483368 37.013282 -60.678332 42.41006 -1591.899 0 1819500 -1591.899 -1591.899 0.92501534 -2.7191839 -0.25002868 5.7442586 -1591.899 0 1819600 -1591.899 -1591.899 -0.60688838 0.39187548 -2.2582279 0.04568725 -1591.899 0 1819700 -1591.899 -1591.899 -0.0503297 -0.055711785 -0.054986944 -0.040290372 -1591.899 0 1819800 -1591.899 -1591.899 -0.0032807395 -0.0015264332 -0.0010360894 -0.0072796957 -1591.899 0 1819900 -1591.899 -1591.899 -0.0011509466 -0.0016399525 -0.0015009096 -0.00031197763 -1591.899 0 1819924 -1591.899 -1591.899 0.00036747667 0.00034672323 0.00027047627 0.00048523051 -1591.899 0 Loop time of 1.34624 on 1 procs for 720 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 = -1591.88255076 -1591.89897638 -1591.89897638 Force two-norm initial, final = 7.11674 1.82814e-06 Force max component initial, final = 5.61001 5.57596e-07 Final line search alpha, max atom move = 1 5.57596e-07 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96483 | 0.96483 | 0.96483 | 0.0 | 71.67 Neigh | 0.20644 | 0.20644 | 0.20644 | 0.0 | 15.33 Comm | 0.052504 | 0.052504 | 0.052504 | 0.0 | 3.90 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.06 Other | | 0.1215 | | | 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: 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 = 176 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819924 -1591.8996 -1591.8996 -158.77839 -3055.9818 2761.1456 -181.49895 -1591.8996 0 1820000 -1591.9002 -1591.9002 0.21276873 0.34055013 0.34069586 -0.042939799 -1591.9002 0 1820100 -1591.9002 -1591.9002 0.13725331 0.27737119 -0.00073281033 0.13512156 -1591.9002 0 1820200 -1591.9002 -1591.9002 0.22277924 0.41725505 0.20279733 0.048285343 -1591.9002 0 1820253 -1591.9002 -1591.9002 -0.41946622 -0.60028796 -0.44060862 -0.21750209 -1591.9002 0 Loop time of 0.549336 on 1 procs for 329 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.89955137 -1591.90023451 -1591.90023451 Force two-norm initial, final = 4.73644 0.00106104 Force max component initial, final = 3.51096 0.000689793 Final line search alpha, max atom move = 1 0.000689793 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44032 | 0.44032 | 0.44032 | 0.0 | 80.15 Neigh | 0.033051 | 0.033051 | 0.033051 | 0.0 | 6.02 Comm | 0.020181 | 0.020181 | 0.020181 | 0.0 | 3.67 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.07 Other | | 0.05536 | | | 10.08 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: 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 = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1820253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820253 -1591.5445 -1591.5445 1525.3679 -2917.727 3153.8566 4339.9741 -1591.5445 0 1820300 -1591.5563 -1591.5563 200.66199 653.19836 -474.08975 422.87736 -1591.5563 0 1820400 -1591.5568 -1591.5568 -59.550811 -11.017049 -165.01695 -2.6184395 -1591.5568 0 1820500 -1591.5569 -1591.5569 -2.6927868 -1.3880993 -1.4716924 -5.2185687 -1591.5569 0 1820600 -1591.5569 -1591.5569 0.7004945 -0.4948981 1.6571277 0.9392539 -1591.5569 0 1820700 -1591.5569 -1591.5569 0.030527408 -0.18535891 -0.22123665 0.49817778 -1591.5569 0 1820800 -1591.5569 -1591.5569 -0.025360298 -0.16024781 0.22691057 -0.14274365 -1591.5569 0 1820900 -1591.5569 -1591.5569 0.039395978 0.14073716 0.062680766 -0.085229991 -1591.5569 0 1821000 -1591.5569 -1591.5569 0.0060098903 0.0070121505 0.01060263 0.00041489059 -1591.5569 0 1821100 -1591.5569 -1591.5569 -0.004636082 -0.015200645 0.002564499 -0.0012721004 -1591.5569 0 1821200 -1591.5569 -1591.5569 0.012011044 0.022529618 0.0058986017 0.0076049135 -1591.5569 0 1821300 -1591.5569 -1591.5569 0.0035314626 0.0018559439 0.0027349777 0.006003466 -1591.5569 0 1821400 -1591.5569 -1591.5569 -0.0026930759 -0.0044289244 -0.0009245986 -0.0027257047 -1591.5569 0 1821500 -1591.5569 -1591.5569 -5.0819552e-05 -0.0011791089 0.0010451777 -1.8527472e-05 -1591.5569 0 1821543 -1591.5569 -1591.5569 9.9943752e-05 0.00029670098 -9.7375489e-05 0.00010050576 -1591.5569 0 Loop time of 2.36998 on 1 procs for 1290 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 = -1591.54452789 -1591.55688055 -1591.55688055 Force two-norm initial, final = 7.1728 4.41856e-07 Force max component initial, final = 4.98605 3.40996e-07 Final line search alpha, max atom move = 1 3.40996e-07 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8268 | 1.8268 | 1.8268 | 0.0 | 77.08 Neigh | 0.21402 | 0.21402 | 0.21402 | 0.0 | 9.03 Comm | 0.089671 | 0.089671 | 0.089671 | 0.0 | 3.78 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.01 Modify | 0.0014539 | 0.0014539 | 0.0014539 | 0.0 | 0.06 Other | | 0.2377 | | | 10.03 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: 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 = 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 : 1821543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821543 -1592.0486 -1592.0486 -2191.1973 -437.95921 -193.34473 -5942.2878 -1592.0486 0 1821600 -1592.0715 -1592.0715 61.259277 195.59828 159.65593 -171.47638 -1592.0715 0 1821700 -1592.0723 -1592.0723 -29.048277 -115.19084 37.342278 -9.2962739 -1592.0723 0 1821800 -1592.0723 -1592.0723 -4.7492898 -1.3665778 -2.2463193 -10.634972 -1592.0723 0 1821900 -1592.0723 -1592.0723 2.8078535 3.4873562 0.03432244 4.9018818 -1592.0723 0 1822000 -1592.0723 -1592.0723 -0.25441364 0.39388289 -1.5863028 0.42917898 -1592.0723 0 1822071 -1592.0723 -1592.0723 -0.00073102328 -0.28037566 0.21566617 0.062516423 -1592.0723 0 Loop time of 1.0957 on 1 procs for 528 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 = -1592.04857888 -1592.0723436 -1592.0723436 Force two-norm initial, final = 7.14158 0.00042714 Force max component initial, final = 6.82785 0.000322087 Final line search alpha, max atom move = 1 0.000322087 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73122 | 0.73122 | 0.73122 | 0.0 | 66.74 Neigh | 0.22634 | 0.22634 | 0.22634 | 0.0 | 20.66 Comm | 0.04402 | 0.04402 | 0.04402 | 0.0 | 4.02 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.05 Other | | 0.09339 | | | 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: 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 = 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 : 1822071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822071 -1591.5671 -1591.5671 2129.4279 -2975.0984 3422.8102 5940.5718 -1591.5671 0 1822100 -1591.5874 -1591.5874 -316.58686 -192.77322 216.41012 -973.39748 -1591.5874 0 1822200 -1591.5898 -1591.5898 7.5392048 2.4248208 -29.618635 49.811428 -1591.5898 0 1822300 -1591.5899 -1591.5899 5.5342131 8.3915689 4.1682197 4.0428507 -1591.5899 0 1822400 -1591.5899 -1591.5899 -2.2025894 -3.1631237 -0.56733558 -2.8773089 -1591.5899 0 1822500 -1591.5899 -1591.5899 4.7403503 4.1666415 8.9128792 1.1415303 -1591.5899 0 1822600 -1591.5899 -1591.5899 0.097967184 0.55866681 -0.10617547 -0.15858979 -1591.5899 0 1822700 -1591.5899 -1591.5899 0.030953967 0.14940376 -0.023923036 -0.032618818 -1591.5899 0 1822800 -1591.5899 -1591.5899 -0.00093371223 0.01489944 0.0059915637 -0.02369214 -1591.5899 0 1822900 -1591.5899 -1591.5899 3.2258262e-05 0.00081670787 -0.00049433168 -0.0002256014 -1591.5899 0 1822913 -1591.5899 -1591.5899 -0.00072818357 -0.00071322116 -0.00081645667 -0.00065487287 -1591.5899 0 Loop time of 1.57259 on 1 procs for 842 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 = -1591.56714554 -1591.58993317 -1591.58993317 Force two-norm initial, final = 8.83393 1.46336e-06 Force max component initial, final = 6.82442 9.37958e-07 Final line search alpha, max atom move = 1 9.37958e-07 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.142 | 1.142 | 1.142 | 0.0 | 72.62 Neigh | 0.22525 | 0.22525 | 0.22525 | 0.0 | 14.32 Comm | 0.061213 | 0.061213 | 0.061213 | 0.0 | 3.89 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.0013916 | 0.0013916 | 0.0013916 | 0.0 | 0.09 Other | | 0.1425 | | | 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: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 198 Dangerous builds = 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 : 1822913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822913 -1590.9654 -1590.9654 2769.5596 -2521.6661 3241.7143 7588.6306 -1590.9654 0 1823000 -1590.9992 -1590.9992 32.645229 -92.699495 136.54159 54.093591 -1590.9992 0 1823100 -1590.9995 -1590.9995 1.7738034 3.1607244 5.5623242 -3.4016385 -1590.9995 0 1823200 -1590.9995 -1590.9995 4.5386206 0.80104342 39.94774 -27.132921 -1590.9995 0 1823300 -1590.9995 -1590.9995 0.54468765 0.52266478 1.5142282 -0.40282999 -1590.9995 0 1823400 -1590.9995 -1590.9995 -5.6932645 -4.396837 -6.5735597 -6.1093969 -1590.9995 0 1823441 -1590.9995 -1590.9995 -0.24439351 -0.41327081 -0.10443598 -0.21547376 -1590.9995 0 Loop time of 1.111 on 1 procs for 528 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 = -1590.96536529 -1590.99950459 -1590.99950459 Force two-norm initial, final = 10.2431 0.000631581 Force max component initial, final = 8.71937 0.000475055 Final line search alpha, max atom move = 1 0.000475055 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71639 | 0.71639 | 0.71639 | 0.0 | 64.48 Neigh | 0.25825 | 0.25825 | 0.25825 | 0.0 | 23.24 Comm | 0.04521 | 0.04521 | 0.04521 | 0.0 | 4.07 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.05 Other | | 0.09045 | | | 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: 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 = 225 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823441 -1590.3724 -1590.3724 2787.8439 -2096.3609 2810.6735 7649.2192 -1590.3724 0 1823500 -1590.406 -1590.406 267.85753 500.57934 102.88296 200.11029 -1590.406 0 1823600 -1590.4067 -1590.4067 -5.2646583 -6.1432023 5.9113674 -15.56214 -1590.4067 0 1823700 -1590.4067 -1590.4067 -1.5662042 -3.2304403 -2.7002044 1.232032 -1590.4067 0 1823800 -1590.4067 -1590.4067 -1.4554598 -1.168372 -0.11588824 -3.0821193 -1590.4067 0 1823900 -1590.4067 -1590.4067 -0.68532374 -1.9416171 -0.17338004 0.059025954 -1590.4067 0 1824000 -1590.4067 -1590.4067 0.090062611 -0.053286222 0.072343832 0.25113022 -1590.4067 0 1824100 -1590.4067 -1590.4067 -0.18882283 -0.061356489 -0.32026031 -0.18485168 -1590.4067 0 1824200 -1590.4067 -1590.4067 0.26040831 0.094210781 0.283547 0.40346715 -1590.4067 0 1824300 -1590.4067 -1590.4067 0.0092038925 0.0042001899 0.011920174 0.011491314 -1590.4067 0 1824400 -1590.4067 -1590.4067 -0.00086481878 -0.0019381655 0.00061732197 -0.0012736128 -1590.4067 0 1824500 -1590.4067 -1590.4067 -4.2750219e-06 0.00064913076 -0.00011424849 -0.00054770734 -1590.4067 0 1824600 -1590.4067 -1590.4067 2.404435e-09 9.5411213e-09 5.1346994e-08 -5.3674811e-08 -1590.4067 0 1824662 -1590.4067 -1590.4067 -7.7244514e-09 8.9397947e-10 -1.429102e-08 -9.7763133e-09 -1590.4067 0 Loop time of 2.23935 on 1 procs for 1221 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 = -1590.37241917 -1590.40672528 -1590.40672528 Force two-norm initial, final = 10.0116 5.96131e-11 Force max component initial, final = 8.7912 1.64275e-11 Final line search alpha, max atom move = 1 1.64275e-11 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7356 | 1.7356 | 1.7356 | 0.0 | 77.50 Neigh | 0.1976 | 0.1976 | 0.1976 | 0.0 | 8.82 Comm | 0.083047 | 0.083047 | 0.083047 | 0.0 | 3.71 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.01 Modify | 0.0013742 | 0.0013742 | 0.0013742 | 0.0 | 0.06 Other | | 0.2214 | | | 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: 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 = 164 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 : 1824662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824662 -1589.8516 -1589.8516 2442.5084 -1690.6226 2274.2787 6743.869 -1589.8516 0 1824700 -1589.8769 -1589.8769 -398.90028 -228.57847 -464.90067 -503.22171 -1589.8769 0 1824800 -1589.8787 -1589.8787 -8.5124862 -9.0694455 -11.541196 -4.9268169 -1589.8787 0 1824900 -1589.8788 -1589.8788 8.6966513 13.827056 -10.893957 23.156856 -1589.8788 0 1825000 -1589.8788 -1589.8788 3.7364926 3.1720699 4.4774896 3.5599184 -1589.8788 0 1825100 -1589.8788 -1589.8788 -5.4787055 -4.3724152 -7.8624802 -4.2012211 -1589.8788 0 1825171 -1589.8788 -1589.8788 0.1233115 0.31465798 0.31115043 -0.2558739 -1589.8788 0 Loop time of 1.08133 on 1 procs for 509 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 = -1589.85160375 -1589.8787794 -1589.8787794 Force two-norm initial, final = 8.7175 0.000646272 Force max component initial, final = 7.7527 0.000361848 Final line search alpha, max atom move = 1 0.000361848 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72521 | 0.72521 | 0.72521 | 0.0 | 67.07 Neigh | 0.2193 | 0.2193 | 0.2193 | 0.0 | 20.28 Comm | 0.043536 | 0.043536 | 0.043536 | 0.0 | 4.03 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.06 Other | | 0.09255 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 181 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1825171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825171 -1589.4379 -1589.4379 2003.1321 -1179.1736 1747.0434 5441.5266 -1589.4379 0 1825200 -1589.4535 -1589.4535 18.986869 -148.39366 124.84762 80.506647 -1589.4535 0 1825300 -1589.4553 -1589.4553 147.26232 230.39267 40.918316 170.47598 -1589.4553 0 1825400 -1589.4555 -1589.4555 -1.8692835 -2.4864289 -0.3814756 -2.7399461 -1589.4555 0 1825500 -1589.4555 -1589.4555 0.50141697 -0.058355939 1.5842256 -0.021618689 -1589.4555 0 1825599 -1589.4555 -1589.4555 -0.16315184 -0.078561676 -0.15798796 -0.25290588 -1589.4555 0 Loop time of 0.910534 on 1 procs for 428 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 = -1589.43790485 -1589.45545821 -1589.45545821 Force two-norm initial, final = 6.95639 0.000392693 Force max component initial, final = 6.25703 0.000290801 Final line search alpha, max atom move = 1 0.000290801 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60125 | 0.60125 | 0.60125 | 0.0 | 66.03 Neigh | 0.19343 | 0.19343 | 0.19343 | 0.0 | 21.24 Comm | 0.037372 | 0.037372 | 0.037372 | 0.0 | 4.10 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.05 Other | | 0.07789 | | | 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: 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 = 164 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1825599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825599 -1589.1486 -1589.1486 1363.3917 -867.39402 1154.0084 3803.5608 -1589.1486 0 1825600 -1589.149 -1589.149 -912.91121 -1294.3229 -753.47067 -690.94005 -1589.149 0 1825700 -1589.1572 -1589.1572 50.977162 23.79298 99.28713 29.851376 -1589.1572 0 1825800 -1589.1572 -1589.1572 -3.5249568 -2.1440157 -6.7342351 -1.6966196 -1589.1572 0 1825900 -1589.1573 -1589.1573 1.7941948 2.5514092 1.2090718 1.6221033 -1589.1573 0 1826000 -1589.1573 -1589.1573 0.46028873 0.13576205 0.60224612 0.64285802 -1589.1573 0 1826100 -1589.1573 -1589.1573 -0.10136274 -0.1909433 -0.06318584 -0.049959077 -1589.1573 0 1826200 -1589.1573 -1589.1573 0.036901214 0.170203 -0.084422906 0.024923546 -1589.1573 0 1826300 -1589.1573 -1589.1573 0.0082266909 -0.052079649 0.078295389 -0.0015356674 -1589.1573 0 1826400 -1589.1573 -1589.1573 0.00027967835 0.00026907769 0.00034253786 0.0002274195 -1589.1573 0 1826500 -1589.1573 -1589.1573 7.4921472e-06 1.575042e-05 -3.8721017e-06 1.0598123e-05 -1589.1573 0 1826583 -1589.1573 -1589.1573 6.3345175e-08 1.2313323e-07 3.569872e-08 3.1203569e-08 -1589.1573 0 Loop time of 1.83472 on 1 procs for 984 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 = -1589.1485612 -1589.15725128 -1589.15725128 Force two-norm initial, final = 4.85126 2.34513e-10 Force max component initial, final = 4.37444 1.41639e-10 Final line search alpha, max atom move = 1 1.41639e-10 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3704 | 1.3704 | 1.3704 | 0.0 | 74.69 Neigh | 0.21923 | 0.21923 | 0.21923 | 0.0 | 11.95 Comm | 0.069397 | 0.069397 | 0.069397 | 0.0 | 3.78 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.01 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.06 Other | | 0.1743 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1826583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826583 -1588.9921 -1588.9921 736.24049 -469.09335 607.67871 2070.1361 -1588.9921 0 1826600 -1588.9944 -1588.9944 -24.94156 84.98909 -398.541 238.72723 -1588.9944 0 1826700 -1588.9947 -1588.9947 -24.392542 3.2611616 -47.345914 -29.092873 -1588.9947 0 1826800 -1588.9948 -1588.9948 -0.92859017 -2.9068499 0.15589505 -0.03481567 -1588.9948 0 1826900 -1588.9948 -1588.9948 0.12771751 2.0848681 -1.0996065 -0.60210907 -1588.9948 0 1827000 -1588.9948 -1588.9948 -0.29212111 -0.37594329 -0.18824275 -0.31217729 -1588.9948 0 1827100 -1588.9948 -1588.9948 -0.068275577 -0.01772299 -0.12393291 -0.063170834 -1588.9948 0 1827200 -1588.9948 -1588.9948 0.015817255 0.10000777 -0.085666472 0.033110468 -1588.9948 0 1827300 -1588.9948 -1588.9948 0.00087257811 0.0016100462 -5.236871e-05 0.0010600569 -1588.9948 0 1827400 -1588.9948 -1588.9948 7.1584319e-06 4.0965634e-05 1.1593002e-05 -3.108334e-05 -1588.9948 0 1827500 -1588.9948 -1588.9948 6.9410926e-07 2.2184385e-06 -8.7127798e-07 7.351673e-07 -1588.9948 0 1827596 -1588.9948 -1588.9948 7.6627742e-09 -1.6809212e-08 2.0833963e-09 3.7714139e-08 -1588.9948 0 Loop time of 1.83733 on 1 procs for 1013 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 = -1588.99214894 -1588.99475808 -1588.99475808 Force two-norm initial, final = 2.63332 1.15642e-10 Force max component initial, final = 2.38117 4.33802e-11 Final line search alpha, max atom move = 1 4.33802e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4391 | 1.4391 | 1.4391 | 0.0 | 78.33 Neigh | 0.14207 | 0.14207 | 0.14207 | 0.0 | 7.73 Comm | 0.06843 | 0.06843 | 0.06843 | 0.0 | 3.72 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.02 Modify | 0.0012119 | 0.0012119 | 0.0012119 | 0.0 | 0.07 Other | | 0.1862 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1827596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827596 -1588.9716 -1588.9716 167.23417 -45.153234 178.53074 368.32501 -1588.9716 0 1827600 -1588.9716 -1588.9716 -146.88285 -316.00718 -246.76614 122.12478 -1588.9716 0 1827700 -1588.9717 -1588.9717 -6.3151602 -6.139978 -15.490708 2.6852057 -1588.9717 0 1827800 -1588.9717 -1588.9717 -0.075302914 -0.13927549 -0.032317853 -0.054315402 -1588.9717 0 1827900 -1588.9717 -1588.9717 -0.21304403 -0.0055238813 -0.50365798 -0.12995024 -1588.9717 0 1828000 -1588.9717 -1588.9717 -3.7717579e-05 -3.5185144e-05 -2.5479614e-05 -5.2487979e-05 -1588.9717 0 1828006 -1588.9717 -1588.9717 -5.230727e-06 3.3910147e-05 -1.9794567e-05 -2.9807761e-05 -1588.9717 0 Loop time of 0.775781 on 1 procs for 410 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 = -1588.97158514 -1588.97165545 -1588.97165545 Force two-norm initial, final = 0.486042 2.63922e-07 Force max component initial, final = 0.423697 4.58507e-08 Final line search alpha, max atom move = 1 4.58507e-08 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56986 | 0.56986 | 0.56986 | 0.0 | 73.46 Neigh | 0.1026 | 0.1026 | 0.1026 | 0.0 | 13.23 Comm | 0.030413 | 0.030413 | 0.030413 | 0.0 | 3.92 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.06 Other | | 0.0723 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 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 = 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 : 1828006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828006 -1589.0873 -1589.0873 -569.15218 223.07677 -443.76526 -1486.7681 -1589.0873 0 1828100 -1589.0886 -1589.0886 -10.804688 -4.9947279 -0.21690337 -27.202434 -1589.0886 0 1828200 -1589.0886 -1589.0886 -6.5297673 -0.2750579 -11.235845 -8.0783996 -1589.0886 0 1828300 -1589.0886 -1589.0886 -1.7164706 -6.3884882 3.5411992 -2.3021228 -1589.0886 0 1828400 -1589.0886 -1589.0886 -0.13038644 -0.20620661 -0.15420841 -0.030744284 -1589.0886 0 1828500 -1589.0886 -1589.0886 -0.0038286091 -0.0072626607 0.0057707824 -0.009993949 -1589.0886 0 1828558 -1589.0886 -1589.0886 -3.9688126e-05 -0.00010302599 -9.6394088e-05 8.0355701e-05 -1589.0886 0 Loop time of 1.05496 on 1 procs for 552 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 = -1589.08733035 -1589.08862961 -1589.08862961 Force two-norm initial, final = 1.86496 5.88079e-07 Force max component initial, final = 1.71031 1.18508e-07 Final line search alpha, max atom move = 1 1.18508e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75955 | 0.75955 | 0.75955 | 0.0 | 72.00 Neigh | 0.15666 | 0.15666 | 0.15666 | 0.0 | 14.85 Comm | 0.042047 | 0.042047 | 0.042047 | 0.0 | 3.99 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.06 Other | | 0.09596 | | | 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: 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 = 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 : 1828558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828558 -1589.3374 -1589.3374 -1086.0181 723.99104 -911.76184 -3070.2835 -1589.3374 0 1828600 -1589.343 -1589.343 -120.09321 53.394211 -329.8005 -83.873335 -1589.343 0 1828700 -1589.3434 -1589.3434 0.14275332 -7.8786164 17.888781 -9.5819044 -1589.3434 0 1828800 -1589.3434 -1589.3434 -4.9285524 -5.4247707 -8.2519115 -1.1089751 -1589.3434 0 1828900 -1589.3434 -1589.3434 0.1186416 -0.062192151 0.1899382 0.22817876 -1589.3434 0 1829000 -1589.3434 -1589.3434 0.21781725 -0.0090552067 0.24556379 0.41694316 -1589.3434 0 1829100 -1589.3434 -1589.3434 -0.00098075164 0.012687836 -0.0015561991 -0.014073892 -1589.3434 0 1829200 -1589.3434 -1589.3434 -0.00096840171 -0.0037597818 0.00014092633 0.00071365029 -1589.3434 0 1829300 -1589.3434 -1589.3434 0.00027143281 0.00016937991 0.0004076412 0.00023727734 -1589.3434 0 1829369 -1589.3434 -1589.3434 -8.732691e-08 -5.5084407e-07 -4.0736415e-07 6.9622749e-07 -1589.3434 0 Loop time of 1.52748 on 1 procs for 811 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.3374393 -1589.34340403 -1589.34340403 Force two-norm initial, final = 3.91331 1.22136e-09 Force max component initial, final = 3.53171 8.00874e-10 Final line search alpha, max atom move = 1 8.00874e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1629 | 1.1629 | 1.1629 | 0.0 | 76.13 Neigh | 0.15664 | 0.15664 | 0.15664 | 0.0 | 10.25 Comm | 0.056784 | 0.056784 | 0.056784 | 0.0 | 3.72 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.06 Other | | 0.1499 | | | 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: 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 = 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 : 1829369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829369 -1589.7146 -1589.7146 -1627.6484 1074.1499 -1401.2512 -4555.844 -1589.7146 0 1829400 -1589.7271 -1589.7271 -81.946348 -101.15608 -97.179708 -47.50326 -1589.7271 0 1829500 -1589.728 -1589.728 -5.5243985 -14.460638 29.007963 -31.12052 -1589.728 0 1829600 -1589.728 -1589.728 -5.0313308 -2.4688399 11.069771 -23.694923 -1589.728 0 1829700 -1589.7281 -1589.7281 -0.6566227 -0.58181168 -0.83432686 -0.55372954 -1589.7281 0 1829800 -1589.7281 -1589.7281 -0.027527934 0.095207616 1.0752837 -1.2530751 -1589.7281 0 1829900 -1589.7281 -1589.7281 0.1891142 0.36217225 0.06271522 0.14245514 -1589.7281 0 1830000 -1589.7281 -1589.7281 -0.11316229 -0.16175259 0.090431292 -0.26816557 -1589.7281 0 1830049 -1589.7281 -1589.7281 0.0084291034 0.057311732 0.029040573 -0.061064995 -1589.7281 0 Loop time of 1.36605 on 1 procs for 680 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 = -1589.71459358 -1589.72805213 -1589.72805213 Force two-norm initial, final = 5.82398 0.000132386 Force max component initial, final = 5.23993 7.0236e-05 Final line search alpha, max atom move = 1 7.0236e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95369 | 0.95369 | 0.95369 | 0.0 | 69.81 Neigh | 0.23515 | 0.23515 | 0.23515 | 0.0 | 17.21 Comm | 0.053959 | 0.053959 | 0.053959 | 0.0 | 3.95 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.06 Other | | 0.1223 | | | 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: 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 = 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 : 1830049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830049 -1590.2034 -1590.2034 -2136.424 1356.2023 -1899.896 -5865.5785 -1590.2034 0 1830100 -1590.2251 -1590.2251 -13.029773 114.36006 174.92802 -328.3774 -1590.2251 0 1830200 -1590.2259 -1590.2259 -82.027676 -201.78282 -109.76078 65.460572 -1590.2259 0 1830300 -1590.2259 -1590.2259 -0.33779104 0.40841941 -1.5491707 0.12737818 -1590.2259 0 1830400 -1590.2259 -1590.2259 0.39584345 0.0081683144 -0.11831576 1.2976778 -1590.2259 0 1830500 -1590.2259 -1590.2259 0.76778738 -0.85484116 1.0452463 2.112957 -1590.2259 0 1830600 -1590.2259 -1590.2259 0.43202882 0.13815563 0.76783406 0.39009676 -1590.2259 0 1830700 -1590.2259 -1590.2259 0.12636022 0.21258866 0.13277359 0.033718421 -1590.2259 0 1830800 -1590.2259 -1590.2259 -0.0054690534 -0.011402476 -0.00028818373 -0.0047165008 -1590.2259 0 1830900 -1590.2259 -1590.2259 -7.1592006e-06 -6.0545285e-06 -9.3000039e-06 -6.1230692e-06 -1590.2259 0 1830971 -1590.2259 -1590.2259 -1.1105789e-07 -2.2182374e-07 -7.5188883e-08 -3.6161041e-08 -1590.2259 0 Loop time of 1.72308 on 1 procs for 922 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 = -1590.20340226 -1590.22593213 -1590.22593213 Force two-norm initial, final = 7.5199 3.70532e-10 Force max component initial, final = 6.74517 2.5501e-10 Final line search alpha, max atom move = 1 2.5501e-10 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.288 | 1.288 | 1.288 | 0.0 | 74.75 Neigh | 0.20551 | 0.20551 | 0.20551 | 0.0 | 11.93 Comm | 0.065399 | 0.065399 | 0.065399 | 0.0 | 3.80 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.06 Other | | 0.1629 | | | 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: 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 = 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 : 1830971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830971 -1590.7754 -1590.7754 -2367.8657 1778.5729 -2318.988 -6563.182 -1590.7754 0 1831000 -1590.8029 -1590.8029 90.814654 38.959123 423.19427 -189.70943 -1590.8029 0 1831100 -1590.8055 -1590.8055 221.56531 321.01459 68.215118 275.46623 -1590.8055 0 1831200 -1590.8056 -1590.8056 -3.4701025 0.62241297 -1.5547138 -9.4780066 -1590.8056 0 1831300 -1590.8056 -1590.8056 0.96263046 8.3688572 -3.6656683 -1.8152975 -1590.8056 0 1831400 -1590.8056 -1590.8056 -0.14812081 1.0462859 1.2303957 -2.7210441 -1590.8056 0 1831500 -1590.8056 -1590.8056 -0.17419118 -0.092381409 -0.28649097 -0.14370118 -1590.8056 0 1831600 -1590.8056 -1590.8056 0.014629981 0.018707555 0.0049646173 0.020217771 -1590.8056 0 1831611 -1590.8056 -1590.8056 -0.00058111022 -0.00074419639 0.0005908513 -0.0015899856 -1590.8056 0 Loop time of 1.29794 on 1 procs for 640 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 = -1590.77543914 -1590.80556886 -1590.80556886 Force two-norm initial, final = 8.56345 3.00872e-06 Force max component initial, final = 7.54567 1.82809e-06 Final line search alpha, max atom move = 1 1.82809e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89924 | 0.89924 | 0.89924 | 0.0 | 69.28 Neigh | 0.22958 | 0.22958 | 0.22958 | 0.0 | 17.69 Comm | 0.050657 | 0.050657 | 0.050657 | 0.0 | 3.90 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.06 Other | | 0.1175 | | | 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: 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 = 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 : 1831611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831611 -1591.3783 -1591.3783 -2500.4833 2155.4659 -2767.6165 -6889.2992 -1591.3783 0 1831700 -1591.4107 -1591.4107 65.82226 -2.1684524 187.57967 12.055559 -1591.4107 0 1831800 -1591.411 -1591.411 -1.1392131 -8.6125721 -6.5535056 11.748438 -1591.411 0 1831900 -1591.4111 -1591.4111 -45.642315 -28.558663 -42.116673 -66.251608 -1591.4111 0 1832000 -1591.4111 -1591.4111 -0.62799529 -0.67600593 -0.59640866 -0.61157126 -1591.4111 0 1832100 -1591.4111 -1591.4111 0.6620402 0.46407795 1.0520327 0.47000994 -1591.4111 0 1832200 -1591.4111 -1591.4111 -0.026634781 0.12373342 -0.37306477 0.16942701 -1591.4111 0 1832300 -1591.4111 -1591.4111 -0.2808581 0.020536627 -0.17158884 -0.69152208 -1591.4111 0 1832400 -1591.4111 -1591.4111 -0.020845379 0.023610273 0.061961745 -0.14810815 -1591.4111 0 1832500 -1591.4111 -1591.4111 0.071714521 0.076981318 0.056255693 0.081906552 -1591.4111 0 1832600 -1591.4111 -1591.4111 -0.026916584 -0.0089396319 -0.21133877 0.13952864 -1591.4111 0 1832700 -1591.4111 -1591.4111 0.0034547412 0.015295803 -0.019366842 0.014435263 -1591.4111 0 1832800 -1591.4111 -1591.4111 0.00034240165 0.0018809671 0.00082911018 -0.0016828723 -1591.4111 0 1832900 -1591.4111 -1591.4111 9.7527823e-05 -0.00031373062 0.00074220944 -0.00013589535 -1591.4111 0 1833000 -1591.4111 -1591.4111 2.2651037e-05 2.7199843e-05 2.1736074e-05 1.9017193e-05 -1591.4111 0 1833100 -1591.4111 -1591.4111 1.214853e-07 1.3453642e-07 2.9775018e-07 -6.7830684e-08 -1591.4111 0 1833167 -1591.4111 -1591.4111 2.4785736e-07 2.3620592e-07 3.4997843e-07 1.5738772e-07 -1591.4111 0 Loop time of 2.83543 on 1 procs for 1556 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 = -1591.37834933 -1591.4110573 -1591.4110573 Force two-norm initial, final = 9.1923 5.41697e-10 Force max component initial, final = 7.91859 4.02205e-10 Final line search alpha, max atom move = 1 4.02205e-10 Iterations, force evaluations = 1556 3112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.174 | 2.174 | 2.174 | 0.0 | 76.67 Neigh | 0.28108 | 0.28108 | 0.28108 | 0.0 | 9.91 Comm | 0.10588 | 0.10588 | 0.10588 | 0.0 | 3.73 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.01 Modify | 0.0017495 | 0.0017495 | 0.0017495 | 0.0 | 0.06 Other | | 0.2723 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 234 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1833167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833167 -1591.924 -1591.924 -2202.9737 2598.6248 -3087.6366 -6119.9092 -1591.924 0 1833200 -1591.9479 -1591.9479 251.76213 692.38745 -759.77483 822.67377 -1591.9479 0 1833300 -1591.9502 -1591.9502 -38.483658 -25.741546 -48.721564 -40.987865 -1591.9502 0 1833400 -1591.9502 -1591.9502 1.1364218 2.0674305 2.3314961 -0.98966133 -1591.9502 0 1833500 -1591.9502 -1591.9502 1.3178519 2.9970046 1.0121952 -0.055644187 -1591.9502 0 1833600 -1591.9502 -1591.9502 -0.084870481 0.90811168 0.13872307 -1.3014462 -1591.9502 0 1833700 -1591.9502 -1591.9502 -0.066896468 -0.11623724 -0.12624929 0.041797124 -1591.9502 0 1833800 -1591.9502 -1591.9502 -0.050852581 -0.056609222 -0.043940839 -0.052007683 -1591.9502 0 1833900 -1591.9502 -1591.9502 0.0027495004 0.0024667827 0.0025327536 0.003248965 -1591.9502 0 1833975 -1591.9502 -1591.9502 4.5718189e-05 3.1264263e-05 4.6570463e-05 5.931984e-05 -1591.9502 0 Loop time of 1.54618 on 1 procs for 808 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 = -1591.92398441 -1591.95022238 -1591.95022238 Force two-norm initial, final = 8.68318 9.75781e-08 Force max component initial, final = 7.03244 6.81692e-08 Final line search alpha, max atom move = 1 6.81692e-08 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1238 | 1.1238 | 1.1238 | 0.0 | 72.68 Neigh | 0.21906 | 0.21906 | 0.21906 | 0.0 | 14.17 Comm | 0.059812 | 0.059812 | 0.059812 | 0.0 | 3.87 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.06 Other | | 0.1424 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1833975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833975 -1592.2825 -1592.2825 -1415.957 2963.3483 -3247.0219 -3964.1976 -1592.2825 0 1834000 -1592.2927 -1592.2927 -38.210157 -338.94093 313.21021 -88.899751 -1592.2927 0 1834100 -1592.2939 -1592.2939 -72.21877 141.49606 -246.70024 -111.45213 -1592.2939 0 1834200 -1592.294 -1592.294 16.613846 30.34023 0.18289834 19.31841 -1592.294 0 1834300 -1592.294 -1592.294 -2.1549645 -4.1573044 -1.815361 -0.49222823 -1592.294 0 1834400 -1592.294 -1592.294 -0.38424337 0.099703321 -0.39696799 -0.85546544 -1592.294 0 1834500 -1592.294 -1592.294 0.064868888 -0.097045241 0.16662579 0.12502611 -1592.294 0 1834600 -1592.294 -1592.294 9.2110747e-05 0.00048664189 0.0005781822 -0.00078849185 -1592.294 0 1834700 -1592.294 -1592.294 0.00019072976 0.00024182252 0.00039187625 -6.150949e-05 -1592.294 0 1834800 -1592.294 -1592.294 8.5566652e-08 1.1991203e-09 1.6017771e-07 9.5323131e-08 -1592.294 0 1834814 -1592.294 -1592.294 8.5176993e-08 1.010627e-07 7.2009117e-08 8.2459164e-08 -1592.294 0 Loop time of 1.60928 on 1 procs for 839 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 = -1592.2824526 -1592.29395895 -1592.29395895 Force two-norm initial, final = 6.93811 1.80244e-10 Force max component initial, final = 4.5543 1.16063e-10 Final line search alpha, max atom move = 1 1.16063e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1881 | 1.1881 | 1.1881 | 0.0 | 73.83 Neigh | 0.20738 | 0.20738 | 0.20738 | 0.0 | 12.89 Comm | 0.061848 | 0.061848 | 0.061848 | 0.0 | 3.84 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.06 Other | | 0.1507 | | | 9.37 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: 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 = 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 : 1834814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834814 -1592.3016 -1592.3016 2.3825587 3292.7716 -3124.8375 -160.78639 -1592.3016 0 1834900 -1592.3025 -1592.3025 4.4383116 4.406056 8.2683973 0.64048155 -1592.3025 0 1835000 -1592.3025 -1592.3025 0.8589567 0.29365163 1.0185086 1.2647099 -1592.3025 0 1835100 -1592.3025 -1592.3025 -0.037679281 -0.038371805 -0.51321062 0.43854458 -1592.3025 0 1835200 -1592.3025 -1592.3025 0.0038087758 0.078220096 -0.015143203 -0.051650565 -1592.3025 0 1835300 -1592.3025 -1592.3025 -0.016053717 -0.021277533 -0.012081654 -0.014801966 -1592.3025 0 1835400 -1592.3025 -1592.3025 -9.1237577e-05 -9.2421293e-05 -0.00013876732 -4.2524119e-05 -1592.3025 0 1835500 -1592.3025 -1592.3025 4.0746547e-08 -4.8459495e-07 -7.6799699e-07 1.3748316e-06 -1592.3025 0 1835600 -1592.3025 -1592.3025 -2.2702243e-07 -2.8520995e-07 -2.0166742e-07 -1.9418993e-07 -1592.3025 0 1835629 -1592.3025 -1592.3025 1.1771358e-08 3.931348e-08 -2.6453669e-08 2.2454263e-08 -1592.3025 0 Loop time of 1.441 on 1 procs for 815 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 = -1592.30162692 -1592.30247577 -1592.30247577 Force two-norm initial, final = 5.2181 1.13781e-10 Force max component initial, final = 3.78241 4.51491e-11 Final line search alpha, max atom move = 1 4.51491e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1555 | 1.1555 | 1.1555 | 0.0 | 80.19 Neigh | 0.089339 | 0.089339 | 0.089339 | 0.0 | 6.20 Comm | 0.051505 | 0.051505 | 0.051505 | 0.0 | 3.57 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.06 Other | | 0.1436 | | | 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: 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 = 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 : 1835629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835629 -1591.8689 -1591.8689 1865.2623 3310.9977 -2730.8339 5015.6232 -1591.8689 0 1835700 -1591.8851 -1591.8851 6.7787953 81.291404 13.541301 -74.496319 -1591.8851 0 1835800 -1591.8854 -1591.8854 -3.8833856 -2.8491386 -2.4276748 -6.3733434 -1591.8854 0 1835900 -1591.8854 -1591.8854 -16.367892 -14.471774 -30.775978 -3.855922 -1591.8854 0 1835987 -1591.8854 -1591.8854 -0.2143148 -0.36479753 -0.21637017 -0.061776696 -1591.8854 0 Loop time of 0.76418 on 1 procs for 358 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 = -1591.86890534 -1591.8853785 -1591.8853785 Force two-norm initial, final = 7.7813 0.00050048 Force max component initial, final = 5.76146 0.000419052 Final line search alpha, max atom move = 1 0.000419052 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50467 | 0.50467 | 0.50467 | 0.0 | 66.04 Neigh | 0.16453 | 0.16453 | 0.16453 | 0.0 | 21.53 Comm | 0.030337 | 0.030337 | 0.030337 | 0.0 | 3.97 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.05 Other | | 0.06416 | | | 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: 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 = 137 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 : 1835987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835987 -1590.9943 -1590.9943 3808.3836 2990.0531 -2100.779 10535.877 -1590.9943 0 1836000 -1591.0476 -1591.0476 154.13422 359.94858 376.84712 -274.39303 -1591.0476 0 1836100 -1591.0604 -1591.0604 -1.1789745 -11.274657 -63.958886 71.69662 -1591.0604 0 1836200 -1591.0605 -1591.0605 -24.048084 -12.113865 -10.624234 -49.406153 -1591.0605 0 1836300 -1591.0605 -1591.0605 -9.2242161 -4.6236824 -11.045125 -12.003841 -1591.0605 0 1836400 -1591.0605 -1591.0605 -0.23634332 -0.40225556 -0.51939976 0.21262534 -1591.0605 0 1836500 -1591.0605 -1591.0605 0.079523669 -0.057130507 0.028638025 0.26706349 -1591.0605 0 1836600 -1591.0605 -1591.0605 0.21690326 0.4087478 0.14887553 0.093086463 -1591.0605 0 1836700 -1591.0605 -1591.0605 -0.091157482 -0.14618319 -0.069873375 -0.057415885 -1591.0605 0 1836800 -1591.0605 -1591.0605 -0.0029862106 -0.0012628906 -0.0044630191 -0.0032327221 -1591.0605 0 1836801 -1591.0605 -1591.0605 0.0011079526 0.0018774621 0.0010352966 0.00041109907 -1591.0605 0 Loop time of 1.54607 on 1 procs for 814 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.99427829 -1591.06046826 -1591.06046826 Force two-norm initial, final = 13.3218 4.15499e-06 Force max component initial, final = 12.1046 2.15766e-06 Final line search alpha, max atom move = 1 2.15766e-06 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1308 | 1.1308 | 1.1308 | 0.0 | 73.14 Neigh | 0.21189 | 0.21189 | 0.21189 | 0.0 | 13.71 Comm | 0.061366 | 0.061366 | 0.061366 | 0.0 | 3.97 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.06 Other | | 0.1409 | | | 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 191 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 : 1836801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836801 -1589.8184 -1589.8184 5332.5406 2357.146 -1410.0683 15050.544 -1589.8184 0 1836900 -1589.9436 -1589.9436 137.08492 -0.91508878 271.60012 140.56974 -1589.9436 0 1837000 -1589.9447 -1589.9447 4.3371482 12.918203 -27.947952 28.041194 -1589.9447 0 1837100 -1589.9447 -1589.9447 9.4647566 6.2976274 29.004515 -6.9078727 -1589.9447 0 1837200 -1589.9447 -1589.9447 -0.8084973 2.0074377 0.30613984 -4.7390694 -1589.9447 0 1837300 -1589.9447 -1589.9447 0.30026036 0.60407283 0.75631223 -0.45960398 -1589.9447 0 1837400 -1589.9447 -1589.9447 0.025306809 0.079844986 -0.13511818 0.13119362 -1589.9447 0 1837500 -1589.9447 -1589.9447 0.0035170219 0.0011492841 0.011946858 -0.0025450761 -1589.9447 0 1837541 -1589.9447 -1589.9447 3.7918667e-06 -0.00010909947 0.00013323918 -1.2764118e-05 -1589.9447 0 Loop time of 1.44808 on 1 procs for 740 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.81841258 -1589.94473451 -1589.94473451 Force two-norm initial, final = 18.3243 2.63036e-07 Force max component initial, final = 17.2974 1.53213e-07 Final line search alpha, max atom move = 1 1.53213e-07 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0189 | 1.0189 | 1.0189 | 0.0 | 70.36 Neigh | 0.24474 | 0.24474 | 0.24474 | 0.0 | 16.90 Comm | 0.056622 | 0.056622 | 0.056622 | 0.0 | 3.91 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.06 Other | | 0.1268 | | | 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: 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 = 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 : 1837541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837541 -1588.524 -1588.524 6167.1361 1565.0898 -833.45686 17769.775 -1588.524 0 1837600 -1588.6838 -1588.6838 117.26576 504.57404 -246.55933 93.78257 -1588.6838 0 1837700 -1588.691 -1588.691 37.750715 -62.088552 17.032484 158.30821 -1588.691 0 1837800 -1588.691 -1588.691 -4.6130647 7.1078718 -6.3085819 -14.638484 -1588.691 0 1837900 -1588.691 -1588.691 -14.671891 -20.63994 -17.278132 -6.0976015 -1588.691 0 1838000 -1588.691 -1588.691 -8.4441518 4.3467592 -13.905071 -15.774143 -1588.691 0 1838100 -1588.691 -1588.691 0.38929955 0.56338358 -0.99146663 1.5959817 -1588.691 0 1838183 -1588.691 -1588.691 -0.13926742 -0.081811781 -0.27505579 -0.060934692 -1588.691 0 Loop time of 1.37235 on 1 procs for 642 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 = -1588.52397765 -1588.69103436 -1588.69103436 Force two-norm initial, final = 21.3898 0.000342243 Force max component initial, final = 20.4324 0.000316449 Final line search alpha, max atom move = 1 0.000316449 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92897 | 0.92897 | 0.92897 | 0.0 | 67.69 Neigh | 0.26692 | 0.26692 | 0.26692 | 0.0 | 19.45 Comm | 0.055622 | 0.055622 | 0.055622 | 0.0 | 4.05 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.06 Other | | 0.1198 | | | 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: 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 = 218 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1838183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838183 -1587.248 -1587.248 6272.7696 684.37162 -424.03623 18557.974 -1587.248 0 1838200 -1587.4016 -1587.4016 904.3842 375.54056 1400.0012 937.61089 -1587.4016 0 1838300 -1587.4249 -1587.4249 27.493428 -3.8373532 108.63023 -22.312594 -1587.4249 0 1838400 -1587.4253 -1587.4253 -26.004563 -32.684537 -98.720143 53.390991 -1587.4253 0 1838500 -1587.4253 -1587.4253 11.224081 -0.14721188 33.884215 -0.064760607 -1587.4253 0 1838600 -1587.4254 -1587.4254 30.466793 -37.094411 49.417606 79.077183 -1587.4254 0 1838700 -1587.4254 -1587.4254 -0.36838341 -0.9609513 -0.37903779 0.23483886 -1587.4254 0 1838800 -1587.4254 -1587.4254 0.0023681816 -0.0022903636 -0.0033783726 0.012773281 -1587.4254 0 1838837 -1587.4254 -1587.4254 -0.0011575572 -0.0091053784 0.0058159876 -0.00018328077 -1587.4254 0 Loop time of 1.44574 on 1 procs for 654 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 = -1587.24804863 -1587.42535365 -1587.42535365 Force two-norm initial, final = 22.2444 1.26483e-05 Force max component initial, final = 21.3509 1.04833e-05 Final line search alpha, max atom move = 1 1.04833e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94064 | 0.94064 | 0.94064 | 0.0 | 65.06 Neigh | 0.32565 | 0.32565 | 0.32565 | 0.0 | 22.52 Comm | 0.05809 | 0.05809 | 0.05809 | 0.0 | 4.02 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.05 Other | | 0.1204 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 275 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 : 1838837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838837 -1586.0674 -1586.0674 5990.0068 58.201676 -146.69388 18058.512 -1586.0674 0 1838900 -1586.2291 -1586.2291 -52.611882 -77.136135 -62.520232 -18.179278 -1586.2291 0 1839000 -1586.2319 -1586.2319 -34.506476 60.145944 -110.43764 -53.227731 -1586.2319 0 1839100 -1586.2319 -1586.2319 -9.9134187 0.46503283 -13.749394 -16.455896 -1586.2319 0 1839200 -1586.232 -1586.232 4.4296587 -8.3778293 6.7568865 14.909919 -1586.232 0 1839300 -1586.232 -1586.232 -1.2771473 -3.1283033 2.0965653 -2.7997039 -1586.232 0 1839400 -1586.232 -1586.232 -0.27182961 -0.095467997 -0.52337195 -0.19664887 -1586.232 0 1839500 -1586.232 -1586.232 -0.20971238 -0.18823619 -0.16792971 -0.27297123 -1586.232 0 1839600 -1586.232 -1586.232 -0.059537115 -0.074659518 -0.028994117 -0.07495771 -1586.232 0 1839700 -1586.232 -1586.232 -0.00058364587 0.0040949514 0.0095665169 -0.015412406 -1586.232 0 1839800 -1586.232 -1586.232 -0.00015245107 -0.00030897826 -0.00017397182 2.559687e-05 -1586.232 0 1839900 -1586.232 -1586.232 6.1109152e-07 -3.1757765e-05 -2.4907444e-05 5.8498484e-05 -1586.232 0 1839913 -1586.232 -1586.232 -1.3692791e-07 -1.6946079e-06 -1.4036634e-06 2.6874875e-06 -1586.232 0 Loop time of 2.08284 on 1 procs for 1076 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 = -1586.0673586 -1586.2319508 -1586.2319508 Force two-norm initial, final = 21.6106 8.76096e-09 Force max component initial, final = 20.7888 3.09365e-09 Final line search alpha, max atom move = 1 3.09365e-09 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5328 | 1.5328 | 1.5328 | 0.0 | 73.59 Neigh | 0.27154 | 0.27154 | 0.27154 | 0.0 | 13.04 Comm | 0.080393 | 0.080393 | 0.080393 | 0.0 | 3.86 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0012197 | 0.0012197 | 0.0012197 | 0.0 | 0.06 Other | | 0.1966 | | | 9.44 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 229 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839913 -1585.0146 -1585.0146 5440.9839 -316.91876 -40.396556 16680.267 -1585.0146 0 1840000 -1585.1518 -1585.1518 789.36419 1237.9857 385.21338 744.89354 -1585.1518 0 1840100 -1585.1538 -1585.1538 -55.310817 -114.8151 -62.301826 11.184472 -1585.1538 0 1840200 -1585.1539 -1585.1539 -1.6603159 -0.30933295 -5.2186298 0.54701495 -1585.1539 0 1840300 -1585.1539 -1585.1539 -7.2323805 -5.2567556 5.4730648 -21.913451 -1585.1539 0 1840400 -1585.1539 -1585.1539 0.036572058 3.7542979 -2.1158079 -1.5287739 -1585.1539 0 1840500 -1585.1539 -1585.1539 0.0018802697 0.0090734933 -0.010576554 0.0071438694 -1585.1539 0 1840600 -1585.1539 -1585.1539 0.0023773196 0.0027757088 0.0011712678 0.0031849822 -1585.1539 0 1840700 -1585.1539 -1585.1539 -3.5728646e-07 -3.3859052e-07 -3.268381e-07 -4.0643075e-07 -1585.1539 0 1840799 -1585.1539 -1585.1539 -3.3659094e-07 -2.1106675e-07 -4.4595242e-07 -3.5275365e-07 -1585.1539 0 Loop time of 1.70082 on 1 procs for 886 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 = -1585.01458625 -1585.15387933 -1585.15387933 Force two-norm initial, final = 19.953 7.05435e-10 Force max component initial, final = 19.2138 5.13947e-10 Final line search alpha, max atom move = 1 5.13947e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1953 | 1.1953 | 1.1953 | 0.0 | 70.28 Neigh | 0.28525 | 0.28525 | 0.28525 | 0.0 | 16.77 Comm | 0.066907 | 0.066907 | 0.066907 | 0.0 | 3.93 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.06 Other | | 0.1522 | | | 8.95 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: 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 = 240 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840799 -1584.0997 -1584.0997 4864.1095 -483.36156 68.55603 15007.134 -1584.0997 0 1840800 -1584.1061 -1584.1061 -3099.4983 -3682.0434 -3470.9463 -2145.5052 -1584.1061 0 1840900 -1584.2084 -1584.2084 25.24274 763.27559 -136.62908 -550.91828 -1584.2084 0 1841000 -1584.2111 -1584.2111 -116.96399 -84.844823 -84.532831 -181.51432 -1584.2111 0 1841100 -1584.2112 -1584.2112 -2.0894451 -4.2395819 -4.1126597 2.0839062 -1584.2112 0 1841200 -1584.2112 -1584.2112 -0.0093766307 -1.7230315 0.13119134 1.5637103 -1584.2112 0 1841300 -1584.2112 -1584.2112 0.71108844 1.6379201 0.2668436 0.22850167 -1584.2112 0 1841324 -1584.2112 -1584.2112 0.24807101 0.00033138686 0.51464014 0.22924152 -1584.2112 0 Loop time of 1.1689 on 1 procs for 525 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 = -1584.09972668 -1584.21120116 -1584.21120116 Force two-norm initial, final = 17.9373 0.000888901 Force max component initial, final = 17.2963 0.000593425 Final line search alpha, max atom move = 1 0.000593425 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73983 | 0.73983 | 0.73983 | 0.0 | 63.29 Neigh | 0.28486 | 0.28486 | 0.28486 | 0.0 | 24.37 Comm | 0.047683 | 0.047683 | 0.047683 | 0.0 | 4.08 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.05 Other | | 0.09579 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59476 ave 59476 max 59476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59476 Ave neighs/atom = 512.724 Neighbor list builds = 244 Dangerous builds = 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 : 1841324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841324 -1583.3246 -1583.3246 4079.9125 -684.72751 93.094482 12831.371 -1583.3246 0 1841400 -1583.4051 -1583.4051 -107.57723 47.763061 -162.5194 -207.97537 -1583.4051 0 1841500 -1583.4076 -1583.4076 -16.974808 7.5048592 -29.358316 -29.070967 -1583.4076 0 1841600 -1583.4076 -1583.4076 -19.00526 -21.204598 -27.344254 -8.4669271 -1583.4076 0 1841700 -1583.4076 -1583.4076 -0.29708492 -0.38197305 0.026832018 -0.53611372 -1583.4076 0 1841735 -1583.4076 -1583.4076 -0.52065525 -0.39397758 0.055665546 -1.2236537 -1583.4076 0 Loop time of 0.946719 on 1 procs for 411 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 = -1583.32463351 -1583.40764446 -1583.40764446 Force two-norm initial, final = 15.3534 0.00163071 Force max component initial, final = 14.7965 0.00141105 Final line search alpha, max atom move = 1 0.00141105 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5816 | 0.5816 | 0.5816 | 0.0 | 61.43 Neigh | 0.25056 | 0.25056 | 0.25056 | 0.0 | 26.47 Comm | 0.039292 | 0.039292 | 0.039292 | 0.0 | 4.15 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.05 Other | | 0.07467 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 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 : 1841735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841735 -1582.6806 -1582.6806 3340.6241 -760.19318 53.700144 10728.365 -1582.6806 0 1841800 -1582.7374 -1582.7374 63.1929 -96.458005 244.79257 41.244132 -1582.7374 0 1841900 -1582.7393 -1582.7393 24.2749 18.599053 20.852699 33.372948 -1582.7393 0 1842000 -1582.7393 -1582.7393 -6.5773376 4.5129737 -11.859594 -12.385392 -1582.7393 0 1842100 -1582.7393 -1582.7393 4.8714718 -3.7283437 3.5007111 14.842048 -1582.7393 0 1842200 -1582.7393 -1582.7393 0.38264618 2.0914019 0.7707507 -1.714214 -1582.7393 0 1842300 -1582.7393 -1582.7393 0.20986689 -0.098975936 1.5414084 -0.81283175 -1582.7393 0 1842400 -1582.7393 -1582.7393 0.011907536 0.092746101 -0.019504481 -0.037519012 -1582.7393 0 1842410 -1582.7393 -1582.7393 0.0026439255 -0.001017831 0.0007607812 0.0081888263 -1582.7393 0 Loop time of 1.37459 on 1 procs for 675 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 = -1582.68063466 -1582.73934498 -1582.73934498 Force two-norm initial, final = 12.8476 2.16323e-05 Force max component initial, final = 12.3772 9.44732e-06 Final line search alpha, max atom move = 1 9.44732e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94936 | 0.94936 | 0.94936 | 0.0 | 69.06 Neigh | 0.24954 | 0.24954 | 0.24954 | 0.0 | 18.15 Comm | 0.053941 | 0.053941 | 0.053941 | 0.0 | 3.92 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.05 Other | | 0.1208 | | | 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: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 214 Dangerous builds = 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 : 1842410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842410 -1582.1618 -1582.1618 2730.3992 -635.62694 109.65168 8717.1728 -1582.1618 0 1842500 -1582.2003 -1582.2003 122.52385 208.78791 -70.265938 229.04958 -1582.2003 0 1842600 -1582.2009 -1582.2009 -4.0440239 -3.0625415 -4.4285616 -4.6409685 -1582.2009 0 1842700 -1582.2009 -1582.2009 0.64414061 0.019935597 1.5751529 0.3373333 -1582.2009 0 1842800 -1582.2009 -1582.2009 0.0013673338 0.037565461 0.33430963 -0.36777309 -1582.2009 0 1842900 -1582.2009 -1582.2009 0.010308341 -0.021935946 0.058575704 -0.0057147355 -1582.2009 0 1842952 -1582.2009 -1582.2009 0.067429038 0.20234642 -0.11556344 0.11550413 -1582.2009 0 Loop time of 1.12701 on 1 procs for 542 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 = -1582.16176132 -1582.20087239 -1582.20087239 Force two-norm initial, final = 10.437 0.000324737 Force max component initial, final = 10.0608 0.00023362 Final line search alpha, max atom move = 1 0.00023362 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73961 | 0.73961 | 0.73961 | 0.0 | 65.63 Neigh | 0.24683 | 0.24683 | 0.24683 | 0.0 | 21.90 Comm | 0.045421 | 0.045421 | 0.045421 | 0.0 | 4.03 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.06 Other | | 0.09436 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 1842952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842952 -1581.762 -1581.762 2029.3558 -637.78271 66.320947 6659.529 -1581.762 0 1843000 -1581.7845 -1581.7845 117.03087 40.80592 121.74447 188.54223 -1581.7845 0 1843100 -1581.7854 -1581.7854 3.0627392 7.8054217 -11.961749 13.344545 -1581.7854 0 1843200 -1581.7854 -1581.7854 -1.4256634 15.318429 -6.2092385 -13.386181 -1581.7854 0 1843300 -1581.7854 -1581.7854 -0.95329671 2.4187039 -0.72849687 -4.5500971 -1581.7854 0 1843400 -1581.7854 -1581.7854 0.31992763 -0.8607597 -1.0782584 2.898801 -1581.7854 0 1843500 -1581.7854 -1581.7854 -0.064234096 0.47362063 -0.46561744 -0.20070547 -1581.7854 0 1843600 -1581.7854 -1581.7854 0.18160051 -0.078843482 0.54108526 0.082559754 -1581.7854 0 1843700 -1581.7854 -1581.7854 -0.04083896 -0.091261958 -0.0071465195 -0.024108402 -1581.7854 0 1843800 -1581.7854 -1581.7854 0.0019746943 0.0022535003 -0.0027648735 0.0064354561 -1581.7854 0 1843900 -1581.7854 -1581.7854 0.00014803308 -0.00020739676 0.00029531059 0.00035618541 -1581.7854 0 1844000 -1581.7854 -1581.7854 -6.1012271e-06 -9.5001502e-05 -0.00019756101 0.00027425883 -1581.7854 0 1844063 -1581.7854 -1581.7854 -1.4797734e-06 -8.9255974e-07 -3.9724439e-06 4.2568333e-07 -1581.7854 0 Loop time of 2.01549 on 1 procs for 1111 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 = -1581.76202729 -1581.78544868 -1581.78544868 Force two-norm initial, final = 7.99023 7.26445e-09 Force max component initial, final = 7.68857 4.58732e-09 Final line search alpha, max atom move = 1 4.58732e-09 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5397 | 1.5397 | 1.5397 | 0.0 | 76.39 Neigh | 0.20376 | 0.20376 | 0.20376 | 0.0 | 10.11 Comm | 0.075886 | 0.075886 | 0.075886 | 0.0 | 3.77 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.01 Modify | 0.0012152 | 0.0012152 | 0.0012152 | 0.0 | 0.06 Other | | 0.1947 | | | 9.66 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: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 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 : 1844063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844063 -1581.4757 -1581.4757 1472.3839 -424.43301 48.051611 4793.533 -1581.4757 0 1844100 -1581.4872 -1581.4872 22.962685 155.96143 120.3073 -207.38068 -1581.4872 0 1844200 -1581.4879 -1581.4879 -149.1146 -34.274249 -297.6261 -115.44346 -1581.4879 0 1844300 -1581.488 -1581.488 -19.35939 -19.284012 -15.924623 -22.869536 -1581.488 0 1844400 -1581.488 -1581.488 -0.56713357 0.033287858 -1.0338202 -0.70086836 -1581.488 0 1844500 -1581.488 -1581.488 -0.62786535 -2.2019989 -0.25474572 0.57314859 -1581.488 0 1844600 -1581.488 -1581.488 -0.08112964 -0.39932278 -0.14279399 0.29872785 -1581.488 0 1844700 -1581.488 -1581.488 -0.084504765 -0.080806322 -0.11988278 -0.052825188 -1581.488 0 1844800 -1581.488 -1581.488 -0.093879679 -0.056741354 -0.056385123 -0.16851256 -1581.488 0 1844900 -1581.488 -1581.488 -0.00031039189 -0.00067728349 0.00017832676 -0.00043221895 -1581.488 0 1844940 -1581.488 -1581.488 -8.4807746e-07 3.7884197e-06 -2.3368534e-06 -3.9957987e-06 -1581.488 0 Loop time of 1.61299 on 1 procs for 877 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 = -1581.47570205 -1581.48796761 -1581.48796761 Force two-norm initial, final = 5.74487 1.04088e-08 Force max component initial, final = 5.53565 4.61444e-09 Final line search alpha, max atom move = 1 4.61444e-09 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2113 | 1.2113 | 1.2113 | 0.0 | 75.09 Neigh | 0.18685 | 0.18685 | 0.18685 | 0.0 | 11.58 Comm | 0.060741 | 0.060741 | 0.060741 | 0.0 | 3.77 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.02 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.06 Other | | 0.1529 | | | 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 1844940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844940 -1581.2989 -1581.2989 899.43642 -270.05076 11.555507 2956.8045 -1581.2989 0 1845000 -1581.3035 -1581.3035 -37.815988 -81.650181 7.8131124 -39.610895 -1581.3035 0 1845100 -1581.3036 -1581.3036 76.494777 30.052858 142.71088 56.720592 -1581.3036 0 1845200 -1581.3036 -1581.3036 -0.36359221 0.48051231 -0.96822928 -0.60305967 -1581.3036 0 1845300 -1581.3036 -1581.3036 -0.55864978 -2.0465043 -0.68962267 1.0601776 -1581.3036 0 1845400 -1581.3036 -1581.3036 -0.0030260335 -0.0042450074 0.0033934182 -0.0082265112 -1581.3036 0 1845500 -1581.3036 -1581.3036 -0.00013423195 -0.00030173243 -0.0001339498 3.2986372e-05 -1581.3036 0 1845600 -1581.3036 -1581.3036 -2.8837973e-07 -1.1406944e-06 -1.839407e-06 2.1149622e-06 -1581.3036 0 1845689 -1581.3036 -1581.3036 1.5765792e-08 3.8534039e-08 -2.3355567e-08 3.2118904e-08 -1581.3036 0 Loop time of 1.36798 on 1 procs for 749 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 = -1581.29893485 -1581.30364562 -1581.30364562 Force two-norm initial, final = 3.54339 7.49597e-11 Force max component initial, final = 3.41522 4.45139e-11 Final line search alpha, max atom move = 1 4.45139e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0363 | 1.0363 | 1.0363 | 0.0 | 75.76 Neigh | 0.14686 | 0.14686 | 0.14686 | 0.0 | 10.74 Comm | 0.051315 | 0.051315 | 0.051315 | 0.0 | 3.75 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.06 Other | | 0.1325 | | | 9.69 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 122 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845689 -1581.2293 -1581.2293 349.50384 -85.960247 -4.8368112 1139.3086 -1581.2293 0 1845700 -1581.2299 -1581.2299 -79.094173 -103.93746 3.8635168 -137.20857 -1581.2299 0 1845800 -1581.23 -1581.23 0.98248689 2.332478 4.2963181 -3.6813354 -1581.23 0 1845900 -1581.23 -1581.23 0.11636493 -1.2787194 -0.29638415 1.9241983 -1581.23 0 1846000 -1581.23 -1581.23 -0.011690677 -0.051884482 0.052181317 -0.035368866 -1581.23 0 1846100 -1581.23 -1581.23 0.00044342164 0.00028164385 0.00061358037 0.00043504069 -1581.23 0 1846200 -1581.23 -1581.23 2.0995222e-07 4.0234643e-07 5.3661217e-08 1.7384901e-07 -1581.23 0 1846270 -1581.23 -1581.23 1.6964336e-07 3.0694043e-07 4.4447477e-08 1.5754217e-07 -1581.23 0 Loop time of 1.05834 on 1 procs for 581 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 = -1581.22925827 -1581.23000048 -1581.23000048 Force two-norm initial, final = 1.36615 4.08023e-10 Force max component initial, final = 1.3161 3.54587e-10 Final line search alpha, max atom move = 1 3.54587e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79465 | 0.79465 | 0.79465 | 0.0 | 75.09 Neigh | 0.11784 | 0.11784 | 0.11784 | 0.0 | 11.13 Comm | 0.041243 | 0.041243 | 0.041243 | 0.0 | 3.90 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.06 Other | | 0.1038 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59444 ave 59444 max 59444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59444 Ave neighs/atom = 512.448 Neighbor list builds = 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 : 1846270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846270 -1581.2658 -1581.2658 -127.08518 112.36791 -1.2888179 -492.33464 -1581.2658 0 1846300 -1581.266 -1581.266 -24.742045 -64.848285 -11.091804 1.7139553 -1581.266 0 1846400 -1581.266 -1581.266 1.8478304 5.9992559 0.22871946 -0.68448405 -1581.266 0 1846500 -1581.266 -1581.266 0.22913671 0.34048411 -0.69995293 1.0468789 -1581.266 0 1846600 -1581.266 -1581.266 -0.14991469 -0.83131898 0.26594494 0.11562996 -1581.266 0 1846700 -1581.266 -1581.266 0.043914819 0.22869394 -0.019171781 -0.0777777 -1581.266 0 1846800 -1581.266 -1581.266 -0.0070444053 -0.11826507 0.070028489 0.027103361 -1581.266 0 1846858 -1581.266 -1581.266 -0.0041004156 -0.035760506 0.064644893 -0.041185634 -1581.266 0 Loop time of 1.08531 on 1 procs for 588 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 = -1581.26583305 -1581.26599029 -1581.26599029 Force two-norm initial, final = 0.60609 0.000100636 Force max component initial, final = 0.568759 7.46784e-05 Final line search alpha, max atom move = 1 7.46784e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81497 | 0.81497 | 0.81497 | 0.0 | 75.09 Neigh | 0.11918 | 0.11918 | 0.11918 | 0.0 | 10.98 Comm | 0.041335 | 0.041335 | 0.041335 | 0.0 | 3.81 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.06 Other | | 0.109 | | | 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: 59376 ave 59376 max 59376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59376 Ave neighs/atom = 511.862 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 : 1846858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846858 -1581.4086 -1581.4086 -690.60424 171.04519 -0.97758533 -2241.8803 -1581.4086 0 1846900 -1581.4113 -1581.4113 20.355085 3.9746919 -9.1094008 66.199963 -1581.4113 0 1847000 -1581.4115 -1581.4115 20.70164 12.723871 38.984533 10.396517 -1581.4115 0 1847100 -1581.4115 -1581.4115 13.381595 11.193642 22.080103 6.8710396 -1581.4115 0 1847200 -1581.4115 -1581.4115 -2.4908489 -3.5628197 -1.981912 -1.9278151 -1581.4115 0 1847270 -1581.4115 -1581.4115 0.04494391 -0.029209798 -0.004907602 0.16894913 -1581.4115 0 Loop time of 0.822395 on 1 procs for 412 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.40863606 -1581.41148959 -1581.41148959 Force two-norm initial, final = 2.68321 0.000244785 Force max component initial, final = 2.58983 0.000195171 Final line search alpha, max atom move = 1 0.000195171 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56161 | 0.56161 | 0.56161 | 0.0 | 68.29 Neigh | 0.15377 | 0.15377 | 0.15377 | 0.0 | 18.70 Comm | 0.033496 | 0.033496 | 0.033496 | 0.0 | 4.07 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.06 Other | | 0.07297 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 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 : 1847270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847270 -1581.6596 -1581.6596 -1202.0805 335.51189 -50.011717 -3891.7417 -1581.6596 0 1847300 -1581.6677 -1581.6677 -114.57421 93.178858 -236.43026 -200.47123 -1581.6677 0 1847400 -1581.6684 -1581.6684 -2.7377693 -4.0698243 8.8446202 -12.988104 -1581.6684 0 1847500 -1581.6684 -1581.6684 -1.9607249 6.0455139 0.28682206 -12.214511 -1581.6684 0 1847600 -1581.6684 -1581.6684 -2.2404061 -2.5525659 -1.9220199 -2.2466325 -1581.6684 0 1847700 -1581.6684 -1581.6684 -0.027255596 -0.026186762 -0.043427979 -0.012152047 -1581.6684 0 1847800 -1581.6684 -1581.6684 -0.0035244838 0.0041233189 -0.0064336843 -0.0082630859 -1581.6684 0 1847900 -1581.6684 -1581.6684 -0.0021670355 -0.00016958707 -0.0039588904 -0.0023726289 -1581.6684 0 1848000 -1581.6684 -1581.6684 5.4903184e-05 5.4087897e-05 5.5991659e-05 5.4629997e-05 -1581.6684 0 1848078 -1581.6684 -1581.6684 1.7678384e-07 1.3639893e-07 1.4367437e-07 2.5027821e-07 -1581.6684 0 Loop time of 1.4981 on 1 procs for 808 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 = -1581.65961614 -1581.66839311 -1581.66839311 Force two-norm initial, final = 4.66214 4.78703e-10 Force max component initial, final = 4.49534 2.89095e-10 Final line search alpha, max atom move = 1 2.89095e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1129 | 1.1129 | 1.1129 | 0.0 | 74.29 Neigh | 0.18082 | 0.18082 | 0.18082 | 0.0 | 12.07 Comm | 0.057859 | 0.057859 | 0.057859 | 0.0 | 3.86 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.06 Other | | 0.1454 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 1848078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848078 -1582.0229 -1582.0229 -1711.8364 457.07097 -76.605117 -5515.9749 -1582.0229 0 1848100 -1582.0383 -1582.0383 548.90467 27.149231 2160.0367 -540.4719 -1582.0383 0 1848200 -1582.0408 -1582.0408 -2.1743653 2.0834341 1.1610706 -9.7676005 -1582.0408 0 1848300 -1582.0408 -1582.0408 -7.3097446 0.92470537 -13.136994 -9.7169453 -1582.0408 0 1848400 -1582.0408 -1582.0408 -3.943121 -11.291284 -3.5991884 3.0611092 -1582.0408 0 1848495 -1582.0409 -1582.0409 0.81538332 1.0386841 0.77408145 0.63338444 -1582.0409 0 Loop time of 0.94771 on 1 procs for 417 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 = -1582.02285414 -1582.04085007 -1582.04085007 Force two-norm initial, final = 6.60684 0.0019761 Force max component initial, final = 6.37044 0.00119928 Final line search alpha, max atom move = 1 0.00119928 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58083 | 0.58083 | 0.58083 | 0.0 | 61.29 Neigh | 0.25063 | 0.25063 | 0.25063 | 0.0 | 26.45 Comm | 0.039628 | 0.039628 | 0.039628 | 0.0 | 4.18 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.05 Other | | 0.07601 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 1848495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848495 -1582.5041 -1582.5041 -2189.2754 564.93576 -64.839665 -7067.9223 -1582.5041 0 1848500 -1582.5233 -1582.5233 -3102.0107 -1771.8695 -1903.3224 -5630.8403 -1582.5233 0 1848600 -1582.5342 -1582.5342 -248.24343 -160.03326 -382.78633 -201.91071 -1582.5342 0 1848700 -1582.5345 -1582.5345 -7.6341666 -13.943022 -6.2818096 -2.6776681 -1582.5345 0 1848800 -1582.5345 -1582.5345 4.0925175 15.6065 -7.6543122 4.3253644 -1582.5345 0 1848900 -1582.5345 -1582.5345 -1.0246086 -0.35121448 -2.4518558 -0.27075563 -1582.5345 0 1849000 -1582.5345 -1582.5345 -0.38942001 -0.75846925 -0.4024673 -0.0073234806 -1582.5345 0 1849100 -1582.5345 -1582.5345 0.038280799 -0.01396031 0.042178945 0.086623761 -1582.5345 0 1849200 -1582.5345 -1582.5345 2.9064595e-05 -8.7674725e-05 3.1531137e-05 0.00014333737 -1582.5345 0 1849300 -1582.5345 -1582.5345 3.184702e-06 2.8618866e-05 -2.309495e-05 4.0301898e-06 -1582.5345 0 1849400 -1582.5345 -1582.5345 3.6619886e-08 2.2848457e-07 -3.5541615e-08 -8.3083303e-08 -1582.5345 0 1849418 -1582.5345 -1582.5345 -6.144169e-08 -2.388004e-07 -1.4554541e-08 6.9029876e-08 -1582.5345 0 Loop time of 1.74515 on 1 procs for 923 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 = -1582.5041083 -1582.53454651 -1582.53454651 Force two-norm initial, final = 8.46779 2.96419e-10 Force max component initial, final = 8.16089 2.75637e-10 Final line search alpha, max atom move = 1 2.75637e-10 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2462 | 1.2462 | 1.2462 | 0.0 | 71.41 Neigh | 0.2697 | 0.2697 | 0.2697 | 0.0 | 15.45 Comm | 0.068629 | 0.068629 | 0.068629 | 0.0 | 3.93 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.06 Other | | 0.1593 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 240 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1849418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849418 -1583.1089 -1583.1089 -2747.3235 556.76407 -106.10133 -8692.6334 -1583.1089 0 1849500 -1583.1549 -1583.1549 -384.00243 -76.27319 -867.60348 -208.13063 -1583.1549 0 1849600 -1583.1555 -1583.1555 -13.847632 -1.7508381 -23.663732 -16.128326 -1583.1555 0 1849700 -1583.1555 -1583.1555 3.8540368 1.8791006 5.6820509 4.0009589 -1583.1555 0 1849800 -1583.1555 -1583.1555 -3.0788008 -3.2367168 -3.3224125 -2.6772732 -1583.1555 0 1849900 -1583.1555 -1583.1555 2.0437787 1.4623608 4.6883126 -0.019337403 -1583.1555 0 1850000 -1583.1555 -1583.1555 0.037271787 0.20381917 0.024620161 -0.11662397 -1583.1555 0 1850100 -1583.1555 -1583.1555 0.00087528246 -0.00062962809 -0.00060575397 0.0038612294 -1583.1555 0 1850200 -1583.1555 -1583.1555 8.4030092e-07 1.287615e-06 3.027039e-07 9.3058391e-07 -1583.1555 0 1850201 -1583.1555 -1583.1555 -7.151596e-07 2.0358173e-06 -1.7888912e-06 -2.3924049e-06 -1583.1555 0 Loop time of 1.55541 on 1 procs for 783 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 = -1583.10886968 -1583.15551847 -1583.15551847 Force two-norm initial, final = 10.4012 4.1978e-09 Force max component initial, final = 10.0338 2.76152e-09 Final line search alpha, max atom move = 1 2.76152e-09 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0776 | 1.0776 | 1.0776 | 0.0 | 69.28 Neigh | 0.27637 | 0.27637 | 0.27637 | 0.0 | 17.77 Comm | 0.061792 | 0.061792 | 0.061792 | 0.0 | 3.97 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.06 Other | | 0.1386 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 238 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 : 1850201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850201 -1583.8437 -1583.8437 -3271.1388 557.53272 -135.00116 -10235.948 -1583.8437 0 1850300 -1583.909 -1583.909 -68.304 -113.90355 -29.882577 -61.125876 -1583.909 0 1850400 -1583.9097 -1583.9097 6.0656573 10.172968 31.023483 -22.99948 -1583.9097 0 1850500 -1583.9097 -1583.9097 -8.9752117 9.1088304 -24.906417 -11.128048 -1583.9097 0 1850600 -1583.9097 -1583.9097 -0.97235812 -1.6782278 0.090727152 -1.3295737 -1583.9097 0 1850699 -1583.9097 -1583.9097 0.22736458 0.091953949 0.34438437 0.24575541 -1583.9097 0 Loop time of 1.0611 on 1 procs for 498 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 = -1583.84366138 -1583.90974211 -1583.90974211 Force two-norm initial, final = 12.2435 0.000539081 Force max component initial, final = 11.8108 0.000397215 Final line search alpha, max atom move = 1 0.000397215 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6796 | 0.6796 | 0.6796 | 0.0 | 64.05 Neigh | 0.24967 | 0.24967 | 0.24967 | 0.0 | 23.53 Comm | 0.044358 | 0.044358 | 0.044358 | 0.0 | 4.18 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.05 Other | | 0.08679 | | | 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: 59442 ave 59442 max 59442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59442 Ave neighs/atom = 512.431 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 : 1850699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850699 -1584.7133 -1584.7133 -3752.6382 483.37624 -68.602698 -11672.688 -1584.7133 0 1850700 -1584.7173 -1584.7173 1772.5632 2671.525 2420.6629 225.50165 -1584.7173 0 1850800 -1584.8006 -1584.8006 58.276257 12.07805 41.238253 121.51247 -1584.8006 0 1850900 -1584.8014 -1584.8014 7.3289573 14.516234 3.861847 3.6087905 -1584.8014 0 1851000 -1584.8014 -1584.8014 -19.712334 -38.19683 4.0975461 -25.037719 -1584.8014 0 1851100 -1584.8014 -1584.8014 -2.1977863 -3.4554109 -0.39405795 -2.74389 -1584.8014 0 1851190 -1584.8014 -1584.8014 0.26810175 0.12237768 -0.032790141 0.71471772 -1584.8014 0 Loop time of 1.07617 on 1 procs for 491 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 = -1584.71333601 -1584.80143232 -1584.80143232 Force two-norm initial, final = 13.9582 0.000839057 Force max component initial, final = 13.4627 0.000824326 Final line search alpha, max atom move = 1 0.000824326 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67361 | 0.67361 | 0.67361 | 0.0 | 62.59 Neigh | 0.26984 | 0.26984 | 0.26984 | 0.0 | 25.07 Comm | 0.044832 | 0.044832 | 0.044832 | 0.0 | 4.17 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.05 Other | | 0.08721 | | | 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: 59479 ave 59479 max 59479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59479 Ave neighs/atom = 512.75 Neighbor list builds = 228 Dangerous builds = 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 : 1851190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851190 -1585.7188 -1585.7188 -4262.4759 304.3451 -1.7774826 -13089.995 -1585.7188 0 1851200 -1585.8044 -1585.8044 -5022.4268 -9301.3701 -3052.8667 -2713.0436 -1585.8044 0 1851300 -1585.83 -1585.83 -164.24422 -240.6125 -104.41585 -147.70431 -1585.83 0 1851400 -1585.8308 -1585.8308 24.19697 -7.0840826 73.401979 6.273014 -1585.8308 0 1851500 -1585.8309 -1585.8309 -0.80682849 2.7611695 -6.0039721 0.82231712 -1585.8309 0 1851600 -1585.8309 -1585.8309 0.41865697 1.7562226 0.87887526 -1.379127 -1585.8309 0 1851700 -1585.8309 -1585.8309 -0.014822973 0.034793594 -0.06025726 -0.019005253 -1585.8309 0 1851800 -1585.8309 -1585.8309 0.000608862 -0.0022460438 0.004747923 -0.00067529316 -1585.8309 0 1851900 -1585.8309 -1585.8309 0.0010708538 0.0011474211 0.0011225676 0.00094257271 -1585.8309 0 1851902 -1585.8309 -1585.8309 3.0251232e-05 -0.0012394671 0.0012021886 0.00012803224 -1585.8309 0 Loop time of 1.55606 on 1 procs for 712 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1585.71879935 -1585.83086118 -1585.83086118 Force two-norm initial, final = 15.6413 2.22428e-06 Force max component initial, final = 15.0897 1.4279e-06 Final line search alpha, max atom move = 1 1.4279e-06 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0225 | 1.0225 | 1.0225 | 0.0 | 65.71 Neigh | 0.33133 | 0.33133 | 0.33133 | 0.0 | 21.29 Comm | 0.063923 | 0.063923 | 0.063923 | 0.0 | 4.11 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.05 Other | | 0.1372 | | | 8.82 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: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 266 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1851902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851902 -1586.8508 -1586.8508 -4639.5455 35.649466 70.935862 -14025.222 -1586.8508 0 1852000 -1586.9824 -1586.9824 43.759534 243.42127 -286.90001 174.75734 -1586.9824 0 1852100 -1586.9843 -1586.9843 -12.321065 -2.6757114 -23.26925 -11.018233 -1586.9843 0 1852200 -1586.9843 -1586.9843 20.749174 2.7156401 36.059366 23.472516 -1586.9843 0 1852300 -1586.9843 -1586.9843 -5.219213 -8.7056715 5.483745 -12.435712 -1586.9843 0 1852400 -1586.9843 -1586.9843 -1.9978868 -0.86928398 -3.1389102 -1.9854662 -1586.9843 0 1852500 -1586.9843 -1586.9843 -0.12468534 -0.78919223 -0.11856408 0.5337003 -1586.9843 0 1852600 -1586.9843 -1586.9843 0.026040194 -0.0701722 0.062603263 0.085689518 -1586.9843 0 1852700 -1586.9843 -1586.9843 -0.04762913 -0.053146754 -0.073583358 -0.016157277 -1586.9843 0 1852800 -1586.9843 -1586.9843 -0.0099992744 0.00033774727 -0.047888865 0.017553295 -1586.9843 0 1852900 -1586.9843 -1586.9843 -0.0025336978 0.0092844621 -0.0029493702 -0.013936185 -1586.9843 0 1853000 -1586.9843 -1586.9843 -2.8183089e-05 -2.4064997e-05 -0.00032908766 0.00026860339 -1586.9843 0 1853008 -1586.9843 -1586.9843 3.010749e-05 2.9929216e-05 3.1344378e-05 2.9048877e-05 -1586.9843 0 Loop time of 2.10849 on 1 procs for 1106 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 = -1586.85082661 -1586.98430951 -1586.98430951 Force two-norm initial, final = 16.772 9.26383e-08 Force max component initial, final = 16.1588 3.60935e-08 Final line search alpha, max atom move = 1 3.60935e-08 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.529 | 1.529 | 1.529 | 0.0 | 72.51 Neigh | 0.29585 | 0.29585 | 0.29585 | 0.0 | 14.03 Comm | 0.082107 | 0.082107 | 0.082107 | 0.0 | 3.89 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.01 Modify | 0.0012705 | 0.0012705 | 0.0012705 | 0.0 | 0.06 Other | | 0.2 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 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 : 1853008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853008 -1588.0797 -1588.0797 -4938.1421 -375.59293 252.28808 -14691.122 -1588.0797 0 1853100 -1588.2267 -1588.2267 -193.12661 -332.36629 -195.43168 -51.581863 -1588.2267 0 1853200 -1588.2282 -1588.2282 -9.2427961 3.3800738 -21.512296 -9.596166 -1588.2282 0 1853300 -1588.2283 -1588.2283 25.028571 5.8591507 12.585821 56.640743 -1588.2283 0 1853400 -1588.2283 -1588.2283 1.1594424 1.0944407 0.9077845 1.4761021 -1588.2283 0 1853500 -1588.2283 -1588.2283 0.030524848 0.053951047 0.10435464 -0.066731146 -1588.2283 0 1853600 -1588.2283 -1588.2283 0.0080015475 0.013043851 -0.0086546006 0.019615392 -1588.2283 0 1853700 -1588.2283 -1588.2283 0.00060189218 0.00028945024 0.00073332025 0.00078290606 -1588.2283 0 1853791 -1588.2283 -1588.2283 2.2813825e-07 1.9518569e-07 -1.4998469e-08 5.0422754e-07 -1588.2283 0 Loop time of 1.60299 on 1 procs for 783 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 = -1588.07974663 -1588.22834862 -1588.22834862 Force two-norm initial, final = 17.5789 6.94993e-10 Force max component initial, final = 16.9159 5.80625e-10 Final line search alpha, max atom move = 1 5.80625e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0805 | 1.0805 | 1.0805 | 0.0 | 67.40 Neigh | 0.31832 | 0.31832 | 0.31832 | 0.0 | 19.86 Comm | 0.064112 | 0.064112 | 0.064112 | 0.0 | 4.00 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.05 Other | | 0.139 | | | 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: 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 = 268 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 : 1853791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853791 -1589.3465 -1589.3465 -4941.6561 -956.81999 548.30485 -14416.453 -1589.3465 0 1853800 -1589.4639 -1589.4639 -3819.5092 -3077.6479 -9302.8348 921.95511 -1589.4639 0 1853900 -1589.4931 -1589.4931 319.98301 388.18235 312.14388 259.62279 -1589.4931 0 1854000 -1589.4941 -1589.4941 -31.609244 -48.576336 -49.27057 3.019176 -1589.4941 0 1854100 -1589.4941 -1589.4941 3.2297415 2.2913464 3.0674994 4.3303788 -1589.4941 0 1854167 -1589.4941 -1589.4941 0.10068269 0.2004844 -0.09693318 0.19849686 -1589.4941 0 Loop time of 0.875083 on 1 procs for 376 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.34647594 -1589.49409329 -1589.49409329 Force two-norm initial, final = 17.3105 0.000690718 Force max component initial, final = 16.5895 0.000230544 Final line search alpha, max atom move = 1 0.000230544 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52019 | 0.52019 | 0.52019 | 0.0 | 59.44 Neigh | 0.24902 | 0.24902 | 0.24902 | 0.0 | 28.46 Comm | 0.037212 | 0.037212 | 0.037212 | 0.0 | 4.25 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.05 Other | | 0.06812 | | | 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: 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 = 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 : 1854167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854167 -1590.5456 -1590.5456 -4660.9669 -1635.5865 921.29941 -13268.614 -1590.5456 0 1854200 -1590.6598 -1590.6598 -834.81485 1894.7257 -847.44802 -3551.7222 -1590.6598 0 1854300 -1590.6701 -1590.6701 15.238736 18.424089 18.567808 8.7243111 -1590.6701 0 1854400 -1590.6702 -1590.6702 7.1535743 4.9825409 13.843615 2.6345667 -1590.6702 0 1854500 -1590.6703 -1590.6703 -0.37397385 0.17909579 1.7083803 -3.0093976 -1590.6703 0 1854600 -1590.6703 -1590.6703 -1.1751928 -0.35494243 -6.641169 3.4705329 -1590.6703 0 1854700 -1590.6703 -1590.6703 -0.026237555 -0.31852911 -0.2250411 0.46485754 -1590.6703 0 1854800 -1590.6703 -1590.6703 -0.0043964675 0.0036065222 -0.013975059 -0.0028208659 -1590.6703 0 1854900 -1590.6703 -1590.6703 -9.0896241e-06 0.00021992463 -0.00022892867 -1.8264834e-05 -1590.6703 0 1854930 -1590.6703 -1590.6703 -8.9449202e-06 -1.1322131e-05 -1.23064e-05 -3.2062295e-06 -1590.6703 0 Loop time of 1.51211 on 1 procs for 763 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 = -1590.5456109 -1590.67027453 -1590.67027453 Force two-norm initial, final = 16.0365 2.12457e-08 Force max component initial, final = 15.2597 1.41453e-08 Final line search alpha, max atom move = 1 1.41453e-08 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0446 | 1.0446 | 1.0446 | 0.0 | 69.09 Neigh | 0.27298 | 0.27298 | 0.27298 | 0.0 | 18.05 Comm | 0.060189 | 0.060189 | 0.060189 | 0.0 | 3.98 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.06 Other | | 0.1333 | | | 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: 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 = 238 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854930 -1591.531 -1591.531 -3749.0098 -2332.5885 1548.4816 -10462.923 -1591.531 0 1855000 -1591.6065 -1591.6065 17.256351 -211.15641 7.1714408 255.75402 -1591.6065 0 1855100 -1591.6089 -1591.6089 45.745895 78.377046 37.239107 21.621532 -1591.6089 0 1855200 -1591.609 -1591.609 -27.573598 -48.044856 -31.241399 -3.4345387 -1591.609 0 1855300 -1591.609 -1591.609 -2.4564406 1.8741758 0.66316432 -9.9066621 -1591.609 0 1855400 -1591.609 -1591.609 -0.16917055 -0.92914616 -0.54235521 0.96398973 -1591.609 0 1855500 -1591.609 -1591.609 -0.26605141 -0.055635971 -0.40077182 -0.34174645 -1591.609 0 1855600 -1591.609 -1591.609 -0.00036700003 0.13300254 -0.076004286 -0.058099252 -1591.609 0 1855700 -1591.609 -1591.609 -0.0010600361 -0.0038921489 -0.0010004143 0.001712455 -1591.609 0 1855769 -1591.609 -1591.609 -0.00051757448 -0.00047660226 -0.00064777235 -0.00042834884 -1591.609 0 Loop time of 1.62399 on 1 procs for 839 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 = -1591.53100951 -1591.60896885 -1591.60896885 Force two-norm initial, final = 12.9527 1.60276e-06 Force max component initial, final = 12.0268 7.44219e-07 Final line search alpha, max atom move = 1 7.44219e-07 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1432 | 1.1432 | 1.1432 | 0.0 | 70.40 Neigh | 0.2713 | 0.2713 | 0.2713 | 0.0 | 16.71 Comm | 0.064114 | 0.064114 | 0.064114 | 0.0 | 3.95 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.02 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.06 Other | | 0.1442 | | | 8.88 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: 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 = 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 : 1855769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855769 -1592.1448 -1592.1448 -2423.7502 -3029.5933 2265.8483 -6507.5056 -1592.1448 0 1855800 -1592.171 -1592.171 -144.13872 -189.59823 -429.26286 186.44493 -1592.171 0 1855900 -1592.1735 -1592.1735 5.5789864 37.758993 18.556775 -39.578809 -1592.1735 0 1856000 -1592.1737 -1592.1737 -6.0233963 -5.2138121 -9.607063 -3.2493137 -1592.1737 0 1856100 -1592.1737 -1592.1737 -2.2015579 -3.4044345 1.109524 -4.3097631 -1592.1737 0 1856200 -1592.1737 -1592.1737 0.39153905 -1.9626698 1.3680695 1.7692174 -1592.1737 0 1856300 -1592.1737 -1592.1737 -0.52570298 -1.0943672 -0.64251117 0.15976943 -1592.1737 0 1856400 -1592.1737 -1592.1737 -0.27006854 -0.40001531 -0.21737112 -0.1928192 -1592.1737 0 1856500 -1592.1737 -1592.1737 -0.68041276 -1.2678892 -0.37722657 -0.39612248 -1592.1737 0 1856600 -1592.1737 -1592.1737 -0.067420449 -0.25175663 0.14986034 -0.10036506 -1592.1737 0 1856700 -1592.1737 -1592.1737 -0.022708661 -0.031728408 -0.0060585485 -0.030339025 -1592.1737 0 1856800 -1592.1737 -1592.1737 0.0093996008 0.01127151 -0.0043247095 0.021252002 -1592.1737 0 1856900 -1592.1737 -1592.1737 -0.0016466061 0.00078765362 -0.0007698493 -0.0049576228 -1592.1737 0 1857000 -1592.1737 -1592.1737 -0.0022929245 -0.0056908619 -0.0018960074 0.00070809573 -1592.1737 0 1857100 -1592.1737 -1592.1737 -0.00016060833 -0.0012687326 -0.0015038047 0.0022907123 -1592.1737 0 1857117 -1592.1737 -1592.1737 -0.00076169057 -0.00054841469 -0.0005755413 -0.0011611157 -1592.1737 0 Loop time of 2.42365 on 1 procs for 1348 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 = -1592.14483121 -1592.1736574 -1592.1736574 Force two-norm initial, final = 8.92397 2.61966e-06 Force max component initial, final = 7.47719 1.33422e-06 Final line search alpha, max atom move = 1 1.33422e-06 Iterations, force evaluations = 1348 2696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8789 | 1.8789 | 1.8789 | 0.0 | 77.52 Neigh | 0.21366 | 0.21366 | 0.21366 | 0.0 | 8.82 Comm | 0.089658 | 0.089658 | 0.089658 | 0.0 | 3.70 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.01 Modify | 0.0015149 | 0.0015149 | 0.0015149 | 0.0 | 0.06 Other | | 0.2396 | | | 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 = 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 : 1857117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857117 -1592.3058 -1592.3058 -556.15089 -3285.1881 3055.5463 -1438.8108 -1592.3058 0 1857200 -1592.308 -1592.308 -93.768001 41.470415 -189.46548 -133.30894 -1592.308 0 1857300 -1592.308 -1592.308 0.0047497541 3.3945874 -4.3715345 0.99119634 -1592.308 0 1857400 -1592.308 -1592.308 -0.067928519 -0.026156219 -0.083535177 -0.09409416 -1592.308 0 1857500 -1592.308 -1592.308 -0.022781257 -0.012068274 -0.016507593 -0.039767904 -1592.308 0 1857565 -1592.308 -1592.308 0.051504531 0.091215782 0.12477862 -0.061480807 -1592.308 0 Loop time of 0.863159 on 1 procs for 448 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 = -1592.30581737 -1592.30804794 -1592.30804794 Force two-norm initial, final = 5.43686 0.000193179 Force max component initial, final = 3.77381 0.000143298 Final line search alpha, max atom move = 1 0.000143298 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6141 | 0.6141 | 0.6141 | 0.0 | 71.15 Neigh | 0.13528 | 0.13528 | 0.13528 | 0.0 | 15.67 Comm | 0.033748 | 0.033748 | 0.033748 | 0.0 | 3.91 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.06 Other | | 0.07941 | | | 9.20 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: 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 = 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 : 1857565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857565 -1592.0616 -1592.0616 1041.7963 -3247.8871 3410.5023 2962.7738 -1592.0616 0 1857600 -1592.0676 -1592.0676 -50.042284 -47.503511 -49.417305 -53.206035 -1592.0676 0 1857700 -1592.0681 -1592.0681 3.7974725 4.4317767 6.0566589 0.903982 -1592.0681 0 1857800 -1592.0681 -1592.0681 1.4301457 0.10475533 4.0250081 0.16067363 -1592.0681 0 1857900 -1592.0681 -1592.0681 0.58805954 0.47757645 -0.19811459 1.4847168 -1592.0681 0 1858000 -1592.0681 -1592.0681 0.64638362 1.3450764 1.003997 -0.40992253 -1592.0681 0 1858100 -1592.0681 -1592.0681 -0.055780509 0.03255248 0.0020207536 -0.20191476 -1592.0681 0 1858116 -1592.0681 -1592.0681 -0.3578406 -0.23389409 -0.76626702 -0.0733607 -1592.0681 0 Loop time of 1.11236 on 1 procs for 551 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 = -1592.06161096 -1592.06807862 -1592.06807862 Force two-norm initial, final = 6.47364 0.00096088 Force max component initial, final = 3.91756 0.00088009 Final line search alpha, max atom move = 1 0.00088009 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76855 | 0.76855 | 0.76855 | 0.0 | 69.09 Neigh | 0.20059 | 0.20059 | 0.20059 | 0.0 | 18.03 Comm | 0.043758 | 0.043758 | 0.043758 | 0.0 | 3.93 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.06 Other | | 0.09865 | | | 8.87 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: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 162 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1858116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858116 -1592.4907 -1592.4907 -1940.7821 -384.99529 -332.26402 -5105.0869 -1592.4907 0 1858200 -1592.5078 -1592.5078 -29.111318 -20.873365 -37.656581 -28.804008 -1592.5078 0 1858300 -1592.5081 -1592.5081 39.68263 183.87359 -20.56689 -44.258806 -1592.5081 0 1858400 -1592.5081 -1592.5081 -0.43693071 -4.6986668 6.2357343 -2.8478597 -1592.5081 0 1858500 -1592.5081 -1592.5081 -0.73136231 -0.74135606 -0.85120056 -0.60153032 -1592.5081 0 1858600 -1592.5081 -1592.5081 0.027899106 0.14588256 0.080754116 -0.14293935 -1592.5081 0 1858700 -1592.5081 -1592.5081 0.0047693151 0.031585507 0.030566915 -0.047844477 -1592.5081 0 1858800 -1592.5081 -1592.5081 0.0024385956 0.023075012 0.0010098239 -0.016769049 -1592.5081 0 1858900 -1592.5081 -1592.5081 8.3733347e-06 0.00015663779 -0.00012582367 -5.6941129e-06 -1592.5081 0 1859000 -1592.5081 -1592.5081 2.5375272e-07 2.9108939e-07 -2.0164929e-07 6.7181806e-07 -1592.5081 0 1859031 -1592.5081 -1592.5081 -2.0161263e-09 5.7700982e-09 -2.3943871e-08 1.2125394e-08 -1592.5081 0 Loop time of 1.69584 on 1 procs for 915 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 = -1592.49073295 -1592.50809073 -1592.50809073 Force two-norm initial, final = 6.14207 7.99693e-11 Force max component initial, final = 5.86464 2.75003e-11 Final line search alpha, max atom move = 1 2.75003e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3015 | 1.3015 | 1.3015 | 0.0 | 76.75 Neigh | 0.16258 | 0.16258 | 0.16258 | 0.0 | 9.59 Comm | 0.064147 | 0.064147 | 0.064147 | 0.0 | 3.78 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.06 Other | | 0.1664 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 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 : 1859031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859031 -1592.0717 -1592.0717 1949.3791 -3180.1052 3837.8313 5190.4112 -1592.0717 0 1859100 -1592.0886 -1592.0886 -141.88859 -212.69828 -350.73337 137.76586 -1592.0886 0 1859200 -1592.0891 -1592.0891 -4.1372718 -4.7828998 -7.6531702 0.02425465 -1592.0891 0 1859300 -1592.0891 -1592.0891 1.5356897 0.45478174 3.0549589 1.0973284 -1592.0891 0 1859400 -1592.0891 -1592.0891 -0.17014913 -0.065598704 -0.16807234 -0.27677633 -1592.0891 0 1859500 -1592.0891 -1592.0891 0.31400091 0.66423396 1.1672796 -0.88951087 -1592.0891 0 1859600 -1592.0891 -1592.0891 -0.044887151 -0.02277747 -0.052027247 -0.059856738 -1592.0891 0 1859700 -1592.0891 -1592.0891 -0.027950524 -0.022911246 -0.037794886 -0.02314544 -1592.0891 0 1859800 -1592.0891 -1592.0891 2.0910656e-05 2.7927553e-05 2.3349261e-05 1.1455155e-05 -1592.0891 0 1859900 -1592.0891 -1592.0891 -2.0849394e-06 -1.5344168e-06 -2.0362026e-06 -2.6841987e-06 -1592.0891 0 1859922 -1592.0891 -1592.0891 5.6940167e-07 4.0327184e-07 1.551536e-06 -2.466028e-07 -1592.0891 0 Loop time of 1.64109 on 1 procs for 891 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.07174999 -1592.08913611 -1592.08913611 Force two-norm initial, final = 8.45522 1.87098e-09 Force max component initial, final = 5.96156 1.78201e-09 Final line search alpha, max atom move = 1 1.78201e-09 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2371 | 1.2371 | 1.2371 | 0.0 | 75.38 Neigh | 0.18445 | 0.18445 | 0.18445 | 0.0 | 11.24 Comm | 0.062409 | 0.062409 | 0.062409 | 0.0 | 3.80 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.0010688 | 0.0010688 | 0.0010688 | 0.0 | 0.07 Other | | 0.1558 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1859922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859922 -1591.5059 -1591.5059 2569.4409 -2712.0706 3504.7988 6915.5946 -1591.5059 0 1860000 -1591.535 -1591.535 68.252355 -37.622287 -21.997142 264.3765 -1591.535 0 1860100 -1591.5354 -1591.5354 -1.9471255 -2.7801361 -2.7223087 -0.33893161 -1591.5354 0 1860200 -1591.5354 -1591.5354 -12.373609 -4.646384 -17.218481 -15.255962 -1591.5354 0 1860300 -1591.5354 -1591.5354 0.1757922 0.084949208 0.16050299 0.28192441 -1591.5354 0 1860400 -1591.5354 -1591.5354 0.0047027319 0.0065023964 -0.012105219 0.019711018 -1591.5354 0 1860500 -1591.5354 -1591.5354 -0.010296106 -0.016708191 -0.0026595132 -0.011520615 -1591.5354 0 1860600 -1591.5354 -1591.5354 0.00077522084 -0.011145991 3.2460767e-05 0.013439193 -1591.5354 0 1860700 -1591.5354 -1591.5354 1.7437509e-06 7.5428452e-08 7.2052977e-07 4.4352946e-06 -1591.5354 0 1860800 -1591.5354 -1591.5354 5.1477219e-08 -3.1758383e-07 7.1528141e-07 -2.4326592e-07 -1591.5354 0 1860870 -1591.5354 -1591.5354 -9.8649905e-09 -7.5123806e-09 -7.6888929e-09 -1.4393698e-08 -1591.5354 0 Loop time of 1.76386 on 1 procs for 948 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 = -1591.50589923 -1591.53539473 -1591.53539473 Force two-norm initial, final = 9.73055 3.45983e-11 Force max component initial, final = 7.94444 1.65341e-11 Final line search alpha, max atom move = 1 1.65341e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3343 | 1.3343 | 1.3343 | 0.0 | 75.65 Neigh | 0.19381 | 0.19381 | 0.19381 | 0.0 | 10.99 Comm | 0.065791 | 0.065791 | 0.065791 | 0.0 | 3.73 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 0.06 Other | | 0.1686 | | | 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: 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 = 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 : 1860870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860870 -1590.9296 -1590.9296 2695.0957 -2267.9256 3086.5615 7266.6511 -1590.9296 0 1860900 -1590.9587 -1590.9587 -193.62647 -0.26352122 -469.46095 -111.15495 -1590.9587 0 1861000 -1590.9611 -1590.9611 -61.678317 -55.16648 -18.084686 -111.78379 -1590.9611 0 1861100 -1590.9611 -1590.9611 -3.2821315 -9.1373458 -3.812067 3.1030182 -1590.9611 0 1861200 -1590.9611 -1590.9611 3.2944263 2.4329965 9.5333737 -2.0830912 -1590.9611 0 1861300 -1590.9611 -1590.9611 -0.021110894 -0.04748558 0.6781451 -0.6939922 -1590.9611 0 1861400 -1590.9611 -1590.9611 -0.064795168 -0.037098874 -0.079372397 -0.077914232 -1590.9611 0 1861500 -1590.9611 -1590.9611 -0.05529657 -0.30392275 -0.31358828 0.45162132 -1590.9611 0 1861600 -1590.9611 -1590.9611 0.00039929664 0.00037724357 0.00040725997 0.00041338637 -1590.9611 0 1861700 -1590.9611 -1590.9611 2.644374e-08 1.2938513e-07 1.2153023e-07 -1.7158415e-07 -1590.9611 0 1861717 -1590.9611 -1590.9611 3.7319387e-07 9.5268324e-07 -1.4161147e-07 3.0850983e-07 -1590.9611 0 Loop time of 1.62015 on 1 procs for 847 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 = -1590.92958503 -1590.96114328 -1590.96114328 Force two-norm initial, final = 9.75798 1.19957e-09 Force max component initial, final = 8.34967 1.0951e-09 Final line search alpha, max atom move = 1 1.0951e-09 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1591 | 1.1591 | 1.1591 | 0.0 | 71.54 Neigh | 0.25022 | 0.25022 | 0.25022 | 0.0 | 15.44 Comm | 0.063099 | 0.063099 | 0.063099 | 0.0 | 3.89 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.02 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.06 Other | | 0.1465 | | | 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: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 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 : 1861717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861717 -1590.4153 -1590.4153 2457.0855 -1766.5161 2564.8117 6572.9608 -1590.4153 0 1861800 -1590.4407 -1590.4407 -451.81019 -583.73897 57.980017 -829.67161 -1590.4407 0 1861900 -1590.4412 -1590.4412 11.241873 2.8507389 21.14918 9.7256996 -1590.4412 0 1862000 -1590.4412 -1590.4412 9.5476513 9.5560526 10.462023 8.6248782 -1590.4412 0 1862100 -1590.4412 -1590.4412 1.3209747 3.2860692 0.79572555 -0.11887081 -1590.4412 0 1862200 -1590.4412 -1590.4412 0.04565231 0.59266127 -0.082991314 -0.37271303 -1590.4412 0 1862300 -1590.4412 -1590.4412 -0.013501826 -0.15830678 0.12457895 -0.0067776435 -1590.4412 0 1862400 -1590.4412 -1590.4412 0.042362644 0.0040590972 0.035636011 0.087392825 -1590.4412 0 1862500 -1590.4412 -1590.4412 -0.00059056617 -0.0074990248 0.0065787493 -0.00085142306 -1590.4412 0 1862600 -1590.4412 -1590.4412 -3.2366494e-05 -0.00012198539 5.8831672e-05 -3.3945762e-05 -1590.4412 0 1862698 -1590.4412 -1590.4412 1.5569353e-08 1.0609333e-07 1.1662069e-07 -1.7600596e-07 -1590.4412 0 Loop time of 1.85217 on 1 procs for 981 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 = -1590.41531236 -1590.44118463 -1590.44118463 Force two-norm initial, final = 8.654 2.86878e-10 Force max component initial, final = 7.55444 2.0228e-10 Final line search alpha, max atom move = 1 2.0228e-10 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3586 | 1.3586 | 1.3586 | 0.0 | 73.35 Neigh | 0.24855 | 0.24855 | 0.24855 | 0.0 | 13.42 Comm | 0.07144 | 0.07144 | 0.07144 | 0.0 | 3.86 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.06 Other | | 0.1722 | | | 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: 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 = 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 : 1862698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862698 -1590.0033 -1590.0033 1943.961 -1337.8793 1890.5404 5279.2218 -1590.0033 0 1862700 -1590.0045 -1590.0045 57.71607 825.95447 263.4139 -916.22016 -1590.0045 0 1862800 -1590.0201 -1590.0201 -10.540887 -381.21141 67.057664 282.53109 -1590.0201 0 1862900 -1590.0202 -1590.0202 -10.107181 -14.069671 -17.465533 1.2136597 -1590.0202 0 1863000 -1590.0202 -1590.0202 -1.758959 -0.89478018 -1.3922804 -2.9898164 -1590.0202 0 1863100 -1590.0202 -1590.0202 -0.13570481 -0.45858754 0.97214817 -0.92067508 -1590.0202 0 1863200 -1590.0202 -1590.0202 -0.059800823 -0.092680166 -0.29788989 0.21116759 -1590.0202 0 1863300 -1590.0202 -1590.0202 -0.097475607 -0.53610862 0.019016899 0.2246649 -1590.0202 0 1863400 -1590.0202 -1590.0202 0.067413641 0.080480419 0.080926762 0.040833742 -1590.0202 0 1863500 -1590.0202 -1590.0202 -0.021409251 -0.0071382699 -0.059367623 0.0022781403 -1590.0202 0 1863600 -1590.0202 -1590.0202 -0.0026722303 -0.0097136799 0.0065850433 -0.0048880542 -1590.0202 0 1863700 -1590.0202 -1590.0202 -0.0037755072 0.0029752084 -0.010714288 -0.0035874416 -1590.0202 0 1863800 -1590.0202 -1590.0202 -8.583685e-06 4.6163595e-05 1.4873955e-05 -8.6788605e-05 -1590.0202 0 1863900 -1590.0202 -1590.0202 -1.4644982e-06 -2.8496263e-06 1.7096276e-07 -1.7148311e-06 -1590.0202 0 1864000 -1590.0202 -1590.0202 8.9756666e-08 1.5322876e-07 7.765536e-08 3.8385875e-08 -1590.0202 0 1864020 -1590.0202 -1590.0202 -1.9804404e-09 -4.4447216e-09 1.3203373e-08 -1.4699972e-08 -1590.0202 0 Loop time of 2.32689 on 1 procs for 1322 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 = -1590.00328042 -1590.02016236 -1590.02016236 Force two-norm initial, final = 6.86755 2.77937e-11 Force max component initial, final = 6.06891 1.68984e-11 Final line search alpha, max atom move = 1 1.68984e-11 Iterations, force evaluations = 1322 2644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8248 | 1.8248 | 1.8248 | 0.0 | 78.42 Neigh | 0.18455 | 0.18455 | 0.18455 | 0.0 | 7.93 Comm | 0.08592 | 0.08592 | 0.08592 | 0.0 | 3.69 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.01 Modify | 0.0014765 | 0.0014765 | 0.0014765 | 0.0 | 0.06 Other | | 0.2298 | | | 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: 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 = 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 : 1864020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864020 -1589.7138 -1589.7138 1371.1476 -873.4129 1249.2188 3737.6367 -1589.7138 0 1864100 -1589.7221 -1589.7221 24.152487 66.217215 -3.3970049 9.6372515 -1589.7221 0 1864200 -1589.7222 -1589.7222 4.5105524 3.0707205 10.77628 -0.31534328 -1589.7222 0 1864300 -1589.7223 -1589.7223 0.0051973875 -0.54666126 -0.30551057 0.86776399 -1589.7223 0 1864400 -1589.7223 -1589.7223 0.30387315 -1.4940412 -0.10359851 2.5092592 -1589.7223 0 1864500 -1589.7223 -1589.7223 -0.022196796 0.023294161 0.06066444 -0.15054899 -1589.7223 0 1864600 -1589.7223 -1589.7223 -0.015417185 0.03974071 0.050661434 -0.1366537 -1589.7223 0 1864700 -1589.7223 -1589.7223 -0.025535011 0.0052114317 0.022283328 -0.10409979 -1589.7223 0 1864800 -1589.7223 -1589.7223 -0.00094508499 -0.0060853536 0.0079599023 -0.0047098037 -1589.7223 0 1864900 -1589.7223 -1589.7223 1.0962878e-05 4.008945e-05 5.1514436e-05 -5.8715253e-05 -1589.7223 0 1865000 -1589.7223 -1589.7223 2.6014073e-07 1.6303367e-06 -1.0523035e-07 -7.446842e-07 -1589.7223 0 1865057 -1589.7223 -1589.7223 8.3213618e-08 2.5398541e-07 -4.6921853e-08 4.2577293e-08 -1589.7223 0 Loop time of 1.93776 on 1 procs for 1037 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 = -1589.71376186 -1589.7222505 -1589.7222505 Force two-norm initial, final = 4.81059 4.94759e-10 Force max component initial, final = 4.29753 2.92083e-10 Final line search alpha, max atom move = 1 2.92083e-10 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4867 | 1.4867 | 1.4867 | 0.0 | 76.72 Neigh | 0.18691 | 0.18691 | 0.18691 | 0.0 | 9.65 Comm | 0.07207 | 0.07207 | 0.07207 | 0.0 | 3.72 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0012157 | 0.0012157 | 0.0012157 | 0.0 | 0.06 Other | | 0.1906 | | | 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: 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 = 151 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 : 1865057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865057 -1589.5578 -1589.5578 777.74511 -475.20218 725.6443 2082.7932 -1589.5578 0 1865100 -1589.5603 -1589.5603 -186.11735 -180.31545 -180.01325 -198.02335 -1589.5603 0 1865200 -1589.5604 -1589.5604 2.2373711 0.97338516 3.6110287 2.1276994 -1589.5604 0 1865300 -1589.5604 -1589.5604 0.708412 -0.022609025 1.208381 0.93946407 -1589.5604 0 1865400 -1589.5604 -1589.5604 -0.017749145 -0.057607831 0.0040946916 0.00026570434 -1589.5604 0 1865500 -1589.5604 -1589.5604 0.00066194279 -0.00045564911 0.00082884812 0.0016126293 -1589.5604 0 1865600 -1589.5604 -1589.5604 -1.0598705e-06 1.3039071e-05 4.7566322e-05 -6.3785004e-05 -1589.5604 0 1865700 -1589.5604 -1589.5604 -5.2364334e-05 -2.4747328e-05 1.7775916e-05 -0.00015012159 -1589.5604 0 1865721 -1589.5604 -1589.5604 -3.8044161e-06 -1.0500204e-06 -3.2329537e-06 -7.1302742e-06 -1589.5604 0 Loop time of 1.22268 on 1 procs for 664 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 = -1589.55782715 -1589.56041814 -1589.56041814 Force two-norm initial, final = 2.68434 1.08634e-08 Force max component initial, final = 2.39512 8.19943e-09 Final line search alpha, max atom move = 1 8.19943e-09 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93007 | 0.93007 | 0.93007 | 0.0 | 76.07 Neigh | 0.12505 | 0.12505 | 0.12505 | 0.0 | 10.23 Comm | 0.046064 | 0.046064 | 0.046064 | 0.0 | 3.77 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.06 Other | | 0.1206 | | | 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: 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 = 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 : 1865721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865721 -1589.5391 -1589.5391 103.98706 -64.908859 94.521324 282.34873 -1589.5391 0 1865800 -1589.5392 -1589.5392 -0.055676994 1.060435 -2.2959325 1.0684665 -1589.5392 0 1865900 -1589.5392 -1589.5392 -0.43996099 0.20073719 -0.75358232 -0.76703785 -1589.5392 0 1866000 -1589.5392 -1589.5392 -0.24860139 -0.36875164 0.075016173 -0.45206869 -1589.5392 0 1866100 -1589.5392 -1589.5392 0.0019761714 -0.0021238415 0.0021703771 0.0058819786 -1589.5392 0 1866200 -1589.5392 -1589.5392 -0.00046316379 -0.00043659501 -0.00064342685 -0.0003094695 -1589.5392 0 1866268 -1589.5392 -1589.5392 -7.2124835e-05 0.00053978204 -0.00051887272 -0.00023728383 -1589.5392 0 Loop time of 0.989051 on 1 procs for 547 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 = -1589.53913384 -1589.53918599 -1589.53918599 Force two-norm initial, final = 0.364086 9.36762e-07 Force max component initial, final = 0.324714 6.20782e-07 Final line search alpha, max atom move = 1 6.20782e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77287 | 0.77287 | 0.77287 | 0.0 | 78.14 Neigh | 0.079019 | 0.079019 | 0.079019 | 0.0 | 7.99 Comm | 0.036836 | 0.036836 | 0.036836 | 0.0 | 3.72 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.07 Other | | 0.09952 | | | 10.06 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: 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 = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1866268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866268 -1589.6575 -1589.6575 -579.84564 247.41197 -496.61099 -1490.3379 -1589.6575 0 1866300 -1589.6587 -1589.6587 47.613009 131.92405 -42.807716 53.722694 -1589.6587 0 1866400 -1589.6588 -1589.6588 -1.0894442 -0.64012648 -1.6903156 -0.93789067 -1589.6588 0 1866500 -1589.6588 -1589.6588 1.0645129 0.39186715 1.6781929 1.1234787 -1589.6588 0 1866600 -1589.6588 -1589.6588 -0.16929671 0.47888062 -0.064237533 -0.92253322 -1589.6588 0 1866700 -1589.6588 -1589.6588 -0.047480895 -0.055311743 -0.15203895 0.064908005 -1589.6588 0 1866800 -1589.6588 -1589.6588 0.0087683486 0.011905126 -0.02030119 0.03470111 -1589.6588 0 1866900 -1589.6588 -1589.6588 -0.00079837412 -0.00044035867 -0.00084678043 -0.0011079833 -1589.6588 0 1866932 -1589.6588 -1589.6588 -0.00060843302 -0.00063754812 -0.00045494044 -0.0007328105 -1589.6588 0 Loop time of 1.21166 on 1 procs for 664 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 = -1589.65751982 -1589.65884301 -1589.65884301 Force two-norm initial, final = 1.891 1.88121e-06 Force max component initial, final = 1.71397 8.42777e-07 Final line search alpha, max atom move = 1 8.42777e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93577 | 0.93577 | 0.93577 | 0.0 | 77.23 Neigh | 0.11173 | 0.11173 | 0.11173 | 0.0 | 9.22 Comm | 0.044918 | 0.044918 | 0.044918 | 0.0 | 3.71 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.06 Other | | 0.1183 | | | 9.77 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: 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 = 100 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1866932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866932 -1589.9105 -1589.9105 -1097.4204 775.68938 -1019.74 -3048.2105 -1589.9105 0 1867000 -1589.9164 -1589.9164 42.35547 196.97593 -124.41485 54.505331 -1589.9164 0 1867100 -1589.9165 -1589.9165 -0.13992041 16.283426 3.5382005 -20.241388 -1589.9165 0 1867200 -1589.9165 -1589.9165 -7.0296019 -27.872292 -4.9402388 11.723725 -1589.9165 0 1867300 -1589.9165 -1589.9165 0.12917957 -0.24207372 0.065904351 0.56370809 -1589.9165 0 1867400 -1589.9165 -1589.9165 -0.098275799 0.073176387 -0.014990431 -0.35301335 -1589.9165 0 1867500 -1589.9165 -1589.9165 -0.024643896 -0.030334511 0.052918958 -0.096516136 -1589.9165 0 1867600 -1589.9165 -1589.9165 0.010422293 -0.00037852955 0.024082182 0.0075632262 -1589.9165 0 1867700 -1589.9165 -1589.9165 -1.8945878e-05 -9.7229342e-06 -9.0523038e-06 -3.8062396e-05 -1589.9165 0 1867800 -1589.9165 -1589.9165 -4.3878798e-09 1.9613103e-08 -6.8102664e-08 3.5325922e-08 -1589.9165 0 1867900 -1589.9165 -1589.9165 -2.6436513e-07 -5.8706111e-08 -3.4425119e-07 -3.9013808e-07 -1589.9165 0 1867914 -1589.9165 -1589.9165 -2.2393263e-08 -5.9783364e-08 6.937195e-08 -7.6768376e-08 -1589.9165 0 Loop time of 1.82543 on 1 procs for 982 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 = -1589.91052638 -1589.91648466 -1589.91648466 Force two-norm initial, final = 3.93787 1.48223e-10 Force max component initial, final = 3.50541 8.82845e-11 Final line search alpha, max atom move = 1 8.82845e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3701 | 1.3701 | 1.3701 | 0.0 | 75.05 Neigh | 0.21007 | 0.21007 | 0.21007 | 0.0 | 11.51 Comm | 0.068633 | 0.068633 | 0.068633 | 0.0 | 3.76 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.02 Modify | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.07 Other | | 0.1752 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1867914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867914 -1590.2894 -1590.2894 -1666.9998 1119.6622 -1581.594 -4539.0677 -1590.2894 0 1868000 -1590.3027 -1590.3027 -10.093495 255.542 -188.10038 -97.722104 -1590.3027 0 1868100 -1590.3028 -1590.3028 -18.491885 -10.925607 1.8538292 -46.403879 -1590.3028 0 1868200 -1590.3028 -1590.3028 -7.6873292 -16.30104 -4.4688944 -2.292053 -1590.3028 0 1868300 -1590.3028 -1590.3028 -0.060614959 0.19146262 -0.22276921 -0.15053828 -1590.3028 0 1868400 -1590.3028 -1590.3028 0.029242693 0.017624455 0.014441945 0.05566168 -1590.3028 0 1868500 -1590.3028 -1590.3028 0.00065944231 -0.00044368402 0.0012387928 0.0011832181 -1590.3028 0 1868600 -1590.3028 -1590.3028 4.5510054e-05 -2.8901147e-05 0.00011823188 4.7199427e-05 -1590.3028 0 1868670 -1590.3028 -1590.3028 2.837078e-05 3.8553776e-05 1.9467944e-05 2.7090621e-05 -1590.3028 0 Loop time of 1.43039 on 1 procs for 756 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 = -1590.28944577 -1590.30280335 -1590.30280335 Force two-norm initial, final = 5.87534 5.88128e-08 Force max component initial, final = 5.21929 4.43213e-08 Final line search alpha, max atom move = 1 4.43213e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0399 | 1.0399 | 1.0399 | 0.0 | 72.70 Neigh | 0.20215 | 0.20215 | 0.20215 | 0.0 | 14.13 Comm | 0.054987 | 0.054987 | 0.054987 | 0.0 | 3.84 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.06 Other | | 0.1324 | | | 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: 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 = 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 : 1868670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868670 -1590.7765 -1590.7765 -2091.9034 1508.4424 -2095.447 -5688.7056 -1590.7765 0 1868700 -1590.7962 -1590.7962 -835.97887 -614.59644 -1893.971 0.63082169 -1590.7962 0 1868800 -1590.7981 -1590.7981 14.32568 -15.034644 40.552858 17.458826 -1590.7981 0 1868900 -1590.7982 -1590.7982 7.2432482 14.487997 12.623707 -5.3819599 -1590.7982 0 1869000 -1590.7982 -1590.7982 -0.59399221 -2.1759001 0.69455941 -0.3006359 -1590.7982 0 1869100 -1590.7982 -1590.7982 0.19764799 1.5016615 -2.0797913 1.1710738 -1590.7982 0 1869200 -1590.7982 -1590.7982 -0.1505344 -0.13773584 -0.0042177988 -0.30964954 -1590.7982 0 1869300 -1590.7982 -1590.7982 0.12232757 -0.99006966 0.46301331 0.89403908 -1590.7982 0 1869331 -1590.7982 -1590.7982 0.087909106 0.21722147 -0.068670579 0.11517642 -1590.7982 0 Loop time of 1.31361 on 1 procs for 661 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 = -1590.77650557 -1590.79815629 -1590.79815629 Force two-norm initial, final = 7.43691 0.000440678 Force max component initial, final = 6.54009 0.000249656 Final line search alpha, max atom move = 1 0.000249656 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93601 | 0.93601 | 0.93601 | 0.0 | 71.25 Neigh | 0.20666 | 0.20666 | 0.20666 | 0.0 | 15.73 Comm | 0.050697 | 0.050697 | 0.050697 | 0.0 | 3.86 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.06 Other | | 0.1193 | | | 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: 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 = 177 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 : 1869331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869331 -1591.3369 -1591.3369 -2396.0503 1913.8163 -2572.6604 -6529.3067 -1591.3369 0 1869400 -1591.3647 -1591.3647 -37.500187 -273.45099 223.3991 -62.448669 -1591.3647 0 1869500 -1591.3653 -1591.3653 3.6834511 6.9746247 1.2141223 2.8616062 -1591.3653 0 1869600 -1591.3653 -1591.3653 2.6733725 11.147303 -2.4646637 -0.66252209 -1591.3653 0 1869700 -1591.3653 -1591.3653 -0.86245366 -4.8207467 0.11339812 2.1199876 -1591.3653 0 1869800 -1591.3653 -1591.3653 0.43051876 0.45866692 1.0563055 -0.22341611 -1591.3653 0 1869900 -1591.3653 -1591.3653 0.14429888 0.012864797 0.044999726 0.3750321 -1591.3653 0 1870000 -1591.3653 -1591.3653 0.33519368 0.031606939 0.14292168 0.83105243 -1591.3653 0 1870100 -1591.3653 -1591.3653 0.086464326 0.13781192 0.037581846 0.083999215 -1591.3653 0 1870176 -1591.3653 -1591.3653 0.014634147 0.046305508 0.037942333 -0.040345398 -1591.3653 0 Loop time of 1.6269 on 1 procs for 845 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 = -1591.3369055 -1591.36533025 -1591.36533025 Force two-norm initial, final = 8.64443 0.000100055 Force max component initial, final = 7.50489 5.32045e-05 Final line search alpha, max atom move = 1 5.32045e-05 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.182 | 1.182 | 1.182 | 0.0 | 72.65 Neigh | 0.23186 | 0.23186 | 0.23186 | 0.0 | 14.25 Comm | 0.062705 | 0.062705 | 0.062705 | 0.0 | 3.85 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.06 Other | | 0.1492 | | | 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: 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 = 207 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 : 1870176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870176 -1591.9118 -1591.9118 -2417.0567 2343.624 -3032.067 -6562.7272 -1591.9118 0 1870200 -1591.9377 -1591.9377 -202.90799 -616.68774 -176.37793 184.34171 -1591.9377 0 1870300 -1591.941 -1591.941 -32.854996 23.771692 -105.07825 -17.258432 -1591.941 0 1870400 -1591.9411 -1591.9411 5.6014782 43.790863 12.772477 -39.758905 -1591.9411 0 1870500 -1591.9411 -1591.9411 -1.4631169 -0.083219958 -2.169208 -2.1369228 -1591.9411 0 1870600 -1591.9411 -1591.9411 -0.59697523 -1.9671883 0.042207136 0.1340555 -1591.9411 0 1870700 -1591.9411 -1591.9411 0.058713165 0.028640217 0.01198183 0.13551745 -1591.9411 0 1870800 -1591.9411 -1591.9411 0.061920458 0.0061882308 0.14551312 0.034060024 -1591.9411 0 1870900 -1591.9411 -1591.9411 0.024335878 0.020445852 0.016876077 0.035685705 -1591.9411 0 1871000 -1591.9411 -1591.9411 0.016866546 0.023196557 0.011294431 0.016108651 -1591.9411 0 1871100 -1591.9411 -1591.9411 0.00029599324 0.0014437394 0.002063333 -0.0026190926 -1591.9411 0 1871200 -1591.9411 -1591.9411 0.0041762766 0.0013456197 -0.00037138497 0.011554595 -1591.9411 0 1871251 -1591.9411 -1591.9411 -2.7012449e-06 9.8886815e-05 9.7790055e-05 -0.0002047806 -1591.9411 0 Loop time of 1.89801 on 1 procs for 1075 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.9117808 -1591.94105734 -1591.94105734 Force two-norm initial, final = 9.01147 3.2781e-07 Force max component initial, final = 7.54147 2.35335e-07 Final line search alpha, max atom move = 1 2.35335e-07 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4488 | 1.4488 | 1.4488 | 0.0 | 76.33 Neigh | 0.19565 | 0.19565 | 0.19565 | 0.0 | 10.31 Comm | 0.072162 | 0.072162 | 0.072162 | 0.0 | 3.80 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.02 Modify | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.06 Other | | 0.1799 | | | 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: 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 = 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 : 1871251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871251 -1592.4024 -1592.4024 -1980.3528 2839.8144 -3369.0834 -5411.7894 -1592.4024 0 1871300 -1592.4224 -1592.4224 -741.81624 -622.64558 -1107.7515 -495.05169 -1592.4224 0 1871400 -1592.4233 -1592.4233 22.394294 66.556116 17.990677 -17.36391 -1592.4233 0 1871500 -1592.4233 -1592.4233 -4.2295763 -3.3581671 0.48803965 -9.8186016 -1592.4233 0 1871600 -1592.4233 -1592.4233 2.792024 9.9670431 4.0753625 -5.6663335 -1592.4233 0 1871700 -1592.4233 -1592.4233 -1.0118469 -0.71364266 -1.7334352 -0.58846284 -1592.4233 0 1871800 -1592.4233 -1592.4233 -0.0086796763 -0.040412884 -0.17575393 0.19012778 -1592.4233 0 1871900 -1592.4233 -1592.4233 0.0062964694 0.0067740423 -0.0057706694 0.017886035 -1592.4233 0 1872000 -1592.4233 -1592.4233 -1.7965451e-05 7.1428117e-05 -0.00011929912 -6.0253475e-06 -1592.4233 0 1872100 -1592.4233 -1592.4233 -1.5928044e-08 8.4760596e-09 -8.1493572e-08 2.5233381e-08 -1592.4233 0 1872152 -1592.4233 -1592.4233 -2.0690297e-08 -2.1449985e-08 -2.7301844e-08 -1.3319062e-08 -1592.4233 0 Loop time of 1.65419 on 1 procs for 901 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 = -1592.4024073 -1592.42329795 -1592.42329795 Force two-norm initial, final = 8.23402 5.4269e-11 Force max component initial, final = 6.2174 3.13654e-11 Final line search alpha, max atom move = 1 3.13654e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2582 | 1.2582 | 1.2582 | 0.0 | 76.06 Neigh | 0.17328 | 0.17328 | 0.17328 | 0.0 | 10.48 Comm | 0.061512 | 0.061512 | 0.061512 | 0.0 | 3.72 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.06 Other | | 0.1599 | | | 9.67 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: 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 = 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 : 1872152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872152 -1592.6698 -1592.6698 -1041.0632 3305.1008 -3530.6417 -2897.6487 -1592.6698 0 1872200 -1592.6762 -1592.6762 -128.41802 -67.366292 -55.669701 -262.21806 -1592.6762 0 1872300 -1592.6764 -1592.6764 -12.410057 9.2851849 -38.403392 -8.1119644 -1592.6764 0 1872400 -1592.6764 -1592.6764 -0.88069487 -4.7591498 5.115082 -2.9980169 -1592.6764 0 1872500 -1592.6764 -1592.6764 0.3296476 0.42592387 -0.013805594 0.57682454 -1592.6764 0 1872600 -1592.6764 -1592.6764 -0.078732072 0.27278214 -0.48323659 -0.025741776 -1592.6764 0 1872669 -1592.6764 -1592.6764 0.11641869 -0.12233647 -0.065042262 0.5366348 -1592.6764 0 Loop time of 1.08403 on 1 procs for 517 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 = -1592.66975157 -1592.67644063 -1592.67644063 Force two-norm initial, final = 6.55432 0.000647409 Force max component initial, final = 4.05544 0.000616424 Final line search alpha, max atom move = 1 0.000616424 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74994 | 0.74994 | 0.74994 | 0.0 | 69.18 Neigh | 0.1932 | 0.1932 | 0.1932 | 0.0 | 17.82 Comm | 0.042305 | 0.042305 | 0.042305 | 0.0 | 3.90 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.06 Other | | 0.09785 | | | 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: 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 = 158 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 : 1872669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872669 -1592.5629 -1592.5629 510.64335 3628.823 -3363.0656 1266.1727 -1592.5629 0 1872700 -1592.5648 -1592.5648 -184.44959 -287.83906 -31.732898 -233.77681 -1592.5648 0 1872800 -1592.5649 -1592.5649 5.1561822 -13.534133 3.9932857 25.009394 -1592.5649 0 1872900 -1592.5649 -1592.5649 6.5111849 10.050331 10.251453 -0.76822966 -1592.5649 0 1873000 -1592.5649 -1592.5649 0.22319356 -0.70246812 1.7471852 -0.37513639 -1592.5649 0 1873100 -1592.5649 -1592.5649 0.035852074 0.025340474 0.055671969 0.02654378 -1592.5649 0 1873172 -1592.5649 -1592.5649 0.0021640722 0.0075741175 -0.00095551752 -0.00012638332 -1592.5649 0 Loop time of 0.97169 on 1 procs for 503 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 = -1592.5628636 -1592.5648531 -1592.5648531 Force two-norm initial, final = 5.88224 1.92167e-05 Force max component initial, final = 4.16781 8.69747e-06 Final line search alpha, max atom move = 1 8.69747e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70313 | 0.70313 | 0.70313 | 0.0 | 72.36 Neigh | 0.1431 | 0.1431 | 0.1431 | 0.0 | 14.73 Comm | 0.036875 | 0.036875 | 0.036875 | 0.0 | 3.79 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.06 Other | | 0.08787 | | | 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: 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 = 122 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 : 1873172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873172 -1591.9903 -1591.9903 2454.5989 3614.9478 -2898.8385 6647.6874 -1591.9903 0 1873200 -1592.0163 -1592.0163 20.823546 21.513813 114.63799 -73.681169 -1592.0163 0 1873300 -1592.0183 -1592.0183 20.928138 -19.759496 71.924892 10.619016 -1592.0183 0 1873400 -1592.0184 -1592.0184 4.7675044 9.9810089 10.721452 -6.3999482 -1592.0184 0 1873500 -1592.0184 -1592.0184 -1.2872449 -0.40707628 -4.1163822 0.66172378 -1592.0184 0 1873574 -1592.0184 -1592.0184 -0.43202136 -0.70077747 -0.42926523 -0.16602138 -1592.0184 0 Loop time of 0.857673 on 1 procs for 402 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.99026498 -1592.01837015 -1592.01837015 Force two-norm initial, final = 9.59268 0.00113642 Force max component initial, final = 7.63542 0.000804957 Final line search alpha, max atom move = 1 0.000804957 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55809 | 0.55809 | 0.55809 | 0.0 | 65.07 Neigh | 0.19436 | 0.19436 | 0.19436 | 0.0 | 22.66 Comm | 0.03467 | 0.03467 | 0.03467 | 0.0 | 4.04 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.05 Other | | 0.06999 | | | 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: 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 = 174 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1873574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873574 -1590.9944 -1590.9944 4421.9421 3256.5046 -2189.5991 12198.921 -1590.9944 0 1873600 -1591.0724 -1591.0724 -54.075973 -36.203805 177.94722 -303.97134 -1591.0724 0 1873700 -1591.08 -1591.08 72.900182 459.83722 -250.43804 9.3013663 -1591.08 0 1873800 -1591.0804 -1591.0804 3.1659221 7.2571766 8.3031734 -6.0625836 -1591.0804 0 1873900 -1591.0804 -1591.0804 0.30705126 -1.599763 1.5718515 0.94906532 -1591.0804 0 1874000 -1591.0804 -1591.0804 19.104405 5.7692492 25.144503 26.399464 -1591.0804 0 1874100 -1591.0804 -1591.0804 -3.4648649 -3.9682404 -1.6763449 -4.7500094 -1591.0804 0 1874200 -1591.0804 -1591.0804 -0.67529379 -1.2155663 0.46569638 -1.2760114 -1591.0804 0 1874300 -1591.0804 -1591.0804 -0.027672854 -0.028458434 -0.030461055 -0.024099072 -1591.0804 0 1874361 -1591.0804 -1591.0804 1.4498138e-05 3.1012947e-05 1.4098507e-06 1.1071615e-05 -1591.0804 0 Loop time of 1.65935 on 1 procs for 787 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.99439087 -1591.08041691 -1591.08041691 Force two-norm initial, final = 15.3087 4.75469e-08 Force max component initial, final = 14.0145 3.56413e-08 Final line search alpha, max atom move = 1 3.56413e-08 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1255 | 1.1255 | 1.1255 | 0.0 | 67.83 Neigh | 0.32361 | 0.32361 | 0.32361 | 0.0 | 19.50 Comm | 0.065475 | 0.065475 | 0.065475 | 0.0 | 3.95 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.05 Other | | 0.1436 | | | 8.66 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 276 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 : 1874361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874361 -1589.7373 -1589.7373 5797.4452 2480.3286 -1471.88 16383.887 -1589.7373 0 1874400 -1589.8753 -1589.8753 -135.37618 -150.44866 -180.53376 -75.146116 -1589.8753 0 1874500 -1589.8836 -1589.8836 -15.907708 134.34241 -120.77096 -61.29457 -1589.8836 0 1874600 -1589.884 -1589.884 -10.912578 -6.7140801 -16.639563 -9.3840905 -1589.884 0 1874700 -1589.8841 -1589.8841 64.077966 121.87495 -5.5898089 75.94876 -1589.8841 0 1874800 -1589.8841 -1589.8841 -0.052459277 4.3941297 -13.566137 9.0146291 -1589.8841 0 1874900 -1589.8841 -1589.8841 0.63636077 0.076696986 1.1420959 0.69028947 -1589.8841 0 1875000 -1589.8841 -1589.8841 0.036602695 0.028197691 0.11777713 -0.036166733 -1589.8841 0 1875100 -1589.8841 -1589.8841 0.011365251 0.0071771998 0.0029381201 0.023980433 -1589.8841 0 1875200 -1589.8841 -1589.8841 0.00053748156 -8.2347841e-05 -0.0023899116 0.0040847041 -1589.8841 0 1875251 -1589.8841 -1589.8841 -4.1691979e-05 -5.8011779e-05 -3.0976499e-05 -3.6087659e-05 -1589.8841 0 Loop time of 1.83105 on 1 procs for 890 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 = -1589.73727507 -1589.88406371 -1589.88406371 Force two-norm initial, final = 19.9174 1.75088e-07 Force max component initial, final = 18.8296 6.67103e-08 Final line search alpha, max atom move = 1 6.67103e-08 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2608 | 1.2608 | 1.2608 | 0.0 | 68.85 Neigh | 0.33679 | 0.33679 | 0.33679 | 0.0 | 18.39 Comm | 0.072205 | 0.072205 | 0.072205 | 0.0 | 3.94 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.06 Other | | 0.16 | | | 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: 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 = 284 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1875251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875251 -1588.3994 -1588.3994 6447.6129 1647.4214 -898.67938 18594.097 -1588.3994 0 1875300 -1588.5728 -1588.5728 -192.94268 -569.11848 -140.0623 130.35274 -1588.5728 0 1875400 -1588.5806 -1588.5806 -817.25662 -716.73328 -852.04147 -882.99512 -1588.5806 0 1875500 -1588.5807 -1588.5807 -12.561942 -52.875756 -43.77291 58.962838 -1588.5807 0 1875600 -1588.5807 -1588.5807 6.0742206 20.908806 6.2527745 -8.9389189 -1588.5807 0 1875700 -1588.5807 -1588.5807 -0.43486023 -1.9061646 -0.85984474 1.4614287 -1588.5807 0 1875800 -1588.5807 -1588.5807 -2.360631 -3.5003667 -1.5258512 -2.0556751 -1588.5807 0 1875900 -1588.5807 -1588.5807 0.23527916 0.41221843 0.45407203 -0.16045299 -1588.5807 0 1876000 -1588.5807 -1588.5807 -0.00071212938 0.0084386564 -0.011379403 0.00080435831 -1588.5807 0 1876100 -1588.5807 -1588.5807 -0.001520516 -0.0027629057 -0.00050412271 -0.0012945197 -1588.5807 0 1876200 -1588.5807 -1588.5807 -6.2157039e-07 5.0174434e-06 -1.4549944e-06 -5.4271602e-06 -1588.5807 0 1876300 -1588.5807 -1588.5807 -4.636452e-08 -7.6038603e-08 5.7629284e-09 -6.8817885e-08 -1588.5807 0 1876400 -1588.5807 -1588.5807 1.3806506e-08 2.787096e-08 1.8226108e-08 -4.6775499e-09 -1588.5807 0 1876406 -1588.5807 -1588.5807 2.3435026e-08 1.8839589e-08 -1.4699981e-08 6.6165469e-08 -1588.5807 0 Loop time of 2.19414 on 1 procs for 1155 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 = -1588.39943462 -1588.58072605 -1588.58072605 Force two-norm initial, final = 22.3835 9.83936e-11 Force max component initial, final = 21.3808 7.60743e-11 Final line search alpha, max atom move = 1 7.60743e-11 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.623 | 1.623 | 1.623 | 0.0 | 73.97 Neigh | 0.28256 | 0.28256 | 0.28256 | 0.0 | 12.88 Comm | 0.082876 | 0.082876 | 0.082876 | 0.0 | 3.78 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.02 Modify | 0.0013664 | 0.0013664 | 0.0013664 | 0.0 | 0.06 Other | | 0.204 | | | 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: 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 = 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 : 1876406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876406 -1587.1036 -1587.1036 6432.1021 731.43955 -484.85022 19049.717 -1587.1036 0 1876500 -1587.2876 -1587.2876 -788.82371 -1051.8898 -204.4325 -1110.1488 -1587.2876 0 1876600 -1587.2892 -1587.2892 -271.02787 -335.2581 -325.83718 -151.98834 -1587.2892 0 1876700 -1587.2893 -1587.2893 -3.3664615 -13.352886 -2.5494476 5.8029488 -1587.2893 0 1876800 -1587.2893 -1587.2893 -2.3908492 -0.98039035 -3.1299287 -3.0622287 -1587.2893 0 1876900 -1587.2893 -1587.2893 -0.043374882 1.1529571 -0.82817245 -0.45490932 -1587.2893 0 1877000 -1587.2893 -1587.2893 0.00050200987 -0.00060396582 0.0028072958 -0.0006973004 -1587.2893 0 1877100 -1587.2893 -1587.2893 0.00010911174 0.00016319918 0.00010529777 5.8838264e-05 -1587.2893 0 1877107 -1587.2893 -1587.2893 6.0462812e-06 -1.3153432e-05 2.0321064e-06 2.926017e-05 -1587.2893 0 Loop time of 1.41981 on 1 procs for 701 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 = -1587.10358466 -1587.289338 -1587.289338 Force two-norm initial, final = 22.8348 1.76149e-07 Force max component initial, final = 21.9177 3.36629e-08 Final line search alpha, max atom move = 1 3.36629e-08 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95978 | 0.95978 | 0.95978 | 0.0 | 67.60 Neigh | 0.28299 | 0.28299 | 0.28299 | 0.0 | 19.93 Comm | 0.05618 | 0.05618 | 0.05618 | 0.0 | 3.96 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.05 Other | | 0.1199 | | | 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: 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 = 248 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 : 1877107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877107 -1585.9167 -1585.9167 6044.1138 89.020471 -214.71237 18258.033 -1585.9167 0 1877200 -1586.0834 -1586.0834 -343.62214 -300.82977 -560.05358 -169.98306 -1586.0834 0 1877300 -1586.0846 -1586.0846 14.737556 9.121399 38.839668 -3.7483993 -1586.0846 0 1877400 -1586.0847 -1586.0847 15.169851 36.702273 -4.9909465 13.798226 -1586.0847 0 1877500 -1586.0847 -1586.0847 -1.4191782 0.91125612 -0.76383029 -4.4049605 -1586.0847 0 1877600 -1586.0847 -1586.0847 0.24279811 1.8728737 -2.7555775 1.6110982 -1586.0847 0 1877700 -1586.0847 -1586.0847 -0.031277663 0.052427697 -0.0021083608 -0.14415232 -1586.0847 0 1877800 -1586.0847 -1586.0847 -0.10980931 -0.16745543 -0.25710163 0.095129129 -1586.0847 0 1877900 -1586.0847 -1586.0847 0.0095280562 0.012665696 0.017758472 -0.0018399995 -1586.0847 0 1878000 -1586.0847 -1586.0847 0.00019078102 0.00022759003 0.00030033119 4.4421843e-05 -1586.0847 0 1878060 -1586.0847 -1586.0847 6.6263948e-06 6.8188117e-07 1.0211178e-05 8.9861249e-06 -1586.0847 0 Loop time of 1.86219 on 1 procs for 953 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 = -1585.91673973 -1586.08472629 -1586.08472629 Force two-norm initial, final = 21.8537 1.86435e-08 Force max component initial, final = 21.02 1.17623e-08 Final line search alpha, max atom move = 1 1.17623e-08 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3218 | 1.3218 | 1.3218 | 0.0 | 70.98 Neigh | 0.29593 | 0.29593 | 0.29593 | 0.0 | 15.89 Comm | 0.075025 | 0.075025 | 0.075025 | 0.0 | 4.03 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.06 Other | | 0.1682 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 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 : 1878060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878060 -1584.8629 -1584.8629 5483.8434 -282.96737 -71.56424 16806.062 -1584.8629 0 1878100 -1584.9967 -1584.9967 245.03257 -15.196933 429.80738 320.48725 -1584.9967 0 1878200 -1585.0038 -1585.0038 30.670424 169.81146 -54.079657 -23.720528 -1585.0038 0 1878300 -1585.0038 -1585.0038 35.374085 88.782168 9.9602149 7.3798713 -1585.0038 0 1878400 -1585.0038 -1585.0038 0.59397749 2.3205762 1.7943528 -2.3329966 -1585.0038 0 1878500 -1585.0038 -1585.0038 2.9535251 2.4450786 6.8284239 -0.41292725 -1585.0038 0 1878600 -1585.0038 -1585.0038 -0.0075488664 -0.76132525 0.56763856 0.1710401 -1585.0038 0 1878700 -1585.0038 -1585.0038 0.0049494729 0.18311713 -0.19810166 0.029832948 -1585.0038 0 1878800 -1585.0038 -1585.0038 -0.0042911764 -0.0060329767 0.0055573702 -0.012397923 -1585.0038 0 1878900 -1585.0038 -1585.0038 -0.0039632411 -0.02409321 0.0010366952 0.011166791 -1585.0038 0 1878993 -1585.0038 -1585.0038 0.0039887284 0.0025790442 0.0048410279 0.0045461132 -1585.0038 0 Loop time of 1.72074 on 1 procs for 933 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 = -1584.86292336 -1585.00384165 -1585.00384165 Force two-norm initial, final = 20.1014 1.01424e-05 Force max component initial, final = 19.3601 5.57959e-06 Final line search alpha, max atom move = 1 5.57959e-06 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2562 | 1.2562 | 1.2562 | 0.0 | 73.00 Neigh | 0.24085 | 0.24085 | 0.24085 | 0.0 | 14.00 Comm | 0.065778 | 0.065778 | 0.065778 | 0.0 | 3.82 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.06 Other | | 0.1567 | | | 9.11 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: 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 = 207 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 : 1878993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878993 -1583.951 -1583.951 4880.5322 -439.87936 1.648455 15079.827 -1583.951 0 1879000 -1584.0251 -1584.0251 1266.4756 999.85703 851.01987 1948.5498 -1584.0251 0 1879100 -1584.0627 -1584.0627 5.3800198 50.75967 -17.341227 -17.278384 -1584.0627 0 1879200 -1584.0628 -1584.0628 -3.9036282 -8.7659604 1.3972083 -4.3421326 -1584.0628 0 1879300 -1584.0629 -1584.0629 1.79137 0.79749862 -3.7463704 8.3229817 -1584.0629 0 1879400 -1584.0629 -1584.0629 -0.77710983 -0.1156627 -1.4127794 -0.80288737 -1584.0629 0 1879500 -1584.0629 -1584.0629 -2.6061354 -1.491496 -1.6800469 -4.6468634 -1584.0629 0 1879600 -1584.0629 -1584.0629 -0.049030603 0.050285467 -0.065264101 -0.13211317 -1584.0629 0 1879603 -1584.0629 -1584.0629 -0.26408177 0.037577814 -0.5771605 -0.25266263 -1584.0629 0 Loop time of 1.31823 on 1 procs for 610 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1583.9510479 -1584.06287213 -1584.06287213 Force two-norm initial, final = 18.0192 0.000730526 Force max component initial, final = 17.3815 0.000665573 Final line search alpha, max atom move = 1 0.000665573 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84825 | 0.84825 | 0.84825 | 0.0 | 64.35 Neigh | 0.30722 | 0.30722 | 0.30722 | 0.0 | 23.31 Comm | 0.053512 | 0.053512 | 0.053512 | 0.0 | 4.06 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.06 Other | | 0.1084 | | | 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: 59492 ave 59492 max 59492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59492 Ave neighs/atom = 512.862 Neighbor list builds = 255 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 : 1879603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879603 -1583.1801 -1583.1801 4071.8593 -667.83881 52.801599 12830.615 -1583.1801 0 1879700 -1583.2609 -1583.2609 59.810333 -34.93436 176.27011 38.095249 -1583.2609 0 1879800 -1583.2629 -1583.2629 -1.0909903 0.57475197 -0.33316321 -3.5145596 -1583.2629 0 1879900 -1583.2629 -1583.2629 3.0340842 2.4653161 4.6753146 1.961622 -1583.2629 0 1880000 -1583.2629 -1583.2629 -8.1419288 -2.7533862 -7.7629576 -13.909442 -1583.2629 0 1880100 -1583.2629 -1583.2629 -3.3740585 -3.0310589 -2.8587982 -4.2323184 -1583.2629 0 1880200 -1583.2629 -1583.2629 0.17798271 -0.13765892 0.40954623 0.26206083 -1583.2629 0 1880300 -1583.2629 -1583.2629 0.0072343657 0.014838868 3.8671624e-05 0.0068255573 -1583.2629 0 1880400 -1583.2629 -1583.2629 0.0028261468 0.0034621107 0.0007556612 0.0042606684 -1583.2629 0 1880448 -1583.2629 -1583.2629 -0.00018492142 -3.5693613e-05 -0.00011542152 -0.00040364912 -1583.2629 0 Loop time of 1.66119 on 1 procs for 845 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 = -1583.18005794 -1583.26288705 -1583.26288705 Force two-norm initial, final = 15.3504 7.85708e-07 Force max component initial, final = 14.7969 4.65507e-07 Final line search alpha, max atom move = 1 4.65507e-07 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1897 | 1.1897 | 1.1897 | 0.0 | 71.62 Neigh | 0.25567 | 0.25567 | 0.25567 | 0.0 | 15.39 Comm | 0.064989 | 0.064989 | 0.064989 | 0.0 | 3.91 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.06 Other | | 0.1496 | | | 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: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 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 : 1880448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880448 -1582.5401 -1582.5401 3350.948 -735.74487 64.365916 10724.223 -1582.5401 0 1880500 -1582.5958 -1582.5958 -33.542902 -96.249455 37.666874 -42.046125 -1582.5958 0 1880600 -1582.5986 -1582.5986 -18.681293 -34.650997 -24.58494 3.1920568 -1582.5986 0 1880700 -1582.5986 -1582.5986 -10.644853 -10.302163 2.847775 -24.480171 -1582.5986 0 1880800 -1582.5986 -1582.5986 -1.0598733 1.2531961 -3.3119557 -1.1208603 -1582.5986 0 1880843 -1582.5986 -1582.5986 -0.11284289 -0.066211312 -0.2351796 -0.037137755 -1582.5986 0 Loop time of 0.864087 on 1 procs for 395 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 = -1582.54013789 -1582.59863775 -1582.59863775 Force two-norm initial, final = 12.8391 0.000452969 Force max component initial, final = 12.3735 0.000271442 Final line search alpha, max atom move = 1 0.000271442 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55104 | 0.55104 | 0.55104 | 0.0 | 63.77 Neigh | 0.2077 | 0.2077 | 0.2077 | 0.0 | 24.04 Comm | 0.035288 | 0.035288 | 0.035288 | 0.0 | 4.08 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.05 Other | | 0.0695 | | | 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: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 176 Dangerous builds = 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 : 1880843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880843 -1582.0252 -1582.0252 2716.0082 -623.3201 85.056955 8686.2876 -1582.0252 0 1880900 -1582.0624 -1582.0624 -224.23614 -149.77093 -216.98572 -305.95178 -1582.0624 0 1881000 -1582.0639 -1582.0639 27.989186 36.198304 32.670064 15.09919 -1582.0639 0 1881100 -1582.064 -1582.064 -11.786122 -19.815129 -4.7647876 -10.77845 -1582.064 0 1881200 -1582.064 -1582.064 0.39296531 0.63040755 1.0821312 -0.53364282 -1582.064 0 1881300 -1582.064 -1582.064 0.29922809 0.74609639 -1.0977055 1.2492934 -1582.064 0 1881400 -1582.064 -1582.064 0.36826414 0.33342621 0.037446556 0.73391966 -1582.064 0 1881500 -1582.064 -1582.064 0.045615357 0.038412848 0.20123032 -0.1027971 -1582.064 0 1881600 -1582.064 -1582.064 -0.00010560863 0.00040989086 -0.0023919749 0.0016652582 -1582.064 0 1881700 -1582.064 -1582.064 -7.3611302e-06 6.3339308e-05 -4.6150442e-06 -8.0807655e-05 -1582.064 0 1881800 -1582.064 -1582.064 -1.0287859e-07 -1.293236e-07 -8.2213204e-08 -9.7098967e-08 -1582.064 0 1881807 -1582.064 -1582.064 7.2475173e-09 -1.1983637e-08 3.5583768e-08 -1.8575796e-09 -1582.064 0 Loop time of 1.85842 on 1 procs for 964 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 = -1582.02521978 -1582.06401058 -1582.06401058 Force two-norm initial, final = 10.3984 1.15958e-10 Force max component initial, final = 10.0261 4.10844e-11 Final line search alpha, max atom move = 1 4.10844e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3283 | 1.3283 | 1.3283 | 0.0 | 71.48 Neigh | 0.28768 | 0.28768 | 0.28768 | 0.0 | 15.48 Comm | 0.071812 | 0.071812 | 0.071812 | 0.0 | 3.86 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.06 Other | | 0.1693 | | | 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 248 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1881807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881807 -1581.6291 -1581.6291 2026.3549 -592.82734 10.763572 6661.1284 -1581.6291 0 1881900 -1581.6521 -1581.6521 -17.864854 -21.333848 -7.4614716 -24.799243 -1581.6521 0 1882000 -1581.6523 -1581.6523 51.354522 76.525188 22.110723 55.427655 -1581.6523 0 1882100 -1581.6523 -1581.6523 2.8514204 4.8063435 -4.0337715 7.7816891 -1581.6523 0 1882200 -1581.6523 -1581.6523 -1.1817075 -0.028142463 -2.4862499 -1.0307301 -1581.6523 0 1882300 -1581.6523 -1581.6523 0.030444438 0.20979921 -0.15599941 0.037533515 -1581.6523 0 1882400 -1581.6523 -1581.6523 0.0071103577 0.050881084 0.015172439 -0.04472245 -1581.6523 0 1882500 -1581.6523 -1581.6523 0.0033305455 0.0078979619 -0.010725482 0.012819157 -1581.6523 0 1882569 -1581.6523 -1581.6523 -0.0029209538 -0.0064114814 0.0001762598 -0.0025276399 -1581.6523 0 Loop time of 1.49527 on 1 procs for 762 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 = -1581.62911063 -1581.65233873 -1581.65233873 Force two-norm initial, final = 7.98424 7.99226e-06 Force max component initial, final = 7.69109 7.4049e-06 Final line search alpha, max atom move = 1 7.4049e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.066 | 1.066 | 1.066 | 0.0 | 71.29 Neigh | 0.23395 | 0.23395 | 0.23395 | 0.0 | 15.65 Comm | 0.057922 | 0.057922 | 0.057922 | 0.0 | 3.87 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.06 Other | | 0.1364 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 199 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1882569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882569 -1581.3456 -1581.3456 1449.2598 -423.12004 42.529542 4728.3698 -1581.3456 0 1882600 -1581.3566 -1581.3566 -421.89159 -700.06762 18.601774 -584.20891 -1581.3566 0 1882700 -1581.3576 -1581.3576 -175.05966 -252.72154 -128.42512 -144.03234 -1581.3576 0 1882800 -1581.3576 -1581.3576 -2.745358 -1.8323168 -3.496476 -2.9072813 -1581.3576 0 1882900 -1581.3576 -1581.3576 -2.2480569 -2.5263795 -2.2873952 -1.930396 -1581.3576 0 1883000 -1581.3576 -1581.3576 0.099357008 0.17622273 0.17319397 -0.051345673 -1581.3576 0 1883100 -1581.3576 -1581.3576 0.025852872 0.036599453 0.0027455074 0.038213657 -1581.3576 0 1883200 -1581.3576 -1581.3576 0.002318025 0.0078755307 -0.0025784616 0.0016570057 -1581.3576 0 1883300 -1581.3576 -1581.3576 0.0025835913 0.001626829 0.0011782632 0.0049456818 -1581.3576 0 Loop time of 1.4027 on 1 procs for 731 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 = -1581.34559988 -1581.35759012 -1581.35759012 Force two-norm initial, final = 5.66938 6.18561e-06 Force max component initial, final = 5.46088 5.71188e-06 Final line search alpha, max atom move = 1 5.71188e-06 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99856 | 0.99856 | 0.99856 | 0.0 | 71.19 Neigh | 0.22301 | 0.22301 | 0.22301 | 0.0 | 15.90 Comm | 0.05484 | 0.05484 | 0.05484 | 0.0 | 3.91 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.06 Other | | 0.1253 | | | 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 1883300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883300 -1581.1709 -1581.1709 845.21128 -326.13014 -4.8666452 2866.6306 -1581.1709 0 1883400 -1581.1754 -1581.1754 -3.1559634 -101.6237 126.04089 -33.885078 -1581.1754 0 1883500 -1581.1754 -1581.1754 9.5010816 4.105331 14.68586 9.7120542 -1581.1754 0 1883600 -1581.1754 -1581.1754 0.10953531 0.18835723 1.6671608 -1.5269122 -1581.1754 0 1883700 -1581.1754 -1581.1754 -0.019666267 0.0473167 0.0052431197 -0.11155862 -1581.1754 0 1883800 -1581.1754 -1581.1754 0.0038792374 0.02024902 0.021677425 -0.030288733 -1581.1754 0 1883900 -1581.1754 -1581.1754 0.016296267 0.043831554 0.018006726 -0.012949478 -1581.1754 0 1884000 -1581.1754 -1581.1754 0.01135825 0.010720042 0.011939425 0.011415282 -1581.1754 0 1884100 -1581.1754 -1581.1754 7.0611294e-07 2.4961338e-07 -5.1648257e-07 2.385208e-06 -1581.1754 0 1884188 -1581.1754 -1581.1754 7.1697207e-08 8.5139551e-08 3.4799158e-08 9.5152913e-08 -1581.1754 0 Loop time of 1.58796 on 1 procs for 888 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 = -1581.17087391 -1581.17541719 -1581.17541719 Force two-norm initial, final = 3.44673 3.12222e-10 Force max component initial, final = 3.31134 1.09914e-10 Final line search alpha, max atom move = 1 1.09914e-10 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2451 | 1.2451 | 1.2451 | 0.0 | 78.41 Neigh | 0.12508 | 0.12508 | 0.12508 | 0.0 | 7.88 Comm | 0.05819 | 0.05819 | 0.05819 | 0.0 | 3.66 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.06 Other | | 0.1583 | | | 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: 59421 ave 59421 max 59421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59421 Ave neighs/atom = 512.25 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1884188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884188 -1581.103 -1581.103 375.00565 -48.040111 5.2877557 1167.7693 -1581.103 0 1884200 -1581.1036 -1581.1036 35.13231 46.942216 52.10643 6.3482843 -1581.1036 0 1884300 -1581.1038 -1581.1038 1.6246023 -14.878689 9.0106635 10.741833 -1581.1038 0 1884400 -1581.1038 -1581.1038 1.0471961 1.2453438 1.6552077 0.24103666 -1581.1038 0 1884500 -1581.1038 -1581.1038 1.0726083 1.7123004 0.52488103 0.98064362 -1581.1038 0 1884600 -1581.1038 -1581.1038 0.18924118 0.053860259 0.24888072 0.26498256 -1581.1038 0 1884700 -1581.1038 -1581.1038 0.12538492 0.053009845 0.12361363 0.19953128 -1581.1038 0 1884800 -1581.1038 -1581.1038 0.19705827 0.17007028 0.2219254 0.19917913 -1581.1038 0 1884900 -1581.1038 -1581.1038 0.18695294 -0.13201398 0.45412136 0.23875142 -1581.1038 0 1884967 -1581.1038 -1581.1038 -0.0075141856 -0.014921941 0.043074482 -0.050695097 -1581.1038 0 Loop time of 1.44483 on 1 procs for 779 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.10301804 -1581.10375544 -1581.10375544 Force two-norm initial, final = 1.39416 8.21305e-05 Force max component initial, final = 1.34908 5.85664e-05 Final line search alpha, max atom move = 1 5.85664e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0865 | 1.0865 | 1.0865 | 0.0 | 75.20 Neigh | 0.16054 | 0.16054 | 0.16054 | 0.0 | 11.11 Comm | 0.055204 | 0.055204 | 0.055204 | 0.0 | 3.82 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.07 Other | | 0.1414 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59392 ave 59392 max 59392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59392 Ave neighs/atom = 512 Neighbor list builds = 140 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1884967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884967 -1581.1402 -1581.1402 -120.59225 99.336202 46.313122 -507.42608 -1581.1402 0 1885000 -1581.1404 -1581.1404 -93.656349 -161.16245 -125.96555 6.1589544 -1581.1404 0 1885100 -1581.1404 -1581.1404 -11.483471 -25.590929 1.5455864 -10.405069 -1581.1404 0 1885200 -1581.1404 -1581.1404 -0.18641515 -0.20438447 -0.45961501 0.10475403 -1581.1404 0 1885300 -1581.1404 -1581.1404 0.33767707 0.32766305 0.20496396 0.4804042 -1581.1404 0 1885400 -1581.1404 -1581.1404 0.0051760511 0.0041779888 0.0060217436 0.0053284207 -1581.1404 0 1885500 -1581.1404 -1581.1404 0.0014733709 0.00081115349 0.0020417201 0.0015672391 -1581.1404 0 1885600 -1581.1404 -1581.1404 0.00010449664 0.00023276871 5.1801558e-06 7.5541069e-05 -1581.1404 0 1885668 -1581.1404 -1581.1404 1.3127154e-06 -1.113623e-06 7.0700954e-06 -2.0183262e-06 -1581.1404 0 Loop time of 1.27099 on 1 procs for 701 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 = -1581.14021009 -1581.14038149 -1581.14038149 Force two-norm initial, final = 0.623056 1.29509e-08 Force max component initial, final = 0.586239 8.16807e-09 Final line search alpha, max atom move = 1 8.16807e-09 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99116 | 0.99116 | 0.99116 | 0.0 | 77.98 Neigh | 0.10002 | 0.10002 | 0.10002 | 0.0 | 7.87 Comm | 0.047072 | 0.047072 | 0.047072 | 0.0 | 3.70 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.07 Other | | 0.1317 | | | 10.36 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: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 Neighbor list builds = 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 : 1885668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885668 -1581.2831 -1581.2831 -659.98618 190.37793 6.3467485 -2176.6832 -1581.2831 0 1885700 -1581.2857 -1581.2857 9.5550923 36.610973 -1.1924075 -6.753289 -1581.2857 0 1885800 -1581.2859 -1581.2859 -92.087081 -26.642485 -153.47176 -96.146998 -1581.2859 0 1885900 -1581.2859 -1581.2859 -2.3493089 -3.5831375 -2.372815 -1.0919743 -1581.2859 0 1886000 -1581.2859 -1581.2859 0.12088253 -0.25494262 1.4805359 -0.86294571 -1581.2859 0 1886100 -1581.2859 -1581.2859 -0.0072336689 0.00063501052 0.039115145 -0.061451162 -1581.2859 0 1886166 -1581.2859 -1581.2859 -0.032798442 -0.02536988 0.038764765 -0.11179021 -1581.2859 0 Loop time of 1.01497 on 1 procs for 498 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 = -1581.28309697 -1581.28591683 -1581.28591683 Force two-norm initial, final = 2.61281 0.000140535 Force max component initial, final = 2.51471 0.00012915 Final line search alpha, max atom move = 1 0.00012915 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70367 | 0.70367 | 0.70367 | 0.0 | 69.33 Neigh | 0.1785 | 0.1785 | 0.1785 | 0.0 | 17.59 Comm | 0.040452 | 0.040452 | 0.040452 | 0.0 | 3.99 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.06 Other | | 0.09161 | | | 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: 59390 ave 59390 max 59390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59390 Ave neighs/atom = 511.983 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 : 1886166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886166 -1581.5337 -1581.5337 -1225.6816 313.3969 -71.927626 -3918.5141 -1581.5337 0 1886200 -1581.5417 -1581.5417 -28.196749 -390.87174 225.17867 81.102823 -1581.5417 0 1886300 -1581.5424 -1581.5424 9.8227016 5.1958573 12.295803 11.976445 -1581.5424 0 1886400 -1581.5426 -1581.5426 -0.9050126 -2.0818966 -1.0554672 0.42232603 -1581.5426 0 1886500 -1581.5426 -1581.5426 1.2097591 0.94544854 2.5028295 0.18099914 -1581.5426 0 1886600 -1581.5426 -1581.5426 -0.017432602 0.06559329 -0.25931967 0.14142858 -1581.5426 0 1886700 -1581.5426 -1581.5426 0.0038422105 0.0050456463 0.0043867417 0.0020942435 -1581.5426 0 1886800 -1581.5426 -1581.5426 -0.00047483331 -0.00049436175 -0.00030928053 -0.00062085764 -1581.5426 0 1886900 -1581.5426 -1581.5426 1.3567845e-05 2.6858653e-05 -7.6274158e-07 1.4607624e-05 -1581.5426 0 1887000 -1581.5426 -1581.5426 -1.1644866e-07 8.0502046e-09 3.6617551e-08 -3.9401374e-07 -1581.5426 0 1887030 -1581.5426 -1581.5426 3.2165e-09 3.4051965e-09 -4.5695954e-08 5.1940258e-08 -1581.5426 0 Loop time of 1.56232 on 1 procs for 864 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 = -1581.53373564 -1581.54259464 -1581.54259464 Force two-norm initial, final = 4.69124 1.22604e-10 Force max component initial, final = 4.52663 6.00005e-11 Final line search alpha, max atom move = 1 6.00005e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1887 | 1.1887 | 1.1887 | 0.0 | 76.08 Neigh | 0.16025 | 0.16025 | 0.16025 | 0.0 | 10.26 Comm | 0.059969 | 0.059969 | 0.059969 | 0.0 | 3.84 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.06 Other | | 0.1523 | | | 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 1887030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887030 -1581.8964 -1581.8964 -1678.7588 474.27072 -34.856092 -5475.691 -1581.8964 0 1887100 -1581.9135 -1581.9135 48.552974 139.1352 89.166261 -82.642535 -1581.9135 0 1887200 -1581.9144 -1581.9144 -4.4738017 -4.9738251 -11.776049 3.3284687 -1581.9144 0 1887300 -1581.9144 -1581.9144 10.47198 -2.6437362 25.338098 8.7215784 -1581.9144 0 1887400 -1581.9144 -1581.9144 -6.7904751 -9.5505309 -1.025967 -9.7949274 -1581.9144 0 1887500 -1581.9144 -1581.9144 1.0549247 1.6569092 1.5148003 -0.0069352736 -1581.9144 0 1887600 -1581.9144 -1581.9144 -0.0070644012 0.02393929 -0.091150477 0.046017983 -1581.9144 0 1887700 -1581.9144 -1581.9144 -0.10540172 -0.094678989 -0.077961929 -0.14356425 -1581.9144 0 1887800 -1581.9144 -1581.9144 -0.082654403 -0.12697726 -0.068635488 -0.052350461 -1581.9144 0 1887900 -1581.9144 -1581.9144 -0.00029152329 -0.01001457 0.0039832439 0.0051567559 -1581.9144 0 1888000 -1581.9144 -1581.9144 -0.011744876 -0.0038940874 0.0078697989 -0.039210341 -1581.9144 0 1888100 -1581.9144 -1581.9144 -6.7780446e-05 -0.00088072102 0.00045389789 0.00022348179 -1581.9144 0 1888200 -1581.9144 -1581.9144 -0.001932595 -0.0042921896 -0.0022052457 0.00069965025 -1581.9144 0 1888300 -1581.9144 -1581.9144 -0.0022488698 -0.00043972008 -0.0022005389 -0.0041063503 -1581.9144 0 1888400 -1581.9144 -1581.9144 -7.4914006e-05 0.00015947808 0.00020566932 -0.00058988942 -1581.9144 0 1888500 -1581.9144 -1581.9144 1.7217323e-06 4.0971858e-05 -4.0810376e-05 5.0037151e-06 -1581.9144 0 1888600 -1581.9144 -1581.9144 6.5239771e-09 -1.8756723e-07 -2.4790948e-08 2.3193011e-07 -1581.9144 0 1888611 -1581.9144 -1581.9144 -9.0262926e-09 -4.7217809e-08 -2.7043759e-08 4.718269e-08 -1581.9144 0 Loop time of 2.5738 on 1 procs for 1581 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.89644537 -1581.91436766 -1581.91436766 Force two-norm initial, final = 6.56312 9.31741e-11 Force max component initial, final = 6.32441 5.45227e-11 Final line search alpha, max atom move = 1 5.45227e-11 Iterations, force evaluations = 1581 3162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9821 | 1.9821 | 1.9821 | 0.0 | 77.01 Neigh | 0.25225 | 0.25225 | 0.25225 | 0.0 | 9.80 Comm | 0.09637 | 0.09637 | 0.09637 | 0.0 | 3.74 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.01 Modify | 0.001591 | 0.001591 | 0.001591 | 0.0 | 0.06 Other | | 0.2412 | | | 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: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 Neighbor list builds = 222 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1888611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888611 -1582.3764 -1582.3764 -2211.5279 535.27273 -55.997384 -7113.8591 -1582.3764 0 1888700 -1582.4069 -1582.4069 -5.650924 43.03558 -111.51796 51.529606 -1582.4069 0 1888800 -1582.407 -1582.407 -35.451093 -67.386407 -38.699112 -0.26776179 -1582.407 0 1888900 -1582.407 -1582.407 -14.428488 -1.5225485 -34.481666 -7.2812507 -1582.407 0 1889000 -1582.407 -1582.407 0.25842039 -1.834679 2.0185204 0.59141983 -1582.407 0 1889100 -1582.407 -1582.407 0.029522229 0.19891175 -0.27891093 0.16856587 -1582.407 0 1889200 -1582.407 -1582.407 -0.083394104 -0.10343414 -0.29581934 0.14907117 -1582.407 0 1889229 -1582.407 -1582.407 0.24454513 0.10931438 0.58004305 0.044277943 -1582.407 0 Loop time of 1.03647 on 1 procs for 618 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1582.37643302 -1582.4070344 -1582.4070344 Force two-norm initial, final = 8.51691 0.000909327 Force max component initial, final = 8.21458 0.00066961 Final line search alpha, max atom move = 1 0.00066961 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71124 | 0.71124 | 0.71124 | 0.0 | 68.62 Neigh | 0.20094 | 0.20094 | 0.20094 | 0.0 | 19.39 Comm | 0.041507 | 0.041507 | 0.041507 | 0.0 | 4.00 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.06 Other | | 0.08209 | | | 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: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 1889229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889229 -1582.9801 -1582.9801 -2758.5323 555.58785 -111.37773 -8719.807 -1582.9801 0 1889300 -1583.026 -1583.026 -461.24853 -877.82009 -144.72499 -361.20052 -1583.026 0 1889400 -1583.0269 -1583.0269 -27.440582 -52.452476 -12.619316 -17.249954 -1583.0269 0 1889500 -1583.0269 -1583.0269 6.064014 -0.49820247 12.943262 5.7469824 -1583.0269 0 1889600 -1583.0269 -1583.0269 -1.0400463 0.15042639 -2.0926267 -1.1779385 -1583.0269 0 1889700 -1583.0269 -1583.0269 -1.4354874 -0.19269366 -1.6536296 -2.4601389 -1583.0269 0 1889800 -1583.0269 -1583.0269 -0.36485456 0.060327298 -0.77804048 -0.37685049 -1583.0269 0 1889900 -1583.0269 -1583.0269 -0.14495526 -0.20116907 -0.00049276803 -0.23320394 -1583.0269 0 1890000 -1583.0269 -1583.0269 0.032692736 0.045473276 0.015789047 0.036815884 -1583.0269 0 1890069 -1583.0269 -1583.0269 -0.068202841 -0.18456577 0.043598073 -0.063640823 -1583.0269 0 Loop time of 1.32764 on 1 procs for 840 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1582.98011632 -1583.02693881 -1583.02693881 Force two-norm initial, final = 10.4322 0.00023171 Force max component initial, final = 10.0659 0.00021297 Final line search alpha, max atom move = 1 0.00021297 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98468 | 0.98468 | 0.98468 | 0.0 | 74.17 Neigh | 0.17689 | 0.17689 | 0.17689 | 0.0 | 13.32 Comm | 0.050956 | 0.050956 | 0.050956 | 0.0 | 3.84 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.06 Other | | 0.1142 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 1890069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890069 -1583.7142 -1583.7142 -3252.4081 547.07698 -58.3283 -10245.973 -1583.7142 0 1890100 -1583.7738 -1583.7738 -32.140071 -103.46411 -139.3565 146.40039 -1583.7738 0 1890200 -1583.7804 -1583.7804 32.764286 96.730784 -135.55898 137.12105 -1583.7804 0 1890300 -1583.7805 -1583.7805 13.676618 -15.011592 15.334411 40.707036 -1583.7805 0 1890400 -1583.7805 -1583.7805 -16.890127 -9.8352754 -29.538293 -11.296813 -1583.7805 0 1890500 -1583.7805 -1583.7805 -2.7299308 -1.9440533 -4.4377242 -1.8080149 -1583.7805 0 1890600 -1583.7805 -1583.7805 0.32890537 0.051629008 0.441283 0.49380409 -1583.7805 0 1890700 -1583.7805 -1583.7805 0.031374738 -0.0075935598 0.035324953 0.066392822 -1583.7805 0 1890800 -1583.7805 -1583.7805 -0.00032872213 0.0021939258 0.0013357763 -0.0045158685 -1583.7805 0 1890846 -1583.7805 -1583.7805 -2.9946862e-06 -2.592042e-06 -2.737957e-06 -3.6540596e-06 -1583.7805 0 Loop time of 1.41733 on 1 procs for 777 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 = -1583.71424254 -1583.78054874 -1583.78054874 Force two-norm initial, final = 12.2543 6.99942e-09 Force max component initial, final = 11.8233 4.21657e-09 Final line search alpha, max atom move = 1 4.21657e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98911 | 0.98911 | 0.98911 | 0.0 | 69.79 Neigh | 0.25011 | 0.25011 | 0.25011 | 0.0 | 17.65 Comm | 0.056253 | 0.056253 | 0.056253 | 0.0 | 3.97 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.06 Other | | 0.1209 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 241 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 : 1890846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890846 -1584.5848 -1584.5848 -3696.8997 509.19432 54.537375 -11654.431 -1584.5848 0 1890900 -1584.6681 -1584.6681 -677.779 -275.30133 -1149.5504 -608.48525 -1584.6681 0 1891000 -1584.6731 -1584.6731 -38.241313 -22.331698 -59.931505 -32.460734 -1584.6731 0 1891100 -1584.6732 -1584.6732 19.75214 36.311714 -5.5269139 28.47162 -1584.6732 0 1891200 -1584.6733 -1584.6733 1.8608306 1.8067649 1.741364 2.034363 -1584.6733 0 1891300 -1584.6733 -1584.6733 -0.19385257 1.0637206 -0.83125817 -0.81402017 -1584.6733 0 1891400 -1584.6733 -1584.6733 -0.12107108 -0.27775524 -0.045680601 -0.039777396 -1584.6733 0 1891424 -1584.6733 -1584.6733 -0.061292829 -0.068935192 -0.11479732 -0.00014597695 -1584.6733 0 Loop time of 1.09188 on 1 procs for 578 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 = -1584.58477154 -1584.67325823 -1584.67325823 Force two-norm initial, final = 13.9412 0.000183291 Force max component initial, final = 13.4425 0.000132351 Final line search alpha, max atom move = 1 0.000132351 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71143 | 0.71143 | 0.71143 | 0.0 | 65.16 Neigh | 0.24861 | 0.24861 | 0.24861 | 0.0 | 22.77 Comm | 0.044025 | 0.044025 | 0.044025 | 0.0 | 4.03 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.06 Other | | 0.08705 | | | 7.97 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 222 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1891424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891424 -1585.5932 -1585.5932 -4285.1537 239.51264 47.533325 -13142.507 -1585.5932 0 1891500 -1585.7037 -1585.7037 5.6192357 -12.09784 212.03044 -183.07489 -1585.7037 0 1891600 -1585.7066 -1585.7066 29.7988 -49.976225 77.928262 61.444361 -1585.7066 0 1891700 -1585.7068 -1585.7068 2.9190095 1.6830276 4.3211154 2.7528855 -1585.7068 0 1891800 -1585.7068 -1585.7068 7.7166545 -5.2185255 11.702243 16.666246 -1585.7068 0 1891900 -1585.7068 -1585.7068 -0.77005071 -1.5426011 -0.24953553 -0.51801549 -1585.7068 0 1892000 -1585.7068 -1585.7068 -0.25313742 -0.43987056 -0.24892069 -0.070621005 -1585.7068 0 1892100 -1585.7068 -1585.7068 -0.015430578 -0.029761157 -0.0085372099 -0.0079933683 -1585.7068 0 1892200 -1585.7068 -1585.7068 9.5339803e-07 2.6795557e-06 -2.5769472e-07 4.3833316e-07 -1585.7068 0 1892267 -1585.7068 -1585.7068 -7.7830792e-07 -8.9978438e-07 -1.0998654e-06 -3.3527398e-07 -1585.7068 0 Loop time of 1.42838 on 1 procs for 843 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 = -1585.59318407 -1585.70678483 -1585.70678483 Force two-norm initial, final = 15.7044 1.83212e-09 Force max component initial, final = 15.1513 1.26734e-09 Final line search alpha, max atom move = 1 1.26734e-09 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99487 | 0.99487 | 0.99487 | 0.0 | 69.65 Neigh | 0.2571 | 0.2571 | 0.2571 | 0.0 | 18.00 Comm | 0.057757 | 0.057757 | 0.057757 | 0.0 | 4.04 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.06 Other | | 0.1176 | | | 8.23 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: 59514 ave 59514 max 59514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59514 Ave neighs/atom = 513.052 Neighbor list builds = 268 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 : 1892267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892267 -1586.7344 -1586.7344 -4685.3154 4.8127256 115.99004 -14176.749 -1586.7344 0 1892300 -1586.8603 -1586.8603 198.24043 282.84655 424.21539 -112.34066 -1586.8603 0 1892400 -1586.8699 -1586.8699 184.01539 50.125726 195.1423 306.77815 -1586.8699 0 1892500 -1586.8707 -1586.8707 -4.6755028 -4.8533384 -1.0622917 -8.1108785 -1586.8707 0 1892600 -1586.8707 -1586.8707 -7.6086669 2.7541294 -24.271227 -1.3089029 -1586.8707 0 1892700 -1586.8707 -1586.8707 1.7952526 2.8984935 0.93939562 1.5478687 -1586.8707 0 1892800 -1586.8707 -1586.8707 -0.0023470317 0.0026641735 0.0047419734 -0.014447242 -1586.8707 0 1892900 -1586.8707 -1586.8707 -1.2081623e-05 -4.4936241e-05 -1.0584226e-05 1.9275598e-05 -1586.8707 0 1893000 -1586.8707 -1586.8707 -1.0724435e-06 1.9540356e-05 -2.7958643e-05 5.2009565e-06 -1586.8707 0 1893059 -1586.8707 -1586.8707 -1.3388764e-08 3.4743916e-07 -3.0214095e-07 -8.5464501e-08 -1586.8707 0 Loop time of 1.42528 on 1 procs for 792 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 = -1586.73442686 -1586.87068173 -1586.87068173 Force two-norm initial, final = 16.9525 5.42712e-10 Force max component initial, final = 16.3344 4.00037e-10 Final line search alpha, max atom move = 1 4.00037e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99535 | 0.99535 | 0.99535 | 0.0 | 69.84 Neigh | 0.25413 | 0.25413 | 0.25413 | 0.0 | 17.83 Comm | 0.054911 | 0.054911 | 0.054911 | 0.0 | 3.85 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.06 Other | | 0.1199 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 222 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 : 1893059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893059 -1587.9816 -1587.9816 -5019.4368 -447.79521 267.56088 -14878.076 -1587.9816 0 1893100 -1588.1272 -1588.1272 -2050.7279 -2481.2845 -2585.5818 -1085.3175 -1588.1272 0 1893200 -1588.1355 -1588.1355 -21.408326 -30.034252 22.870021 -57.060746 -1588.1355 0 1893300 -1588.1358 -1588.1358 -14.323155 14.167863 -38.499688 -18.637638 -1588.1358 0 1893400 -1588.1358 -1588.1358 -3.8875561 -16.865223 -6.2886524 11.491207 -1588.1358 0 1893500 -1588.1358 -1588.1358 1.294494 1.2445079 6.4043039 -3.7653298 -1588.1358 0 1893600 -1588.1358 -1588.1358 0.084557008 0.26271795 -0.022462142 0.013415218 -1588.1358 0 1893700 -1588.1358 -1588.1358 -0.29250346 -0.42720272 2.7122725 -3.1625801 -1588.1358 0 1893800 -1588.1358 -1588.1358 0.0079922665 0.010483604 -0.020343393 0.033836589 -1588.1358 0 1893900 -1588.1358 -1588.1358 0.0093565377 0.0062793431 0.015655166 0.0061351036 -1588.1358 0 1894000 -1588.1358 -1588.1358 -3.6545413e-05 -6.992503e-05 3.5123088e-05 -7.4834297e-05 -1588.1358 0 1894100 -1588.1358 -1588.1358 -3.445065e-06 -4.4058675e-06 -3.4904638e-06 -2.4388637e-06 -1588.1358 0 1894151 -1588.1358 -1588.1358 -6.0644325e-07 -8.4860446e-08 -1.195849e-06 -5.3862029e-07 -1588.1358 0 Loop time of 2.20351 on 1 procs for 1092 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 = -1587.98158911 -1588.13581403 -1588.13581403 Force two-norm initial, final = 17.81 2.35913e-09 Force max component initial, final = 17.1322 1.37624e-09 Final line search alpha, max atom move = 1 1.37624e-09 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5738 | 1.5738 | 1.5738 | 0.0 | 71.42 Neigh | 0.34591 | 0.34591 | 0.34591 | 0.0 | 15.70 Comm | 0.11259 | 0.11259 | 0.11259 | 0.0 | 5.11 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.01 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.05 Other | | 0.1698 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 286 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 : 1894151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894151 -1589.2849 -1589.2849 -5098.0169 -986.50919 570.60078 -14878.142 -1589.2849 0 1894200 -1589.4353 -1589.4353 -228.0408 -718.30979 199.40554 -165.21815 -1589.4353 0 1894300 -1589.4417 -1589.4417 36.423345 82.389338 -46.647242 73.527938 -1589.4417 0 1894400 -1589.4417 -1589.4417 -9.6455747 -23.623689 2.9499528 -8.2629883 -1589.4417 0 1894500 -1589.4417 -1589.4417 1.2959629 1.0096226 1.3143835 1.5638827 -1589.4417 0 1894600 -1589.4417 -1589.4417 5.4184129 -4.1883052 3.3724852 17.071059 -1589.4417 0 1894700 -1589.4417 -1589.4417 -0.58042676 -2.2591978 0.20488559 0.31303195 -1589.4417 0 1894800 -1589.4417 -1589.4417 0.073692698 -0.3538231 0.52652327 0.048377924 -1589.4417 0 1894900 -1589.4417 -1589.4417 0.22543989 0.17767608 0.48406414 0.014579441 -1589.4417 0 1895000 -1589.4417 -1589.4417 0.0027227187 0.015655343 0.0019282753 -0.0094154626 -1589.4417 0 1895100 -1589.4417 -1589.4417 3.7205565e-05 4.6349288e-05 4.0081067e-05 2.5186341e-05 -1589.4417 0 1895200 -1589.4417 -1589.4417 5.0335309e-08 1.3241204e-08 2.3544221e-08 1.142205e-07 -1589.4417 0 1895265 -1589.4417 -1589.4417 1.3202414e-07 1.3635728e-07 1.9789095e-07 6.1824199e-08 -1589.4417 0 Loop time of 2.18438 on 1 procs for 1114 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 = -1589.28493049 -1589.44171932 -1589.44171932 Force two-norm initial, final = 17.8611 3.20772e-10 Force max component initial, final = 17.1215 2.27597e-10 Final line search alpha, max atom move = 1 2.27597e-10 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5498 | 1.5498 | 1.5498 | 0.0 | 70.95 Neigh | 0.32434 | 0.32434 | 0.32434 | 0.0 | 14.85 Comm | 0.087149 | 0.087149 | 0.087149 | 0.0 | 3.99 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.0011878 | 0.0011878 | 0.0011878 | 0.0 | 0.05 Other | | 0.2216 | | | 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: 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 = 256 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 : 1895265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895265 -1590.5454 -1590.5454 -4871.8717 -1711.546 979.5161 -13883.585 -1590.5454 0 1895300 -1590.6741 -1590.6741 199.85949 531.30337 -30.67531 98.950397 -1590.6741 0 1895400 -1590.6834 -1590.6834 61.846166 45.415124 8.9135185 131.20986 -1590.6834 0 1895500 -1590.6835 -1590.6835 42.056384 81.371464 105.42263 -60.624945 -1590.6835 0 1895600 -1590.6835 -1590.6835 -10.723917 -11.546641 -6.354748 -14.270363 -1590.6835 0 1895700 -1590.6835 -1590.6835 0.020534547 -0.0057381449 -0.0014755773 0.068817363 -1590.6835 0 1895800 -1590.6835 -1590.6835 -0.0054214785 -0.0075654556 -0.006949287 -0.001749693 -1590.6835 0 1895900 -1590.6835 -1590.6835 -4.2534961e-05 -7.3582906e-05 -9.4988337e-05 4.096636e-05 -1590.6835 0 1896000 -1590.6835 -1590.6835 2.2935705e-06 -7.6281361e-06 1.4666648e-05 -1.5780011e-07 -1590.6835 0 1896100 -1590.6835 -1590.6835 -8.5652234e-09 -1.6950386e-08 1.4034168e-08 -2.2779452e-08 -1590.6835 0 1896110 -1590.6835 -1590.6835 1.6539312e-08 2.6118511e-08 2.1413687e-08 2.0857364e-09 -1590.6835 0 Loop time of 1.7062 on 1 procs for 845 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 = -1590.54537076 -1590.68349525 -1590.68349525 Force two-norm initial, final = 16.7852 4.68135e-11 Force max component initial, final = 15.9673 3.00196e-11 Final line search alpha, max atom move = 1 3.00196e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1957 | 1.1957 | 1.1957 | 0.0 | 70.08 Neigh | 0.25018 | 0.25018 | 0.25018 | 0.0 | 14.66 Comm | 0.07541 | 0.07541 | 0.07541 | 0.0 | 4.42 Output | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.03 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.05 Other | | 0.1836 | | | 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: 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 = 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 : 1896110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896110 -1591.6237 -1591.6237 -4092.2629 -2460.9293 1612.9158 -11428.775 -1591.6237 0 1896200 -1591.7176 -1591.7176 -98.251749 -61.010475 -56.648053 -177.09672 -1591.7176 0 1896300 -1591.718 -1591.718 -15.949388 -20.566649 -14.952167 -12.329347 -1591.718 0 1896400 -1591.7181 -1591.7181 1.8656425 -0.17707793 4.1181636 1.6558417 -1591.7181 0 1896500 -1591.7181 -1591.7181 0.54578639 0.5982421 0.49354551 0.54557156 -1591.7181 0 1896600 -1591.7181 -1591.7181 -0.22058809 -0.44266532 -0.3133626 0.094263637 -1591.7181 0 1896700 -1591.7181 -1591.7181 -0.23579686 -0.36702879 0.019449152 -0.35981094 -1591.7181 0 1896800 -1591.7181 -1591.7181 -0.064899023 -0.13398747 -0.10543169 0.044722092 -1591.7181 0 1896871 -1591.7181 -1591.7181 0.018364323 -0.066665078 0.07620635 0.045551697 -1591.7181 0 Loop time of 1.56406 on 1 procs for 761 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 = -1591.62373296 -1591.71807351 -1591.71807351 Force two-norm initial, final = 14.1159 0.000145229 Force max component initial, final = 13.1369 8.75484e-05 Final line search alpha, max atom move = 1 8.75484e-05 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1153 | 1.1153 | 1.1153 | 0.0 | 71.31 Neigh | 0.24571 | 0.24571 | 0.24571 | 0.0 | 15.71 Comm | 0.066224 | 0.066224 | 0.066224 | 0.0 | 4.23 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.06 Other | | 0.1357 | | | 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: 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 = 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 : 1896871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896871 -1592.3581 -1592.3581 -2863.9821 -3217.61 2360.5172 -7734.8535 -1592.3581 0 1896900 -1592.3951 -1592.3951 -1083.0969 -1272.3542 -2333.5296 356.59313 -1592.3951 0 1897000 -1592.3996 -1592.3996 -18.916588 -13.36977 -46.844984 3.4649907 -1592.3996 0 1897100 -1592.3997 -1592.3997 6.3649593 -14.131899 21.302939 11.923837 -1592.3997 0 1897200 -1592.3997 -1592.3997 1.6476148 1.4169996 1.8415739 1.6842709 -1592.3997 0 1897300 -1592.3997 -1592.3997 -0.51702832 0.40782325 -1.0696192 -0.88928896 -1592.3997 0 1897304 -1592.3997 -1592.3997 -0.30571151 -0.24752346 -0.16179715 -0.50781392 -1592.3997 0 Loop time of 1.1147 on 1 procs for 433 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 = -1592.35810942 -1592.39968417 -1592.39968417 Force two-norm initial, final = 10.339 0.000682026 Force max component initial, final = 8.88701 0.000583502 Final line search alpha, max atom move = 1 0.000583502 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72678 | 0.72678 | 0.72678 | 0.0 | 65.20 Neigh | 0.26766 | 0.26766 | 0.26766 | 0.0 | 24.01 Comm | 0.03967 | 0.03967 | 0.03967 | 0.0 | 3.56 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.05 Other | | 0.07997 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1897304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897304 -1592.6446 -1592.6446 -1162.2666 -3593.3071 3017.8248 -2911.3174 -1592.6446 0 1897400 -1592.6509 -1592.6509 -65.368985 -172.4941 -82.703632 59.090781 -1592.6509 0 1897500 -1592.6509 -1592.6509 -1.6190801 1.9049497 -0.26999045 -6.4921996 -1592.6509 0 1897600 -1592.6509 -1592.6509 0.086672713 0.91662612 -1.2883514 0.63174347 -1592.6509 0 1897700 -1592.6509 -1592.6509 -0.87517218 -0.20799617 -2.7339905 0.31647013 -1592.6509 0 1897800 -1592.6509 -1592.6509 0.053007882 0.1494966 0.034008688 -0.02448164 -1592.6509 0 1897900 -1592.6509 -1592.6509 0.050396653 -0.06951063 0.11229568 0.10840491 -1592.6509 0 1898000 -1592.6509 -1592.6509 0.023630712 0.051613103 0.010200462 0.0090785721 -1592.6509 0 1898024 -1592.6509 -1592.6509 -0.0010973439 0.014785899 -0.018889689 0.00081175805 -1592.6509 0 Loop time of 1.56151 on 1 procs for 720 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 = -1592.64455333 -1592.65091127 -1592.65091127 Force two-norm initial, final = 6.41896 4.17872e-05 Force max component initial, final = 4.12738 2.16898e-05 Final line search alpha, max atom move = 1 2.16898e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0912 | 1.0912 | 1.0912 | 0.0 | 69.88 Neigh | 0.27006 | 0.27006 | 0.27006 | 0.0 | 17.29 Comm | 0.055792 | 0.055792 | 0.055792 | 0.0 | 3.57 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.05 Other | | 0.1434 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 190 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1898024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898024 -1592.5015 -1592.5015 611.37886 -3521.884 3585.5761 1770.4444 -1592.5015 0 1898100 -1592.5046 -1592.5046 -35.674996 -92.962215 -29.542113 15.479341 -1592.5046 0 1898200 -1592.5046 -1592.5046 0.67269688 -10.626743 7.9570704 4.6877636 -1592.5046 0 1898300 -1592.5046 -1592.5046 -1.5241113 -0.96512263 1.995928 -5.6031392 -1592.5046 0 1898400 -1592.5046 -1592.5046 1.3809386 3.0561696 -0.3099994 1.3966456 -1592.5046 0 1898500 -1592.5046 -1592.5046 -0.90245845 -0.93241873 -0.60585754 -1.1690991 -1592.5046 0 1898600 -1592.5046 -1592.5046 -0.0058380973 -0.0027761862 -0.0054479851 -0.0092901206 -1592.5046 0 1898700 -1592.5046 -1592.5046 -0.0012540935 -0.00048953238 -0.00019746851 -0.0030752795 -1592.5046 0 1898707 -1592.5046 -1592.5046 0.0051514082 0.0046949038 0.013692853 -0.0029335325 -1592.5046 0 Loop time of 1.53811 on 1 procs for 683 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 = -1592.50154888 -1592.50462168 -1592.50462168 Force two-norm initial, final = 6.15131 1.8107e-05 Force max component initial, final = 4.11806 1.57235e-05 Final line search alpha, max atom move = 1 1.57235e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0684 | 1.0684 | 1.0684 | 0.0 | 69.46 Neigh | 0.25228 | 0.25228 | 0.25228 | 0.0 | 16.40 Comm | 0.061495 | 0.061495 | 0.061495 | 0.0 | 4.00 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.05 Other | | 0.155 | | | 10.08 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: 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 = 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 : 1898707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898707 -1592.8334 -1592.8334 -1439.7788 -260.20057 -238.80282 -3820.3331 -1592.8334 0 1898800 -1592.8433 -1592.8433 177.55012 30.261032 134.95075 367.43859 -1592.8433 0 1898900 -1592.8435 -1592.8435 -16.839993 -15.60962 -0.66692221 -34.243437 -1592.8435 0 1899000 -1592.8435 -1592.8435 -0.75052131 -0.67909577 -0.33781581 -1.2346524 -1592.8435 0 1899100 -1592.8435 -1592.8435 -1.0289322 -0.58931643 -1.9079124 -0.58956778 -1592.8435 0 1899200 -1592.8435 -1592.8435 -0.022810141 -0.21711824 0.065757301 0.082930514 -1592.8435 0 1899300 -1592.8435 -1592.8435 0.0005715832 -0.00038490972 -0.0057872092 0.0078868685 -1592.8435 0 1899400 -1592.8435 -1592.8435 2.3706242e-06 1.2998206e-05 -4.516656e-05 3.9280227e-05 -1592.8435 0 1899467 -1592.8435 -1592.8435 -4.9297757e-08 -1.9322439e-07 7.9443842e-07 -7.491073e-07 -1592.8435 0 Loop time of 1.60339 on 1 procs for 760 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 = -1592.83343227 -1592.84348474 -1592.84348474 Force two-norm initial, final = 4.60346 1.51467e-09 Force max component initial, final = 4.38793 9.12322e-10 Final line search alpha, max atom move = 1 9.12322e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1281 | 1.1281 | 1.1281 | 0.0 | 70.36 Neigh | 0.25039 | 0.25039 | 0.25039 | 0.0 | 15.62 Comm | 0.057284 | 0.057284 | 0.057284 | 0.0 | 3.57 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.05 Other | | 0.1666 | | | 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: 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 = 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 : 1899467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899467 -1592.4634 -1592.4634 1655.9241 -3420.4653 4012.2111 4376.0264 -1592.4634 0 1899500 -1592.4756 -1592.4756 193.79896 30.269539 225.5988 325.52853 -1592.4756 0 1899600 -1592.4765 -1592.4765 -69.071995 -90.741165 19.991318 -136.46614 -1592.4765 0 1899700 -1592.4766 -1592.4766 9.8691718 -10.799897 10.362237 30.045175 -1592.4766 0 1899800 -1592.4766 -1592.4766 0.57341799 1.6947939 -0.43161073 0.45707078 -1592.4766 0 1899900 -1592.4766 -1592.4766 -0.011556063 -0.028355436 -0.06198552 0.055672768 -1592.4766 0 1900000 -1592.4766 -1592.4766 -0.0071838714 -0.014333965 -0.0028885697 -0.0043290797 -1592.4766 0 1900100 -1592.4766 -1592.4766 -0.00012271019 0.0011677142 -0.0015751421 3.9297297e-05 -1592.4766 0 1900200 -1592.4766 -1592.4766 2.325778e-07 5.3825689e-07 1.1262452e-06 -9.6676867e-07 -1592.4766 0 1900285 -1592.4766 -1592.4766 -2.4714223e-07 -3.578808e-07 4.4813696e-08 -4.283596e-07 -1592.4766 0 Loop time of 1.67371 on 1 procs for 818 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 = -1592.4634065 -1592.47658694 -1592.47658694 Force two-norm initial, final = 8.01662 6.45289e-10 Force max component initial, final = 5.02552 4.91915e-10 Final line search alpha, max atom move = 1 4.91915e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2271 | 1.2271 | 1.2271 | 0.0 | 73.32 Neigh | 0.21899 | 0.21899 | 0.21899 | 0.0 | 13.08 Comm | 0.058825 | 0.058825 | 0.058825 | 0.0 | 3.51 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.05 Other | | 0.1677 | | | 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: 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 = 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 : 1900285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900285 -1591.9278 -1591.9278 2500.9819 -2837.0044 3862.3559 6477.5944 -1591.9278 0 1900300 -1591.9487 -1591.9487 345.46037 -305.94152 64.236775 1278.0859 -1591.9487 0 1900400 -1591.9534 -1591.9534 -414.87771 -612.6181 -612.32291 -19.692131 -1591.9534 0 1900500 -1591.9539 -1591.9539 -8.3422936 -1.0792783 -11.974639 -11.972963 -1591.9539 0 1900600 -1591.9539 -1591.9539 -1.7475812 -2.8167896 -3.0850614 0.65910745 -1591.9539 0 1900700 -1591.9539 -1591.9539 -0.088370522 -0.050845516 -0.18861187 -0.025654183 -1591.9539 0 1900800 -1591.9539 -1591.9539 -0.12663093 -0.25087987 -0.089020786 -0.03999214 -1591.9539 0 1900900 -1591.9539 -1591.9539 0.091946768 0.12229158 0.041587775 0.11196095 -1591.9539 0 1901000 -1591.9539 -1591.9539 -0.0024182641 -0.013879294 0.0061891144 0.00043538749 -1591.9539 0 1901100 -1591.9539 -1591.9539 0.00033852743 0.001351946 -0.00063565703 0.00029929333 -1591.9539 0 1901200 -1591.9539 -1591.9539 -5.9975975e-07 -9.4826752e-06 9.8457648e-06 -2.1623689e-06 -1591.9539 0 1901300 -1591.9539 -1591.9539 1.9603053e-07 2.7393792e-07 2.852229e-07 2.8930773e-08 -1591.9539 0 1901400 -1591.9539 -1591.9539 3.183612e-08 -2.1441818e-08 7.8404492e-08 3.8545687e-08 -1591.9539 0 1901417 -1591.9539 -1591.9539 -3.8202895e-08 -7.4577033e-08 -5.047539e-08 1.0443738e-08 -1591.9539 0 Loop time of 2.09909 on 1 procs for 1132 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 = -1591.92781914 -1591.95386717 -1591.95386717 Force two-norm initial, final = 9.51711 1.2601e-10 Force max component initial, final = 7.44008 8.5695e-11 Final line search alpha, max atom move = 1 8.5695e-11 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5793 | 1.5793 | 1.5793 | 0.0 | 75.24 Neigh | 0.247 | 0.247 | 0.247 | 0.0 | 11.77 Comm | 0.075365 | 0.075365 | 0.075365 | 0.0 | 3.59 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.02 Modify | 0.0012202 | 0.0012202 | 0.0012202 | 0.0 | 0.06 Other | | 0.1959 | | | 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: 59715 ave 59715 max 59715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59715 Ave neighs/atom = 514.784 Neighbor list builds = 172 Dangerous builds = 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 : 1901417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901417 -1591.3665 -1591.3665 2604.4798 -2439.2888 3309.4388 6943.2895 -1591.3665 0 1901500 -1591.3955 -1591.3955 -186.29381 -176.67247 -271.29983 -110.90913 -1591.3955 0 1901600 -1591.396 -1591.396 10.47558 -3.076144 5.01809 29.484794 -1591.396 0 1901700 -1591.396 -1591.396 -0.46851321 0.61473573 2.0330543 -4.0533297 -1591.396 0 1901800 -1591.396 -1591.396 -0.27645639 -0.10435776 -0.13718528 -0.58782612 -1591.396 0 1901900 -1591.396 -1591.396 0.0028729076 0.0037873574 0.0025146562 0.002316709 -1591.396 0 1902000 -1591.396 -1591.396 -7.8596687e-05 2.0599577e-05 -0.00022827325 -2.8116385e-05 -1591.396 0 1902100 -1591.396 -1591.396 1.7998015e-06 3.2010122e-05 2.1277712e-05 -4.788843e-05 -1591.396 0 1902200 -1591.396 -1591.396 -3.3377134e-06 -2.8805227e-06 -4.7258389e-06 -2.4067786e-06 -1591.396 0 1902266 -1591.396 -1591.396 -1.9775189e-08 -5.3628222e-08 -9.9150555e-09 4.2177112e-09 -1591.396 0 Loop time of 1.85747 on 1 procs for 849 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 = -1591.36654741 -1591.39604026 -1591.39604026 Force two-norm initial, final = 9.57029 1.14709e-10 Force max component initial, final = 7.97675 6.16346e-11 Final line search alpha, max atom move = 1 6.16346e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4176 | 1.4176 | 1.4176 | 0.0 | 76.32 Neigh | 0.21283 | 0.21283 | 0.21283 | 0.0 | 11.46 Comm | 0.061433 | 0.061433 | 0.061433 | 0.0 | 3.31 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.05 Other | | 0.1644 | | | 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: 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 = 177 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1902266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902266 -1590.8594 -1590.8594 2418.432 -1872.3228 2756.6563 6370.9624 -1590.8594 0 1902300 -1590.8824 -1590.8824 -88.019426 -847.8746 71.213193 512.60313 -1590.8824 0 1902400 -1590.8841 -1590.8841 -2.7609264 17.32979 -28.635789 3.0232197 -1590.8841 0 1902500 -1590.8841 -1590.8841 0.046370604 25.422256 -19.275581 -6.0075638 -1590.8841 0 1902600 -1590.8841 -1590.8841 -0.39444972 -0.45981906 -0.38998512 -0.33354498 -1590.8841 0 1902700 -1590.8841 -1590.8841 0.12178885 0.97726778 0.1972884 -0.80918963 -1590.8841 0 1902800 -1590.8841 -1590.8841 -0.24618148 -0.67160601 -0.30229522 0.23535681 -1590.8841 0 1902900 -1590.8841 -1590.8841 -0.50719818 -0.43207146 -0.79546624 -0.29405685 -1590.8841 0 1903000 -1590.8841 -1590.8841 -0.17739245 -0.17850728 -0.048514732 -0.30515535 -1590.8841 0 1903100 -1590.8841 -1590.8841 0.015748211 0.015086507 0.010304181 0.021853944 -1590.8841 0 1903200 -1590.8841 -1590.8841 0.0025315647 -0.0019978245 0.0096025361 -1.0017555e-05 -1590.8841 0 1903284 -1590.8841 -1590.8841 -7.3090364e-05 0.00015766211 -0.00011808929 -0.00025884391 -1590.8841 0 Loop time of 2.38327 on 1 procs for 1018 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 = -1590.85942041 -1590.88410391 -1590.88410391 Force two-norm initial, final = 8.54531 9.78126e-07 Force max component initial, final = 7.32097 2.9743e-07 Final line search alpha, max atom move = 1 2.9743e-07 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7423 | 1.7423 | 1.7423 | 0.0 | 73.11 Neigh | 0.32713 | 0.32713 | 0.32713 | 0.0 | 13.73 Comm | 0.095293 | 0.095293 | 0.095293 | 0.0 | 4.00 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.05 Other | | 0.2171 | | | 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: 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 = 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 : 1903284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903284 -1590.4497 -1590.4497 1928.5797 -1409.6321 2038.1378 5157.2333 -1590.4497 0 1903300 -1590.4635 -1590.4635 1256.4971 622.55161 2313.5391 833.40073 -1590.4635 0 1903400 -1590.4658 -1590.4658 25.052493 -3.4694093 -4.5740078 83.200897 -1590.4658 0 1903500 -1590.466 -1590.466 13.233252 4.6782536 22.602262 12.41924 -1590.466 0 1903600 -1590.466 -1590.466 0.77186104 0.71384829 0.78240579 0.81932906 -1590.466 0 1903700 -1590.466 -1590.466 0.12848612 0.12715344 0.074807876 0.18349704 -1590.466 0 1903712 -1590.466 -1590.466 0.013318579 0.00066350613 0.01337133 0.025920902 -1590.466 0 Loop time of 1.29008 on 1 procs for 428 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 = -1590.44965329 -1590.46599386 -1590.46599386 Force two-norm initial, final = 6.81034 4.52881e-05 Force max component initial, final = 5.92757 2.97918e-05 Final line search alpha, max atom move = 1 2.97918e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90457 | 0.90457 | 0.90457 | 0.0 | 70.12 Neigh | 0.22034 | 0.22034 | 0.22034 | 0.0 | 17.08 Comm | 0.054015 | 0.054015 | 0.054015 | 0.0 | 4.19 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.04 Other | | 0.1106 | | | 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: 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 = 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 : 1903712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903712 -1590.1609 -1590.1609 1387.361 -938.25454 1422.851 3677.4865 -1590.1609 0 1903800 -1590.1691 -1590.1691 -167.4357 -122.91048 -90.233897 -289.16272 -1590.1691 0 1903900 -1590.1692 -1590.1692 0.88480443 0.58382267 0.13903359 1.931557 -1590.1692 0 1904000 -1590.1692 -1590.1692 0.019125701 -0.11011535 0.13976721 0.027725242 -1590.1692 0 1904100 -1590.1692 -1590.1692 -3.6634876e-05 0.0024846932 -0.01118398 0.0085893821 -1590.1692 0 1904200 -1590.1692 -1590.1692 0.0087194119 0.013372891 -0.000437438 0.013222783 -1590.1692 0 1904300 -1590.1692 -1590.1692 0.0023824934 -0.00052853905 0.0070752329 0.00060078632 -1590.1692 0 1904400 -1590.1692 -1590.1692 0.00015301993 -0.00096162471 0.002047093 -0.00062640844 -1590.1692 0 1904479 -1590.1692 -1590.1692 -9.5846055e-05 0.00023348425 -0.0003639793 -0.00015704312 -1590.1692 0 Loop time of 2.09186 on 1 procs for 767 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 = -1590.16090457 -1590.16920491 -1590.16920491 Force two-norm initial, final = 4.82404 5.33009e-07 Force max component initial, final = 4.22756 4.18469e-07 Final line search alpha, max atom move = 1 4.18469e-07 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6965 | 1.6965 | 1.6965 | 0.0 | 81.10 Neigh | 0.13843 | 0.13843 | 0.13843 | 0.0 | 6.62 Comm | 0.071722 | 0.071722 | 0.071722 | 0.0 | 3.43 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.04 Other | | 0.1842 | | | 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: 59699 ave 59699 max 59699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59699 Ave neighs/atom = 514.647 Neighbor list builds = 130 Dangerous builds = 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 : 1904479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904479 -1590.0064 -1590.0064 760.69159 -477.08177 748.3575 2010.799 -1590.0064 0 1904500 -1590.0086 -1590.0086 38.964898 -69.389109 -83.103994 269.3878 -1590.0086 0 1904600 -1590.0088 -1590.0088 20.344943 10.272214 27.736617 23.025998 -1590.0088 0 1904700 -1590.0088 -1590.0088 0.12468068 0.86037277 0.044887867 -0.53121859 -1590.0088 0 1904788 -1590.0088 -1590.0088 0.16052404 0.1817484 0.14270646 0.15711725 -1590.0088 0 Loop time of 0.597565 on 1 procs for 309 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.0063636 -1590.00884682 -1590.00884682 Force two-norm initial, final = 2.61632 0.00083578 Force max component initial, final = 2.31188 0.000208982 Final line search alpha, max atom move = 1 0.000208982 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39601 | 0.39601 | 0.39601 | 0.0 | 66.27 Neigh | 0.12713 | 0.12713 | 0.12713 | 0.0 | 21.27 Comm | 0.02449 | 0.02449 | 0.02449 | 0.0 | 4.10 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.06 Other | | 0.0495 | | | 8.28 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: 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 = 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 : 1904788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904788 -1589.9892 -1589.9892 74.732447 -104.79697 83.985305 245.009 -1589.9892 0 1904800 -1589.9892 -1589.9892 -15.695977 -5.7677193 -44.485357 3.1651451 -1589.9892 0 1904900 -1589.9892 -1589.9892 -0.17987938 0.120643 -0.25934214 -0.40093899 -1589.9892 0 1905000 -1589.9892 -1589.9892 -0.071447738 0.23515857 -0.49213687 0.042635087 -1589.9892 0 1905100 -1589.9892 -1589.9892 -0.00031682582 -0.030665752 0.043062528 -0.013347253 -1589.9892 0 1905200 -1589.9892 -1589.9892 -0.003599021 -0.0039434824 -0.0035824534 -0.003271127 -1589.9892 0 1905300 -1589.9892 -1589.9892 -2.4297173e-05 3.9095123e-05 -3.1706853e-05 -8.0279789e-05 -1589.9892 0 1905400 -1589.9892 -1589.9892 -3.3439225e-08 -9.4553061e-09 1.9227272e-08 -1.1008964e-07 -1589.9892 0 1905500 -1589.9892 -1589.9892 1.0949469e-08 6.9240371e-09 -2.2279683e-08 4.8204054e-08 -1589.9892 0 1905502 -1589.9892 -1589.9892 -4.2027913e-08 -3.3117064e-08 5.3985082e-08 -1.4695176e-07 -1589.9892 0 Loop time of 1.23527 on 1 procs for 714 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 = -1589.98917825 -1589.98922081 -1589.98922081 Force two-norm initial, final = 0.333706 1.86092e-10 Force max component initial, final = 0.281716 1.68967e-10 Final line search alpha, max atom move = 1 1.68967e-10 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98273 | 0.98273 | 0.98273 | 0.0 | 79.56 Neigh | 0.054242 | 0.054242 | 0.054242 | 0.0 | 4.39 Comm | 0.078029 | 0.078029 | 0.078029 | 0.0 | 6.32 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.06 Other | | 0.1194 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1905502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905502 -1590.1098 -1590.1098 -566.94997 310.68947 -531.31676 -1480.2226 -1590.1098 0 1905600 -1590.1111 -1590.1111 -11.660986 -0.28277716 -27.719712 -6.9804695 -1590.1111 0 1905700 -1590.1111 -1590.1111 -1.1483831 -0.2313069 -1.1246685 -2.0891738 -1590.1111 0 1905800 -1590.1111 -1590.1111 0.73591613 1.6714519 1.4282098 -0.89191326 -1590.1111 0 1905900 -1590.1111 -1590.1111 -0.42320825 -0.72032711 1.6713282 -2.2206259 -1590.1111 0 1905923 -1590.1111 -1590.1111 0.26540758 0.64684867 0.13682815 0.012545907 -1590.1111 0 Loop time of 0.950703 on 1 procs for 421 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 = -1590.10980687 -1590.11113988 -1590.11113988 Force two-norm initial, final = 1.90566 0.000882674 Force max component initial, final = 1.702 0.000743712 Final line search alpha, max atom move = 1 0.000743712 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60123 | 0.60123 | 0.60123 | 0.0 | 63.24 Neigh | 0.23404 | 0.23404 | 0.23404 | 0.0 | 24.62 Comm | 0.041189 | 0.041189 | 0.041189 | 0.0 | 4.33 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.05 Other | | 0.07367 | | | 7.75 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: 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 = 130 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 : 1905923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905923 -1590.365 -1590.365 -1106.356 821.15169 -1112.4864 -3027.7331 -1590.365 0 1906000 -1590.3709 -1590.3709 -231.85582 -42.541705 -255.70479 -397.32097 -1590.3709 0 1906100 -1590.371 -1590.371 -34.08832 -35.308759 -49.732098 -17.224102 -1590.371 0 1906200 -1590.371 -1590.371 0.827994 1.7722773 -0.90572232 1.6174271 -1590.371 0 1906300 -1590.371 -1590.371 -0.065028746 0.18944713 -0.17563755 -0.20889582 -1590.371 0 1906400 -1590.371 -1590.371 -0.00038834179 -0.0014332834 0.0015232619 -0.0012550039 -1590.371 0 1906500 -1590.371 -1590.371 -0.0001600605 -0.00077908756 0.0007968715 -0.00049796544 -1590.371 0 1906600 -1590.371 -1590.371 -1.853257e-05 -5.3749201e-05 3.6501994e-05 -3.8350502e-05 -1590.371 0 1906700 -1590.371 -1590.371 4.0735538e-07 1.0424663e-06 -3.3047933e-07 5.1007914e-07 -1590.371 0 1906779 -1590.371 -1590.371 5.0595412e-08 -2.0659306e-08 1.7132095e-08 1.5531345e-07 -1590.371 0 Loop time of 1.47296 on 1 procs for 856 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 = -1590.36503073 -1590.3709784 -1590.3709784 Force two-norm initial, final = 3.96137 1.99459e-10 Force max component initial, final = 3.48117 1.78577e-10 Final line search alpha, max atom move = 1 1.78577e-10 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1039 | 1.1039 | 1.1039 | 0.0 | 74.95 Neigh | 0.18375 | 0.18375 | 0.18375 | 0.0 | 12.47 Comm | 0.053544 | 0.053544 | 0.053544 | 0.0 | 3.64 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.06 Other | | 0.1306 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1906779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906779 -1590.7453 -1590.7453 -1670.9184 1188.8971 -1719.6645 -4481.9879 -1590.7453 0 1906800 -1590.7568 -1590.7568 199.41314 944.897 154.42336 -501.08094 -1590.7568 0 1906900 -1590.7584 -1590.7584 4.2885819 -9.982185 -14.935196 37.783127 -1590.7584 0 1907000 -1590.7584 -1590.7584 -3.8362412 8.4474542 -6.5475993 -13.408579 -1590.7584 0 1907100 -1590.7584 -1590.7584 -0.33057893 0.69581874 -1.565922 -0.12163358 -1590.7584 0 1907200 -1590.7584 -1590.7584 1.0992128 1.2815606 2.3916358 -0.37555798 -1590.7584 0 1907300 -1590.7584 -1590.7584 0.18272099 0.20815653 -0.077771312 0.41777775 -1590.7584 0 1907400 -1590.7584 -1590.7584 -0.0051238471 -0.0346871 0.0087065163 0.010609042 -1590.7584 0 1907500 -1590.7584 -1590.7584 -0.022482473 -0.0091622591 -0.034048513 -0.024236649 -1590.7584 0 1907539 -1590.7584 -1590.7584 0.022362228 0.041561246 0.0035748618 0.021950577 -1590.7584 0 Loop time of 1.97783 on 1 procs for 760 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 = -1590.7452591 -1590.75843041 -1590.75843041 Force two-norm initial, final = 5.88284 5.43768e-05 Force max component initial, final = 5.15264 4.77692e-05 Final line search alpha, max atom move = 1 4.77692e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3753 | 1.3753 | 1.3753 | 0.0 | 69.54 Neigh | 0.30269 | 0.30269 | 0.30269 | 0.0 | 15.30 Comm | 0.064883 | 0.064883 | 0.064883 | 0.0 | 3.28 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.04 Other | | 0.2338 | | | 11.82 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: 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 = 162 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 : 1907539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907539 -1591.2294 -1591.2294 -2078.822 1608.712 -2276.1242 -5569.0537 -1591.2294 0 1907600 -1591.2498 -1591.2498 -21.654516 -19.07223 -38.979839 -6.9114778 -1591.2498 0 1907700 -1591.2504 -1591.2504 0.72979248 -8.6676035 9.8061538 1.0508272 -1591.2504 0 1907800 -1591.2504 -1591.2504 3.4675765 -2.9379315 2.4153814 10.925279 -1591.2504 0 1907900 -1591.2504 -1591.2504 -0.81429319 -2.5066157 0.056590204 0.0071459665 -1591.2504 0 1908000 -1591.2504 -1591.2504 -0.031033645 0.098621509 -0.045925222 -0.14579722 -1591.2504 0 1908100 -1591.2504 -1591.2504 -0.0022774183 -0.0056388515 0.013445564 -0.014638967 -1591.2504 0 1908200 -1591.2504 -1591.2504 -0.0001284531 -4.6696096e-05 -1.8484237e-05 -0.00032017897 -1591.2504 0 1908300 -1591.2504 -1591.2504 -8.4541221e-06 -9.8635543e-06 -7.0385927e-06 -8.4602195e-06 -1591.2504 0 1908397 -1591.2504 -1591.2504 -8.9358355e-09 -6.9289616e-09 -4.7854843e-09 -1.5093061e-08 -1591.2504 0 Loop time of 1.89689 on 1 procs for 858 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 = -1591.22943113 -1591.25042367 -1591.25042367 Force two-norm initial, final = 7.40622 4.82678e-11 Force max component initial, final = 6.40129 1.73493e-11 Final line search alpha, max atom move = 1 1.73493e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3414 | 1.3414 | 1.3414 | 0.0 | 70.72 Neigh | 0.26714 | 0.26714 | 0.26714 | 0.0 | 14.08 Comm | 0.11625 | 0.11625 | 0.11625 | 0.0 | 6.13 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.05 Other | | 0.171 | | | 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: 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 = 164 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1908397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908397 -1591.7789 -1591.7789 -2361.1264 2050.4679 -2822.4222 -6311.4249 -1591.7789 0 1908400 -1591.782 -1591.782 874.95048 -3393.0538 3159.4134 2858.4919 -1591.782 0 1908500 -1591.8054 -1591.8054 -227.28664 -356.15431 -79.157625 -246.54798 -1591.8054 0 1908600 -1591.8057 -1591.8057 -29.101348 -68.206703 -31.310223 12.212882 -1591.8057 0 1908700 -1591.8057 -1591.8057 12.638534 22.864194 0.76562801 14.285779 -1591.8057 0 1908800 -1591.8057 -1591.8057 0.11580008 -0.68015006 0.048108714 0.97944158 -1591.8057 0 1908900 -1591.8057 -1591.8057 0.1161949 0.17586207 0.23717221 -0.064449584 -1591.8057 0 1908961 -1591.8057 -1591.8057 0.022158362 -0.14464226 0.058923712 0.15219364 -1591.8057 0 Loop time of 1.8637 on 1 procs for 564 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 = -1591.77887017 -1591.80571829 -1591.80571829 Force two-norm initial, final = 8.55755 0.000279797 Force max component initial, final = 7.25309 0.00017491 Final line search alpha, max atom move = 1 0.00017491 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.249 | 1.249 | 1.249 | 0.0 | 67.01 Neigh | 0.36725 | 0.36725 | 0.36725 | 0.0 | 19.71 Comm | 0.085173 | 0.085173 | 0.085173 | 0.0 | 4.57 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.04 Other | | 0.1615 | | | 8.66 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: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 212 Dangerous builds = 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 : 1908961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908961 -1592.3283 -1592.3283 -2324.2041 2523.9718 -3308.1281 -6188.456 -1592.3283 0 1909000 -1592.3532 -1592.3532 -473.03902 -424.78729 -433.50837 -560.8214 -1592.3532 0 1909100 -1592.3546 -1592.3546 -9.0686063 -37.469845 4.5538268 5.7101991 -1592.3546 0 1909200 -1592.3546 -1592.3546 10.681364 13.12765 11.894819 7.021623 -1592.3546 0 1909300 -1592.3546 -1592.3546 -1.2516023 -1.5418317 -0.98885049 -1.2241247 -1592.3546 0 1909400 -1592.3546 -1592.3546 -0.52834263 -3.1479191 1.0002385 0.56265279 -1592.3546 0 1909500 -1592.3546 -1592.3546 0.17554512 0.93478869 0.06705828 -0.47521162 -1592.3546 0 1909600 -1592.3546 -1592.3546 0.055329974 -0.17556638 -0.037623536 0.37917984 -1592.3546 0 1909700 -1592.3546 -1592.3546 -0.0016784959 0.0092753094 -0.015687042 0.0013762447 -1592.3546 0 1909800 -1592.3546 -1592.3546 -0.0059073943 -0.03212647 -0.007477874 0.021882161 -1592.3546 0 1909900 -1592.3546 -1592.3546 -0.00019176327 -0.00021503043 -0.00015694452 -0.00020331485 -1592.3546 0 1909932 -1592.3546 -1592.3546 -4.9875645e-05 -4.2730369e-05 -3.7746035e-05 -6.915053e-05 -1592.3546 0 Loop time of 2.17662 on 1 procs for 971 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 = -1592.32831449 -1592.35463359 -1592.35463359 Force two-norm initial, final = 8.82278 1.45742e-07 Force max component initial, final = 7.11012 7.9454e-08 Final line search alpha, max atom move = 1 7.9454e-08 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5914 | 1.5914 | 1.5914 | 0.0 | 73.11 Neigh | 0.32316 | 0.32316 | 0.32316 | 0.0 | 14.85 Comm | 0.10052 | 0.10052 | 0.10052 | 0.0 | 4.62 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.05 Other | | 0.1603 | | | 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: 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 = 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 : 1909932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909932 -1592.7706 -1592.7706 -1798.2328 3066.0536 -3652.7293 -4808.0227 -1592.7706 0 1910000 -1592.7869 -1592.7869 32.773764 100.40229 83.051763 -85.132763 -1592.7869 0 1910100 -1592.7874 -1592.7874 -2.2079352 -13.627304 4.9599428 2.0435555 -1592.7874 0 1910200 -1592.7875 -1592.7875 -51.51643 -36.36496 -95.289355 -22.894975 -1592.7875 0 1910300 -1592.7875 -1592.7875 -0.013000664 0.11516712 -0.22377544 0.069606331 -1592.7875 0 1910400 -1592.7875 -1592.7875 0.0027837282 0.0078985718 0.0030843528 -0.00263174 -1592.7875 0 1910500 -1592.7875 -1592.7875 -0.00091033868 -0.0025046328 -4.7943297e-05 -0.00017843991 -1592.7875 0 1910600 -1592.7875 -1592.7875 1.4921769e-05 1.7907453e-05 1.1958702e-05 1.4899152e-05 -1592.7875 0 1910630 -1592.7875 -1592.7875 -2.7659546e-07 4.4133423e-06 -1.0660309e-06 -4.1770978e-06 -1592.7875 0 Loop time of 1.72678 on 1 procs for 698 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 = -1592.770609 -1592.78745225 -1592.78745225 Force two-norm initial, final = 7.95714 7.35933e-09 Force max component initial, final = 5.52285 5.06739e-09 Final line search alpha, max atom move = 1 5.06739e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3022 | 1.3022 | 1.3022 | 0.0 | 75.41 Neigh | 0.1724 | 0.1724 | 0.1724 | 0.0 | 9.98 Comm | 0.08864 | 0.08864 | 0.08864 | 0.0 | 5.13 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.04 Other | | 0.1626 | | | 9.42 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 = 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 : 1910630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910630 -1592.9607 -1592.9607 -733.44919 3569.0742 -3762.4579 -2006.9638 -1592.9607 0 1910700 -1592.9644 -1592.9644 -19.046833 10.378829 -48.334075 -19.185254 -1592.9644 0 1910800 -1592.9645 -1592.9645 -15.786551 -28.166726 -38.730735 19.537807 -1592.9645 0 1910900 -1592.9645 -1592.9645 0.75293877 -0.69960817 -0.23858391 3.1970084 -1592.9645 0 1911000 -1592.9645 -1592.9645 0.73583254 0.5286347 1.2249565 0.45390643 -1592.9645 0 1911100 -1592.9645 -1592.9645 -0.17701248 0.068333534 0.70443257 -1.3038035 -1592.9645 0 1911200 -1592.9645 -1592.9645 0.024770633 -0.0041783239 -0.061040667 0.13953089 -1592.9645 0 1911300 -1592.9645 -1592.9645 0.0036720689 0.017927929 0.015948659 -0.022860381 -1592.9645 0 1911400 -1592.9645 -1592.9645 0.00020154031 -0.00065444301 0.0013818377 -0.00012277375 -1592.9645 0 1911500 -1592.9645 -1592.9645 3.2067714e-06 -1.5155393e-05 1.8879583e-05 5.8961237e-06 -1592.9645 0 1911599 -1592.9645 -1592.9645 4.9152879e-08 5.7355833e-08 8.5791399e-09 8.1523665e-08 -1592.9645 0 Loop time of 2.22925 on 1 procs for 969 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 = -1592.96067396 -1592.96451981 -1592.96451981 Force two-norm initial, final = 6.42506 1.16411e-10 Force max component initial, final = 4.32111 9.36306e-11 Final line search alpha, max atom move = 1 9.36306e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7065 | 1.7065 | 1.7065 | 0.0 | 76.55 Neigh | 0.20698 | 0.20698 | 0.20698 | 0.0 | 9.28 Comm | 0.063601 | 0.063601 | 0.063601 | 0.0 | 2.85 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.0010982 | 0.0010982 | 0.0010982 | 0.0 | 0.05 Other | | 0.2508 | | | 11.25 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: 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 = 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 : 1911599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911599 -1592.7512 -1592.7512 915.04728 3879.6843 -3557.1217 2422.5793 -1592.7512 0 1911600 -1592.7524 -1592.7524 -1001.8998 -480.78986 -1327.7602 -1197.1493 -1592.7524 0 1911700 -1592.756 -1592.756 31.304122 9.6093986 54.246008 30.05696 -1592.756 0 1911800 -1592.756 -1592.756 0.97433534 1.2539175 -2.9774951 4.6465836 -1592.756 0 1911900 -1592.756 -1592.756 -0.9460803 0.79157893 -0.86988102 -2.7599388 -1592.756 0 1912000 -1592.756 -1592.756 0.12135542 0.065855646 0.11819141 0.18001921 -1592.756 0 1912100 -1592.756 -1592.756 0.0024407339 0.03643175 -0.0310884 0.0019788517 -1592.756 0 1912159 -1592.756 -1592.756 0.0016847579 0.00071870858 -0.00095866343 0.0052942286 -1592.756 0 Loop time of 1.20621 on 1 procs for 560 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 = -1592.75115978 -1592.75602816 -1592.75602816 Force two-norm initial, final = 6.70834 3.0567e-05 Force max component initial, final = 4.45544 6.07975e-06 Final line search alpha, max atom move = 1 6.07975e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9268 | 0.9268 | 0.9268 | 0.0 | 76.84 Neigh | 0.13275 | 0.13275 | 0.13275 | 0.0 | 11.01 Comm | 0.03902 | 0.03902 | 0.03902 | 0.0 | 3.23 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.05 Other | | 0.1069 | | | 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: 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 = 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 : 1912159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912159 -1592.0701 -1592.0701 2929.3343 3872.3333 -3012.2471 7927.9165 -1592.0701 0 1912200 -1592.1074 -1592.1074 141.07433 104.85883 75.363704 243.00045 -1592.1074 0 1912300 -1592.1096 -1592.1096 -51.096142 -62.160867 -36.310116 -54.817443 -1592.1096 0 1912400 -1592.1096 -1592.1096 -18.535853 -32.384235 -18.968664 -4.2546604 -1592.1096 0 1912500 -1592.1096 -1592.1096 1.5004439 1.9355343 -2.2610961 4.8268935 -1592.1096 0 1912600 -1592.1096 -1592.1096 -0.0024038341 0.74526268 0.11347018 -0.86594436 -1592.1096 0 1912700 -1592.1096 -1592.1096 -0.21273159 -0.2649535 -0.29253444 -0.080706828 -1592.1096 0 1912775 -1592.1096 -1592.1096 -0.0043262331 -0.013122354 -0.031820356 0.03196401 -1592.1096 0 Loop time of 1.26473 on 1 procs for 616 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 = -1592.0701255 -1592.10959455 -1592.10959455 Force two-norm initial, final = 11.0618 8.35337e-05 Force max component initial, final = 9.10517 3.67075e-05 Final line search alpha, max atom move = 1 3.67075e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87052 | 0.87052 | 0.87052 | 0.0 | 68.83 Neigh | 0.17678 | 0.17678 | 0.17678 | 0.0 | 13.98 Comm | 0.043942 | 0.043942 | 0.043942 | 0.0 | 3.47 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.05 Other | | 0.1727 | | | 13.65 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: 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 = 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 : 1912775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912775 -1590.9854 -1590.9854 4842.2047 3424.5611 -2266.1638 13368.217 -1590.9854 0 1912800 -1591.0783 -1591.0783 13.693912 -172.54873 91.346678 122.28379 -1591.0783 0 1912900 -1591.0876 -1591.0876 -203.14964 -422.73208 -9.0778973 -177.63894 -1591.0876 0 1913000 -1591.0879 -1591.0879 -46.665521 -53.599065 -58.219112 -28.178387 -1591.0879 0 1913100 -1591.0879 -1591.0879 11.551501 -10.675243 18.646659 26.683086 -1591.0879 0 1913200 -1591.0879 -1591.0879 0.085627709 1.4368046 -2.9793961 1.7994746 -1591.0879 0 1913300 -1591.0879 -1591.0879 -1.2930772 -1.8246355 0.001810526 -2.0564065 -1591.0879 0 1913400 -1591.0879 -1591.0879 -0.017241527 -0.026119096 -0.038331202 0.012725717 -1591.0879 0 1913500 -1591.0879 -1591.0879 -0.00039240571 0.014180707 0.006594391 -0.021952315 -1591.0879 0 1913600 -1591.0879 -1591.0879 4.3223548e-05 3.4320744e-05 4.8955591e-05 4.6394308e-05 -1591.0879 0 1913617 -1591.0879 -1591.0879 -9.8741661e-07 2.1370238e-07 3.8117769e-06 -6.9877292e-06 -1591.0879 0 Loop time of 2.15924 on 1 procs for 842 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 = -1590.9854227 -1591.08788621 -1591.08788621 Force two-norm initial, final = 16.7135 9.16649e-09 Force max component initial, final = 15.3572 8.02646e-09 Final line search alpha, max atom move = 1 8.02646e-09 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4761 | 1.4761 | 1.4761 | 0.0 | 68.36 Neigh | 0.42651 | 0.42651 | 0.42651 | 0.0 | 19.75 Comm | 0.082458 | 0.082458 | 0.082458 | 0.0 | 3.82 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.016581 | 0.016581 | 0.016581 | 0.0 | 0.77 Other | | 0.1574 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1913617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913617 -1589.6716 -1589.6716 6109.683 2595.1929 -1539.6433 17273.499 -1589.6716 0 1913700 -1589.8309 -1589.8309 -501.05819 -60.057219 -689.47779 -753.63957 -1589.8309 0 1913800 -1589.8333 -1589.8333 108.73926 76.323764 189.45664 60.437367 -1589.8333 0 1913900 -1589.8334 -1589.8334 3.0891818 8.4709517 4.1007818 -3.3041881 -1589.8334 0 1914000 -1589.8334 -1589.8334 -0.93202139 0.74368151 -1.9333277 -1.606418 -1589.8334 0 1914100 -1589.8334 -1589.8334 1.8308882 2.2469295 1.042729 2.2030061 -1589.8334 0 1914200 -1589.8334 -1589.8334 -1.1370476 -1.6895025 -0.25170346 -1.4699367 -1589.8334 0 1914300 -1589.8334 -1589.8334 -0.061001567 -0.042743913 -0.1991982 0.058937412 -1589.8334 0 1914400 -1589.8334 -1589.8334 0.00059569705 -0.00073867109 -0.0044664825 0.0069922447 -1589.8334 0 1914500 -1589.8334 -1589.8334 -0.00056466352 -0.0007380035 -0.00096903616 1.3049092e-05 -1589.8334 0 1914600 -1589.8334 -1589.8334 -8.9286748e-07 -1.1444443e-06 -7.0277554e-07 -8.3138258e-07 -1589.8334 0 1914680 -1589.8334 -1589.8334 1.5389137e-08 -1.5196624e-08 -1.4305731e-08 7.5669766e-08 -1589.8334 0 Loop time of 3.17953 on 1 procs for 1063 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 = -1589.67158851 -1589.83338339 -1589.83338339 Force two-norm initial, final = 20.9949 1.33617e-10 Force max component initial, final = 19.8519 8.69543e-11 Final line search alpha, max atom move = 1 8.69543e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2125 | 2.2125 | 2.2125 | 0.0 | 69.59 Neigh | 0.56484 | 0.56484 | 0.56484 | 0.0 | 17.76 Comm | 0.10777 | 0.10777 | 0.10777 | 0.0 | 3.39 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0011826 | 0.0011826 | 0.0011826 | 0.0 | 0.04 Other | | 0.293 | | | 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: 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 = 306 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1914680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914680 -1588.3039 -1588.3039 6645.1638 1701.891 -943.93756 19177.538 -1588.3039 0 1914700 -1588.4715 -1588.4715 -1318.6215 -1768.0785 -355.79752 -1831.9885 -1588.4715 0 1914800 -1588.4931 -1588.4931 213.16374 223.43139 3.3342058 412.72561 -1588.4931 0 1914900 -1588.4955 -1588.4955 -9.4494837 16.234016 -8.7710602 -35.811407 -1588.4955 0 1915000 -1588.4955 -1588.4955 -0.30414911 -2.4497305 0.47404021 1.0632429 -1588.4955 0 1915100 -1588.4955 -1588.4955 -0.93182922 -0.85528596 -1.0102391 -0.9299626 -1588.4955 0 1915200 -1588.4955 -1588.4955 -0.41657106 -0.38820954 -1.0444757 0.18297211 -1588.4955 0 1915300 -1588.4955 -1588.4955 0.14698353 -0.015967059 0.38831202 0.068605639 -1588.4955 0 1915400 -1588.4955 -1588.4955 0.050128619 0.081836618 0.072053354 -0.0035041147 -1588.4955 0 1915500 -1588.4955 -1588.4955 -0.0080327055 -0.010047141 -0.0059933473 -0.0080576281 -1588.4955 0 1915600 -1588.4955 -1588.4955 -0.0008783927 -0.0012815956 -0.00043118769 -0.00092239485 -1588.4955 0 1915672 -1588.4955 -1588.4955 -1.3622481e-05 -2.0091156e-05 -2.1658275e-05 8.8198744e-07 -1588.4955 0 Loop time of 2.7409 on 1 procs for 992 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 = -1588.30391353 -1588.49551827 -1588.49551827 Force two-norm initial, final = 23.0863 1.18422e-07 Force max component initial, final = 22.0522 2.49197e-08 Final line search alpha, max atom move = 1 2.49197e-08 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8459 | 1.8459 | 1.8459 | 0.0 | 67.35 Neigh | 0.46912 | 0.46912 | 0.46912 | 0.0 | 17.12 Comm | 0.10183 | 0.10183 | 0.10183 | 0.0 | 3.72 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.0011876 | 0.0011876 | 0.0011876 | 0.0 | 0.04 Other | | 0.3226 | | | 11.77 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 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 : 1915672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915672 -1586.9954 -1586.9954 6540.6058 760.87768 -527.19207 19388.132 -1586.9954 0 1915700 -1587.1739 -1587.1739 -1167.0476 -2332.1086 981.59967 -2150.6339 -1587.1739 0 1915800 -1587.187 -1587.187 -49.257667 28.369428 -132.79796 -43.344471 -1587.187 0 1915900 -1587.1872 -1587.1872 20.488653 -21.258874 6.6695321 76.055301 -1587.1872 0 1916000 -1587.1872 -1587.1872 11.327101 3.6843392 6.9823114 23.314652 -1587.1872 0 1916100 -1587.1872 -1587.1872 0.88756893 0.92532619 1.0777773 0.65960327 -1587.1872 0 1916200 -1587.1872 -1587.1872 1.1226986 0.63795146 1.9714451 0.75869941 -1587.1872 0 1916300 -1587.1872 -1587.1872 -0.086758363 -0.001437327 -0.11662136 -0.1422164 -1587.1872 0 1916400 -1587.1872 -1587.1872 -0.066783225 -0.03670798 -0.092853809 -0.070787886 -1587.1872 0 1916500 -1587.1872 -1587.1872 -3.3747862e-05 0.0090820791 -0.005921014 -0.0032623088 -1587.1872 0 1916600 -1587.1872 -1587.1872 1.2891914e-05 -0.00020396541 0.00043320045 -0.0001905593 -1587.1872 0 1916700 -1587.1872 -1587.1872 -2.1472596e-05 -3.2291754e-05 -2.526886e-05 -6.8571739e-06 -1587.1872 0 1916732 -1587.1872 -1587.1872 -6.2241006e-06 -3.8604767e-06 -8.4258462e-06 -6.3859789e-06 -1587.1872 0 Loop time of 2.38085 on 1 procs for 1060 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 = -1586.9953665 -1587.18724667 -1587.18724667 Force two-norm initial, final = 23.241 1.37652e-08 Force max component initial, final = 22.3079 9.70048e-09 Final line search alpha, max atom move = 1 9.70048e-09 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7364 | 1.7364 | 1.7364 | 0.0 | 72.93 Neigh | 0.32558 | 0.32558 | 0.32558 | 0.0 | 13.67 Comm | 0.084521 | 0.084521 | 0.084521 | 0.0 | 3.55 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.01 Modify | 0.0013118 | 0.0013118 | 0.0013118 | 0.0 | 0.06 Other | | 0.2327 | | | 9.77 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: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 224 Dangerous builds = 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 : 1916732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916732 -1585.8049 -1585.8049 6073.5833 68.29557 -266.86675 18419.321 -1585.8049 0 1916800 -1585.9707 -1585.9707 -985.77503 -63.123913 -795.77846 -2098.4227 -1585.9707 0 1916900 -1585.9753 -1585.9753 -62.704888 -329.26444 142.45025 -1.3004742 -1585.9753 0 1917000 -1585.9754 -1585.9754 20.370788 76.225087 -22.958638 7.8459149 -1585.9754 0 1917100 -1585.9754 -1585.9754 0.50671725 0.81577371 0.3431398 0.36123825 -1585.9754 0 1917200 -1585.9754 -1585.9754 0.38349748 0.33354552 0.3825325 0.43441442 -1585.9754 0 1917300 -1585.9754 -1585.9754 0.18452115 0.10793853 0.085762503 0.35986243 -1585.9754 0 1917400 -1585.9754 -1585.9754 0.29382417 0.4398569 0.69427445 -0.25265884 -1585.9754 0 1917500 -1585.9754 -1585.9754 -0.014810262 -0.017648455 -0.014061117 -0.012721213 -1585.9754 0 1917579 -1585.9754 -1585.9754 0.0033168187 0.0032112578 0.005602371 0.0011368275 -1585.9754 0 Loop time of 2.13738 on 1 procs for 847 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 = -1585.80485205 -1585.97544258 -1585.97544258 Force two-norm initial, final = 22.047 7.68831e-06 Force max component initial, final = 21.2067 6.45373e-06 Final line search alpha, max atom move = 1 6.45373e-06 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5015 | 1.5015 | 1.5015 | 0.0 | 70.25 Neigh | 0.33225 | 0.33225 | 0.33225 | 0.0 | 15.54 Comm | 0.10448 | 0.10448 | 0.10448 | 0.0 | 4.89 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.05 Other | | 0.1978 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1917579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917579 -1584.7515 -1584.7515 5502.1719 -267.99222 -108.13999 16882.648 -1584.7515 0 1917600 -1584.8791 -1584.8791 -851.83963 -801.42947 -1202.3877 -551.70167 -1584.8791 0 1917700 -1584.8933 -1584.8933 -203.15473 -583.53241 -346.30482 320.37306 -1584.8933 0 1917800 -1584.8935 -1584.8935 -10.447708 -33.77154 10.814537 -8.3861212 -1584.8935 0 1917900 -1584.8935 -1584.8935 -5.7890468 0.96915414 -5.047445 -13.288849 -1584.8935 0 1918000 -1584.8935 -1584.8935 -13.430837 -19.777039 -23.704492 3.189019 -1584.8935 0 1918100 -1584.8935 -1584.8935 0.046038059 -0.019947874 0.13524738 0.022814667 -1584.8935 0 1918200 -1584.8935 -1584.8935 -0.0114771 0.08106267 0.013082452 -0.12857642 -1584.8935 0 1918300 -1584.8935 -1584.8935 -0.00018599041 -0.0022622965 0.0062503075 -0.0045459822 -1584.8935 0 1918400 -1584.8935 -1584.8935 -2.3790296e-07 -1.904031e-06 5.0400841e-07 6.8631368e-07 -1584.8935 0 1918500 -1584.8935 -1584.8935 -1.5666255e-08 -7.738098e-08 5.2031345e-09 2.517908e-08 -1584.8935 0 1918551 -1584.8935 -1584.8935 2.6652623e-08 2.0614732e-08 2.3215879e-08 3.6127259e-08 -1584.8935 0 Loop time of 3.09138 on 1 procs for 972 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 = -1584.75153907 -1584.89352064 -1584.89352064 Force two-norm initial, final = 20.1918 5.85138e-11 Force max component initial, final = 19.4494 4.1619e-11 Final line search alpha, max atom move = 1 4.1619e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2176 | 2.2176 | 2.2176 | 0.0 | 71.73 Neigh | 0.48357 | 0.48357 | 0.48357 | 0.0 | 15.64 Comm | 0.11437 | 0.11437 | 0.11437 | 0.0 | 3.70 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.04 Other | | 0.2744 | | | 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: 59599 ave 59599 max 59599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59599 Ave neighs/atom = 513.784 Neighbor list builds = 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 : 1918551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918551 -1583.843 -1583.843 4845.5358 -469.37902 -19.214829 15025.201 -1583.843 0 1918600 -1583.9493 -1583.9493 -95.970503 -119.43268 -125.84843 -42.630406 -1583.9493 0 1918700 -1583.9545 -1583.9545 -11.144762 -16.501557 -10.042335 -6.8903943 -1583.9545 0 1918800 -1583.9545 -1583.9545 -0.99990895 -17.11009 -23.835253 37.945616 -1583.9545 0 1918900 -1583.9545 -1583.9545 -3.2797539 -0.80341733 -10.764559 1.7287147 -1583.9545 0 1919000 -1583.9545 -1583.9545 -0.019608623 -2.1031625 0.076077818 1.9682588 -1583.9545 0 1919100 -1583.9545 -1583.9545 -0.0020048357 0.037674024 -0.001047337 -0.042641195 -1583.9545 0 1919200 -1583.9545 -1583.9545 -0.0006209779 -0.0019826702 0.0019156818 -0.0017959453 -1583.9545 0 1919300 -1583.9545 -1583.9545 3.0273577e-07 -2.5276773e-05 4.2202806e-05 -1.6017826e-05 -1583.9545 0 1919371 -1583.9545 -1583.9545 -4.2463972e-09 -1.1414818e-08 -1.9050286e-08 1.7725913e-08 -1583.9545 0 Loop time of 2.00314 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 = -1583.84296614 -1583.95452915 -1583.95452915 Force two-norm initial, final = 17.9598 6.58344e-11 Force max component initial, final = 17.3197 2.19699e-11 Final line search alpha, max atom move = 1 2.19699e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3217 | 1.3217 | 1.3217 | 0.0 | 65.98 Neigh | 0.40019 | 0.40019 | 0.40019 | 0.0 | 19.98 Comm | 0.093138 | 0.093138 | 0.093138 | 0.0 | 4.65 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.05 Other | | 0.187 | | | 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: 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 = 216 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 : 1919371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919371 -1583.0749 -1583.0749 4052.797 -665.93772 5.0193276 12819.309 -1583.0749 0 1919400 -1583.1502 -1583.1502 137.53134 71.918243 -201.86608 542.54185 -1583.1502 0 1919500 -1583.1574 -1583.1574 -84.172384 -146.19339 -56.112274 -50.211486 -1583.1574 0 1919600 -1583.1575 -1583.1575 0.39876977 -5.5143085 -0.8960607 7.6066785 -1583.1575 0 1919700 -1583.1575 -1583.1575 -5.4459479 6.9296173 -19.877807 -3.3896541 -1583.1575 0 1919800 -1583.1575 -1583.1575 -0.86534158 3.0115872 -1.0477669 -4.559845 -1583.1575 0 1919900 -1583.1575 -1583.1575 -0.17417028 -0.26984175 0.02884806 -0.28151715 -1583.1575 0 1920000 -1583.1575 -1583.1575 -0.17921488 -0.36355315 0.049294372 -0.22338587 -1583.1575 0 1920100 -1583.1575 -1583.1575 0.03302336 -0.25838584 0.31804894 0.039406986 -1583.1575 0 1920200 -1583.1575 -1583.1575 0.007452712 0.034448488 -0.048497532 0.036407181 -1583.1575 0 1920300 -1583.1575 -1583.1575 -0.016643581 -0.0095352625 0.035516217 -0.075911698 -1583.1575 0 1920400 -1583.1575 -1583.1575 -0.017983948 -0.057301433 -0.024547342 0.027896932 -1583.1575 0 1920500 -1583.1575 -1583.1575 -0.0049951979 -0.0009181435 -0.0021563793 -0.011911071 -1583.1575 0 1920600 -1583.1575 -1583.1575 -0.0036227961 0.0049956617 -0.0012926088 -0.014571441 -1583.1575 0 1920656 -1583.1575 -1583.1575 -0.00068080332 0.0012716532 0.0029125995 -0.0062266627 -1583.1575 0 Loop time of 2.39457 on 1 procs for 1285 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 = -1583.07493268 -1583.15751051 -1583.15751051 Force two-norm initial, final = 15.3359 1.26889e-05 Force max component initial, final = 14.7848 7.18133e-06 Final line search alpha, max atom move = 1 7.18133e-06 Iterations, force evaluations = 1285 2570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.803 | 1.803 | 1.803 | 0.0 | 75.30 Neigh | 0.26213 | 0.26213 | 0.26213 | 0.0 | 10.95 Comm | 0.1149 | 0.1149 | 0.1149 | 0.0 | 4.80 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.01 Modify | 0.0013144 | 0.0013144 | 0.0013144 | 0.0 | 0.05 Other | | 0.2129 | | | 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: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 243 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 : 1920656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920656 -1582.4385 -1582.4385 3327.917 -734.5554 19.895606 10698.411 -1582.4385 0 1920700 -1582.4934 -1582.4934 -128.31689 204.84505 76.070151 -665.86587 -1582.4934 0 1920800 -1582.4964 -1582.4964 -11.621352 -28.004241 14.425243 -21.285059 -1582.4964 0 1920900 -1582.4967 -1582.4967 -17.127609 -20.903678 -7.3387988 -23.14035 -1582.4967 0 1921000 -1582.4967 -1582.4967 -0.7717024 0.98324573 0.88630614 -4.1846591 -1582.4967 0 1921100 -1582.4967 -1582.4967 0.25190335 1.8592164 -0.55580552 -0.54770086 -1582.4967 0 1921200 -1582.4967 -1582.4967 5.9365477 5.8304874 7.6269162 4.3522395 -1582.4967 0 1921278 -1582.4967 -1582.4967 0.0080279601 -0.0015527436 0.013365339 0.012271285 -1582.4967 0 Loop time of 1.2777 on 1 procs for 622 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 = -1582.43851097 -1582.4967385 -1582.4967385 Force two-norm initial, final = 12.8075 2.13714e-05 Force max component initial, final = 12.3445 1.54272e-05 Final line search alpha, max atom move = 1 1.54272e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88296 | 0.88296 | 0.88296 | 0.0 | 69.11 Neigh | 0.26047 | 0.26047 | 0.26047 | 0.0 | 20.39 Comm | 0.0425 | 0.0425 | 0.0425 | 0.0 | 3.33 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.05 Other | | 0.09098 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1921278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921278 -1581.9271 -1581.9271 2647.2168 -722.28138 41.103502 8622.8283 -1581.9271 0 1921300 -1581.9613 -1581.9613 795.42307 146.22632 -420.2788 2660.3217 -1581.9613 0 1921400 -1581.9653 -1581.9653 5.1968418 5.9987038 -16.970483 26.562304 -1581.9653 0 1921500 -1581.9654 -1581.9654 -7.7304055 -3.3237978 -9.8627177 -10.004701 -1581.9654 0 1921600 -1581.9654 -1581.9654 4.6602255 7.6696164 6.3407162 -0.029655996 -1581.9654 0 1921700 -1581.9654 -1581.9654 -0.41417906 -1.0558405 -3.5622541 3.3755574 -1581.9654 0 1921800 -1581.9654 -1581.9654 1.2339872 0.42766712 1.9779898 1.2963048 -1581.9654 0 1921900 -1581.9654 -1581.9654 -0.089282664 -0.34788128 -0.05817226 0.13820555 -1581.9654 0 1921923 -1581.9654 -1581.9654 -0.062506257 -0.036181879 -0.22788254 0.076545646 -1581.9654 0 Loop time of 2.24985 on 1 procs for 645 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 = -1581.92711164 -1581.96543903 -1581.96543903 Force two-norm initial, final = 10.3324 0.000311045 Force max component initial, final = 9.95347 0.000263124 Final line search alpha, max atom move = 1 0.000263124 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4404 | 1.4404 | 1.4404 | 0.0 | 64.02 Neigh | 0.50771 | 0.50771 | 0.50771 | 0.0 | 22.57 Comm | 0.14609 | 0.14609 | 0.14609 | 0.0 | 6.49 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.03 Other | | 0.1547 | | | 6.87 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: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 250 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 : 1921923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921923 -1581.5336 -1581.5336 2081.6431 -515.63085 92.229846 6668.3302 -1581.5336 0 1922000 -1581.5566 -1581.5566 -0.078280915 -15.955871 -20.385685 36.106713 -1581.5566 0 1922100 -1581.5568 -1581.5568 41.023992 89.579476 82.803161 -49.310661 -1581.5568 0 1922200 -1581.5568 -1581.5568 8.1682761 7.0492879 -2.3937087 19.849249 -1581.5568 0 1922300 -1581.5568 -1581.5568 -1.8980759 -2.595075 -1.0484522 -2.0507004 -1581.5568 0 1922400 -1581.5568 -1581.5568 0.035442766 -0.16315359 0.32369855 -0.054216663 -1581.5568 0 1922500 -1581.5568 -1581.5568 0.021334586 0.0059271917 0.019499958 0.038576609 -1581.5568 0 1922600 -1581.5568 -1581.5568 0.00076975303 -0.0019244758 0.0028416602 0.0013920747 -1581.5568 0 1922700 -1581.5568 -1581.5568 -1.2282913e-06 -1.6644853e-05 -2.6274052e-05 3.9234031e-05 -1581.5568 0 1922800 -1581.5568 -1581.5568 6.9529337e-09 -1.4913381e-08 -1.824393e-09 3.7596575e-08 -1581.5568 0 Loop time of 1.96344 on 1 procs for 877 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 = -1581.53364301 -1581.55680553 -1581.55680553 Force two-norm initial, final = 7.98429 1.43125e-10 Force max component initial, final = 7.69986 4.34128e-11 Final line search alpha, max atom move = 1 4.34128e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3994 | 1.3994 | 1.3994 | 0.0 | 71.27 Neigh | 0.3434 | 0.3434 | 0.3434 | 0.0 | 17.49 Comm | 0.068962 | 0.068962 | 0.068962 | 0.0 | 3.51 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.05 Other | | 0.1506 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 1922800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922800 -1581.2525 -1581.2525 1427.819 -424.6697 10.187836 4697.9388 -1581.2525 0 1922900 -1581.2643 -1581.2643 44.867456 86.172259 -26.347566 74.777674 -1581.2643 0 1923000 -1581.2643 -1581.2643 -0.89575113 -0.88779316 -0.9194234 -0.88003684 -1581.2643 0 1923100 -1581.2643 -1581.2643 -2.464002 1.7724146 -5.4894189 -3.6750016 -1581.2643 0 1923200 -1581.2643 -1581.2643 0.032844406 0.15016468 -0.066586811 0.014955353 -1581.2643 0 1923274 -1581.2643 -1581.2643 0.2009573 0.14868549 0.26982521 0.1843612 -1581.2643 0 Loop time of 0.808585 on 1 procs for 474 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.25247372 -1581.2643132 -1581.2643132 Force two-norm initial, final = 5.6329 0.00041732 Force max component initial, final = 5.42608 0.000311698 Final line search alpha, max atom move = 1 0.000311698 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58211 | 0.58211 | 0.58211 | 0.0 | 71.99 Neigh | 0.12546 | 0.12546 | 0.12546 | 0.0 | 15.52 Comm | 0.031369 | 0.031369 | 0.031369 | 0.0 | 3.88 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.06 Other | | 0.06907 | | | 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: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 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 : 1923274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923274 -1581.0802 -1581.0802 835.55807 -300.5733 -33.111661 2840.3592 -1581.0802 0 1923300 -1581.0842 -1581.0842 -3.2026906 111.39031 -74.36333 -46.635048 -1581.0842 0 1923400 -1581.0846 -1581.0846 56.827948 -8.3432672 93.445685 85.381427 -1581.0846 0 1923500 -1581.0846 -1581.0846 14.973998 -19.375073 36.836973 27.460094 -1581.0846 0 1923600 -1581.0846 -1581.0846 1.1240691 -1.0052567 2.7325773 1.6448868 -1581.0846 0 1923700 -1581.0846 -1581.0846 -0.93936297 0.01235821 -0.69539295 -2.1350542 -1581.0846 0 1923800 -1581.0846 -1581.0846 1.082642 0.81596335 0.90952004 1.5224427 -1581.0846 0 1923900 -1581.0846 -1581.0846 0.026190908 0.023123953 0.022064784 0.033383987 -1581.0846 0 1924000 -1581.0846 -1581.0846 4.6403418e-05 -7.3554332e-06 9.2881051e-05 5.3684638e-05 -1581.0846 0 1924076 -1581.0846 -1581.0846 -3.4728087e-08 -7.7124715e-08 -3.1287337e-08 4.2277929e-09 -1581.0846 0 Loop time of 1.72934 on 1 procs for 802 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 = -1581.08018885 -1581.08464447 -1581.08464447 Force two-norm initial, final = 3.41253 2.0317e-10 Force max component initial, final = 3.2812 8.91056e-11 Final line search alpha, max atom move = 1 8.91056e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3012 | 1.3012 | 1.3012 | 0.0 | 75.25 Neigh | 0.24517 | 0.24517 | 0.24517 | 0.0 | 14.18 Comm | 0.054368 | 0.054368 | 0.054368 | 0.0 | 3.14 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.05 Other | | 0.1275 | | | 7.37 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: 59379 ave 59379 max 59379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59379 Ave neighs/atom = 511.888 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 : 1924076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924076 -1581.0137 -1581.0137 367.92859 -24.57622 -17.42183 1145.7838 -1581.0137 0 1924100 -1581.0144 -1581.0144 167.34287 126.98298 220.15088 154.89476 -1581.0144 0 1924200 -1581.0144 -1581.0144 3.8237024 7.6728433 1.227547 2.5707169 -1581.0144 0 1924300 -1581.0144 -1581.0144 0.69901309 -0.20457462 -1.4429873 3.7446011 -1581.0144 0 1924400 -1581.0144 -1581.0144 0.10808941 -0.54735541 0.7397663 0.13185734 -1581.0144 0 1924500 -1581.0144 -1581.0144 0.2212245 0.16212978 0.3029519 0.19859181 -1581.0144 0 1924600 -1581.0144 -1581.0144 0.00067775271 -0.0013315858 -0.00061511332 0.0039799573 -1581.0144 0 1924700 -1581.0144 -1581.0144 1.4842146e-05 9.7959865e-06 2.1404876e-05 1.3325577e-05 -1581.0144 0 1924800 -1581.0144 -1581.0144 -4.4044863e-07 8.5136732e-08 -1.0968417e-06 -3.0964087e-07 -1581.0144 0 1924900 -1581.0144 -1581.0144 -8.9039054e-09 2.490287e-07 -9.5620368e-08 -1.8012004e-07 -1581.0144 0 1924938 -1581.0144 -1581.0144 -1.584362e-07 -4.4023228e-07 1.6909772e-07 -2.0417404e-07 -1581.0144 0 Loop time of 1.60343 on 1 procs for 862 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 = -1581.01373202 -1581.01444127 -1581.01444127 Force two-norm initial, final = 1.36719 6.01834e-10 Force max component initial, final = 1.32376 5.08639e-10 Final line search alpha, max atom move = 1 5.08639e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.216 | 1.216 | 1.216 | 0.0 | 75.84 Neigh | 0.16443 | 0.16443 | 0.16443 | 0.0 | 10.26 Comm | 0.066907 | 0.066907 | 0.066907 | 0.0 | 4.17 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.06 Other | | 0.1549 | | | 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: 59360 ave 59360 max 59360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59360 Ave neighs/atom = 511.724 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1924938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924938 -1581.0519 -1581.0519 -181.77098 49.74292 -2.6013643 -592.45448 -1581.0519 0 1925000 -1581.0521 -1581.0521 10.889446 23.899072 18.903782 -10.134514 -1581.0521 0 1925100 -1581.0521 -1581.0521 -0.20047738 1.1194579 -0.63452306 -1.086367 -1581.0521 0 1925200 -1581.0521 -1581.0521 -0.26913778 -0.32225114 -0.04497905 -0.44018314 -1581.0521 0 1925293 -1581.0521 -1581.0521 -0.22833626 -0.23040867 -0.28557181 -0.16902828 -1581.0521 0 Loop time of 0.608191 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.05192136 -1581.05211669 -1581.05211669 Force two-norm initial, final = 0.709439 0.000468993 Force max component initial, final = 0.684516 0.000329939 Final line search alpha, max atom move = 1 0.000329939 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43847 | 0.43847 | 0.43847 | 0.0 | 72.09 Neigh | 0.09235 | 0.09235 | 0.09235 | 0.0 | 15.18 Comm | 0.023883 | 0.023883 | 0.023883 | 0.0 | 3.93 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.06 Other | | 0.05308 | | | 8.73 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: 59392 ave 59392 max 59392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59392 Ave neighs/atom = 512 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 : 1925293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925293 -1581.1947 -1581.1947 -685.19489 184.38834 -14.954515 -2225.0185 -1581.1947 0 1925300 -1581.1966 -1581.1966 30.78858 72.033832 -106.03293 126.36484 -1581.1966 0 1925400 -1581.1975 -1581.1975 7.4656405 13.106674 18.528515 -9.2382673 -1581.1975 0 1925500 -1581.1975 -1581.1975 -0.86032888 -1.0006995 -1.442712 -0.13757516 -1581.1975 0 1925600 -1581.1975 -1581.1975 -0.16368461 -0.086296913 -0.086475319 -0.3182816 -1581.1975 0 1925700 -1581.1975 -1581.1975 0.68005922 0.70373758 0.56832182 0.76811825 -1581.1975 0 1925715 -1581.1975 -1581.1975 -0.18559095 -0.18334584 -0.18595899 -0.18746803 -1581.1975 0 Loop time of 0.760785 on 1 procs for 422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.1946529 -1581.19754161 -1581.19754161 Force two-norm initial, final = 2.66766 0.000473855 Force max component initial, final = 2.5707 0.000216593 Final line search alpha, max atom move = 1 0.000216593 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53957 | 0.53957 | 0.53957 | 0.0 | 70.92 Neigh | 0.12346 | 0.12346 | 0.12346 | 0.0 | 16.23 Comm | 0.030281 | 0.030281 | 0.030281 | 0.0 | 3.98 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.06 Other | | 0.0669 | | | 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: 59406 ave 59406 max 59406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59406 Ave neighs/atom = 512.121 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 : 1925715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925715 -1581.4456 -1581.4456 -1217.7144 318.34165 -40.920253 -3930.5645 -1581.4456 0 1925800 -1581.4544 -1581.4544 100.0689 132.29344 -20.12573 188.03899 -1581.4544 0 1925900 -1581.4545 -1581.4545 -4.5701491 -5.3980563 0.45214116 -8.7645323 -1581.4545 0 1926000 -1581.4545 -1581.4545 1.5295926 2.272927 1.5704157 0.74543501 -1581.4545 0 1926100 -1581.4545 -1581.4545 -0.091745716 -0.42272908 0.035813546 0.11167838 -1581.4545 0 1926200 -1581.4545 -1581.4545 -0.047938994 0.08645235 -0.096198109 -0.13407122 -1581.4545 0 1926300 -1581.4545 -1581.4545 -0.029797277 -0.036403054 -0.01740534 -0.035583436 -1581.4545 0 1926400 -1581.4545 -1581.4545 -0.057949179 -0.045943151 -0.057329895 -0.070574491 -1581.4545 0 1926500 -1581.4545 -1581.4545 -0.0091312924 0.020786509 -0.012983798 -0.035196588 -1581.4545 0 1926600 -1581.4545 -1581.4545 -6.8422874e-05 -0.00033820099 4.3287723e-05 8.9644641e-05 -1581.4545 0 1926700 -1581.4545 -1581.4545 -0.00017996422 -0.00015274021 -0.00011613287 -0.00027101956 -1581.4545 0 1926800 -1581.4545 -1581.4545 -1.2728885e-07 -4.0067512e-07 1.4922054e-07 -1.3041198e-07 -1581.4545 0 1926884 -1581.4545 -1581.4545 -1.1986158e-07 -4.6571676e-08 -1.3025969e-07 -1.8275338e-07 -1581.4545 0 Loop time of 2.31433 on 1 procs for 1169 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 = -1581.44562776 -1581.45453678 -1581.45453678 Force two-norm initial, final = 4.70542 2.74187e-10 Force max component initial, final = 4.5408 2.11125e-10 Final line search alpha, max atom move = 1 2.11125e-10 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7463 | 1.7463 | 1.7463 | 0.0 | 75.46 Neigh | 0.18098 | 0.18098 | 0.18098 | 0.0 | 7.82 Comm | 0.10045 | 0.10045 | 0.10045 | 0.0 | 4.34 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Modify | 0.0012512 | 0.0012512 | 0.0012512 | 0.0 | 0.05 Other | | 0.2851 | | | 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: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 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 : 1926884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926884 -1581.8083 -1581.8083 -1692.0223 468.39721 -52.958314 -5491.5059 -1581.8083 0 1926900 -1581.8233 -1581.8233 -486.18497 -1453.3354 138.47738 -143.69685 -1581.8233 0 1927000 -1581.8262 -1581.8262 -33.609544 64.856489 26.414625 -192.09975 -1581.8262 0 1927100 -1581.8263 -1581.8263 -14.361514 -24.607558 -16.294812 -2.1821722 -1581.8263 0 1927200 -1581.8263 -1581.8263 6.2935065 -0.16984754 16.965191 2.0851763 -1581.8263 0 1927300 -1581.8263 -1581.8263 1.5760477 0.6044303 0.83876083 3.2849519 -1581.8263 0 1927400 -1581.8263 -1581.8263 -0.13127333 0.32628819 -0.55608744 -0.16402073 -1581.8263 0 1927500 -1581.8263 -1581.8263 0.013693313 -0.024235647 0.067182535 -0.0018669491 -1581.8263 0 1927600 -1581.8263 -1581.8263 -0.0022130123 -0.0037030956 0.004498794 -0.0074347353 -1581.8263 0 1927700 -1581.8263 -1581.8263 -3.1405145e-06 1.1852424e-05 1.2772058e-05 -3.4046026e-05 -1581.8263 0 1927800 -1581.8263 -1581.8263 -7.1801068e-09 -1.9032104e-07 -2.7913331e-08 1.9669405e-07 -1581.8263 0 1927812 -1581.8263 -1581.8263 -7.2801408e-08 -3.6333037e-08 -9.6753413e-08 -8.5317773e-08 -1581.8263 0 Loop time of 1.76294 on 1 procs for 928 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 = -1581.80828007 -1581.8263082 -1581.8263082 Force two-norm initial, final = 6.5813 1.60048e-10 Force max component initial, final = 6.34302 1.11733e-10 Final line search alpha, max atom move = 1 1.11733e-10 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2172 | 1.2172 | 1.2172 | 0.0 | 69.04 Neigh | 0.32341 | 0.32341 | 0.32341 | 0.0 | 18.34 Comm | 0.06451 | 0.06451 | 0.06451 | 0.0 | 3.66 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.01 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.05 Other | | 0.1566 | | | 8.88 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 238 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 : 1927812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927812 -1582.288 -1582.288 -2202.4532 545.32049 -26.483334 -7126.1966 -1582.288 0 1927900 -1582.3183 -1582.3183 439.03152 213.27277 727.20406 376.61774 -1582.3183 0 1928000 -1582.3187 -1582.3187 7.2466295 8.8613874 -7.4565222 20.335023 -1582.3187 0 1928100 -1582.3187 -1582.3187 -3.3842663 11.564968 -15.093329 -6.6244383 -1582.3187 0 1928200 -1582.3187 -1582.3187 0.85428836 0.32512774 1.1629569 1.0747805 -1582.3187 0 1928300 -1582.3187 -1582.3187 -0.02850101 0.023675438 -0.00032083289 -0.10885764 -1582.3187 0 1928370 -1582.3187 -1582.3187 -0.12058379 -0.29736726 -0.072183658 0.0077995538 -1582.3187 0 Loop time of 1.05845 on 1 procs for 558 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1582.28801662 -1582.31870004 -1582.31870004 Force two-norm initial, final = 8.53201 0.000353552 Force max component initial, final = 8.22923 0.000343281 Final line search alpha, max atom move = 1 0.000343281 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70959 | 0.70959 | 0.70959 | 0.0 | 67.04 Neigh | 0.21642 | 0.21642 | 0.21642 | 0.0 | 20.45 Comm | 0.042669 | 0.042669 | 0.042669 | 0.0 | 4.03 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.06 Other | | 0.08903 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 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 : 1928370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928370 -1582.8913 -1582.8913 -2739.1869 552.11919 -47.65663 -8722.0232 -1582.8913 0 1928400 -1582.9345 -1582.9345 -1174.4823 -904.72659 -416.62345 -2202.0969 -1582.9345 0 1928500 -1582.9381 -1582.9381 18.954676 -96.70007 165.63187 -12.067766 -1582.9381 0 1928600 -1582.9382 -1582.9382 4.6727329 -30.285584 30.79388 13.509902 -1582.9382 0 1928700 -1582.9382 -1582.9382 -0.46448437 -5.6892247 0.52853019 3.7672414 -1582.9382 0 1928800 -1582.9382 -1582.9382 1.0425882 0.85212176 1.5379537 0.73768908 -1582.9382 0 1928900 -1582.9382 -1582.9382 -0.30893395 1.290793 -1.3612387 -0.85635615 -1582.9382 0 1929000 -1582.9382 -1582.9382 -0.010418448 -0.029184917 0.021244114 -0.023314541 -1582.9382 0 1929100 -1582.9382 -1582.9382 -0.0014038203 -0.0027248565 -1.3613609e-05 -0.0014729908 -1582.9382 0 1929200 -1582.9382 -1582.9382 -5.1520731e-08 8.3957582e-07 -7.135537e-07 -2.8058431e-07 -1582.9382 0 1929300 -1582.9382 -1582.9382 -9.906636e-08 -2.011779e-07 -5.0352544e-08 -4.5668642e-08 -1582.9382 0 1929339 -1582.9382 -1582.9382 1.3682797e-08 1.7104622e-09 3.1567944e-08 7.7699844e-09 -1582.9382 0 Loop time of 1.75434 on 1 procs for 969 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 = -1582.89131662 -1582.93820838 -1582.93820838 Force two-norm initial, final = 10.4345 4.05514e-11 Force max component initial, final = 10.069 3.64309e-11 Final line search alpha, max atom move = 1 3.64309e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3021 | 1.3021 | 1.3021 | 0.0 | 74.22 Neigh | 0.23391 | 0.23391 | 0.23391 | 0.0 | 13.33 Comm | 0.062009 | 0.062009 | 0.062009 | 0.0 | 3.53 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.06 Other | | 0.1551 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 200 Dangerous builds = 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 : 1929339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929339 -1583.6253 -1583.6253 -3223.4733 578.49822 3.4697808 -10252.388 -1583.6253 0 1929400 -1583.6902 -1583.6902 -121.78498 -203.85044 -231.91204 70.407521 -1583.6902 0 1929500 -1583.6917 -1583.6917 0.87612269 -5.3250208 7.2089639 0.74442502 -1583.6917 0 1929600 -1583.6918 -1583.6918 -6.9638726 -9.6556119 4.7695907 -16.005597 -1583.6918 0 1929700 -1583.6918 -1583.6918 7.2182336 11.052133 3.5072966 7.095271 -1583.6918 0 1929800 -1583.6918 -1583.6918 -0.094332754 -0.32698309 0.37715968 -0.33317485 -1583.6918 0 1929900 -1583.6918 -1583.6918 -0.0040651069 0.0063532151 -0.0094715559 -0.0090769801 -1583.6918 0 1930000 -1583.6918 -1583.6918 -0.0026342863 -0.0016837684 -0.003391921 -0.0028271695 -1583.6918 0 1930100 -1583.6918 -1583.6918 -4.1014251e-06 -1.1322065e-05 -0.00011586221 0.00011488 -1583.6918 0 1930180 -1583.6918 -1583.6918 -1.9606855e-08 2.5059934e-09 2.9428171e-07 -3.5560826e-07 -1583.6918 0 Loop time of 1.49925 on 1 procs for 841 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 = -1583.6253436 -1583.69179907 -1583.69179907 Force two-norm initial, final = 12.2642 5.3926e-10 Force max component initial, final = 11.8313 4.10372e-10 Final line search alpha, max atom move = 1 4.10372e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1067 | 1.1067 | 1.1067 | 0.0 | 73.81 Neigh | 0.20312 | 0.20312 | 0.20312 | 0.0 | 13.55 Comm | 0.057462 | 0.057462 | 0.057462 | 0.0 | 3.83 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.06 Other | | 0.1309 | | | 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 1930180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930180 -1584.4966 -1584.4966 -3750.0184 482.57059 8.6681056 -11741.294 -1584.4966 0 1930200 -1584.5717 -1584.5717 356.22916 647.8458 -340.84579 761.68748 -1584.5717 0 1930300 -1584.5847 -1584.5847 -144.06627 -144.76731 -212.5143 -74.917189 -1584.5847 0 1930400 -1584.5857 -1584.5857 8.12347 7.4155451 -5.0354725 21.990337 -1584.5857 0 1930500 -1584.5857 -1584.5857 -7.4305218 -29.836154 8.3537826 -0.80919377 -1584.5857 0 1930600 -1584.5857 -1584.5857 -0.16955625 -0.034992908 -0.13845863 -0.33521722 -1584.5857 0 1930688 -1584.5857 -1584.5857 -0.0019461704 0.025629867 -0.028397959 -0.003070419 -1584.5857 0 Loop time of 1.52786 on 1 procs for 508 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 = -1584.49657868 -1584.58571041 -1584.58571041 Force two-norm initial, final = 14.0395 4.74293e-05 Force max component initial, final = 13.5434 3.2742e-05 Final line search alpha, max atom move = 1 3.2742e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90379 | 0.90379 | 0.90379 | 0.0 | 59.15 Neigh | 0.4861 | 0.4861 | 0.4861 | 0.0 | 31.82 Comm | 0.056659 | 0.056659 | 0.056659 | 0.0 | 3.71 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.03 Other | | 0.08065 | | | 5.28 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: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 218 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 : 1930688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930688 -1585.5076 -1585.5076 -4312.9807 252.99563 45.869888 -13237.808 -1585.5076 0 1930700 -1585.5983 -1585.5983 596.0427 120.89061 834.85237 832.38511 -1585.5983 0 1930800 -1585.6215 -1585.6215 -276.51442 -444.293 -454.61479 69.364536 -1585.6215 0 1930900 -1585.6221 -1585.6221 25.046585 12.974792 42.521768 19.643195 -1585.6221 0 1931000 -1585.6222 -1585.6222 -1.8738064 -0.56290606 -0.77366299 -4.2848502 -1585.6222 0 1931100 -1585.6222 -1585.6222 -6.5494383 -9.6152622 -9.9892367 -0.043816178 -1585.6222 0 1931200 -1585.6222 -1585.6222 1.9916577 1.596074 2.4238155 1.9550836 -1585.6222 0 1931300 -1585.6222 -1585.6222 0.017540305 0.33295188 0.025586026 -0.30591699 -1585.6222 0 1931400 -1585.6222 -1585.6222 0.23188679 0.16714967 0.25574592 0.27276479 -1585.6222 0 1931500 -1585.6222 -1585.6222 -0.00035369509 0.0043201418 0.0084317615 -0.013812989 -1585.6222 0 1931600 -1585.6222 -1585.6222 -0.023006762 -0.013032146 0.016699554 -0.072687692 -1585.6222 0 1931700 -1585.6222 -1585.6222 0.03578959 0.029918296 0.042845246 0.034605228 -1585.6222 0 1931800 -1585.6222 -1585.6222 6.0987629e-05 4.6413187e-05 0.00088399407 -0.00074744437 -1585.6222 0 1931900 -1585.6222 -1585.6222 -1.3036842e-07 -2.7332954e-07 -1.2651655e-07 8.7408494e-09 -1585.6222 0 1931910 -1585.6222 -1585.6222 -1.3612424e-07 -8.8123322e-08 2.9862081e-07 -6.1887019e-07 -1585.6222 0 Loop time of 2.52728 on 1 procs for 1222 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 = -1585.507642 -1585.62215984 -1585.62215984 Force two-norm initial, final = 15.8154 9.84467e-10 Force max component initial, final = 15.2619 7.13514e-10 Final line search alpha, max atom move = 1 7.13514e-10 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8651 | 1.8651 | 1.8651 | 0.0 | 73.80 Neigh | 0.2943 | 0.2943 | 0.2943 | 0.0 | 11.64 Comm | 0.080376 | 0.080376 | 0.080376 | 0.0 | 3.18 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.01 Modify | 0.0012703 | 0.0012703 | 0.0012703 | 0.0 | 0.05 Other | | 0.286 | | | 11.31 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: 59502 ave 59502 max 59502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59502 Ave neighs/atom = 512.948 Neighbor list builds = 230 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1931910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931910 -1586.6552 -1586.6552 -4739.601 -50.734904 128.50336 -14296.571 -1586.6552 0 1932000 -1586.7924 -1586.7924 94.059876 -136.13908 -326.63463 744.95334 -1586.7924 0 1932100 -1586.7936 -1586.7936 11.138888 -36.196618 -23.834592 93.447874 -1586.7936 0 1932200 -1586.7936 -1586.7936 23.545006 0.54388701 36.660023 33.431108 -1586.7936 0 1932300 -1586.7936 -1586.7936 4.0831209 5.4332056 7.6275889 -0.8114317 -1586.7936 0 1932400 -1586.7936 -1586.7936 2.4594375 2.0046156 2.9041835 2.4695135 -1586.7936 0 1932500 -1586.7936 -1586.7936 0.51425655 0.53144643 0.93318472 0.078138494 -1586.7936 0 1932585 -1586.7936 -1586.7936 -0.045594616 -0.045632074 0.20701081 -0.29816259 -1586.7936 0 Loop time of 1.61069 on 1 procs for 675 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 = -1586.65517529 -1586.79361614 -1586.79361614 Force two-norm initial, final = 17.0944 0.000434594 Force max component initial, final = 16.4732 0.000343571 Final line search alpha, max atom move = 1 0.000343571 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0289 | 1.0289 | 1.0289 | 0.0 | 63.88 Neigh | 0.36072 | 0.36072 | 0.36072 | 0.0 | 22.40 Comm | 0.070558 | 0.070558 | 0.070558 | 0.0 | 4.38 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.05 Other | | 0.1495 | | | 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 242 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 : 1932585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932585 -1587.9163 -1587.9163 -5078.8165 -478.56154 302.22841 -15060.116 -1587.9163 0 1932600 -1588.0445 -1588.0445 -3610.8328 1832.3055 -8244.0651 -4420.7387 -1588.0445 0 1932700 -1588.072 -1588.072 64.624326 25.75047 64.43694 103.68557 -1588.072 0 1932800 -1588.0737 -1588.0737 54.746591 60.041575 17.025262 87.172937 -1588.0737 0 1932900 -1588.0737 -1588.0737 1.6794666 1.7997098 1.7161859 1.5225042 -1588.0737 0 1933000 -1588.0737 -1588.0737 -1.2475583 -1.7938317 -1.7486269 -0.20021632 -1588.0737 0 1933100 -1588.0737 -1588.0737 -1.5557843 4.1676895 -5.0240684 -3.810974 -1588.0737 0 1933200 -1588.0737 -1588.0737 0.10743812 -0.17603269 0.68553604 -0.18718899 -1588.0737 0 1933294 -1588.0737 -1588.0737 -0.060448437 -0.082388713 -0.16606357 0.067106975 -1588.0737 0 Loop time of 1.68342 on 1 procs for 709 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 = -1587.91630674 -1588.0737363 -1588.0737363 Force two-norm initial, final = 18.0287 0.000229212 Force max component initial, final = 17.3425 0.00019112 Final line search alpha, max atom move = 1 0.00019112 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1071 | 1.1071 | 1.1071 | 0.0 | 65.76 Neigh | 0.36178 | 0.36178 | 0.36178 | 0.0 | 21.49 Comm | 0.067126 | 0.067126 | 0.067126 | 0.0 | 3.99 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.05 Other | | 0.1463 | | | 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: 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 = 282 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1933294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933294 -1589.2437 -1589.2437 -5252.9047 -1037.6155 551.58244 -15272.681 -1589.2437 0 1933300 -1589.3538 -1589.3538 299.2768 63.242385 740.97676 93.611267 -1589.3538 0 1933400 -1589.4075 -1589.4075 -14.399375 -84.915184 11.959821 29.757237 -1589.4075 0 1933500 -1589.4077 -1589.4077 -5.6810836 -7.8336075 -2.3625821 -6.8470612 -1589.4077 0 1933600 -1589.4077 -1589.4077 4.1971309 -1.110145 0.16174315 13.539795 -1589.4077 0 1933700 -1589.4077 -1589.4077 2.4914963 -3.5369985 13.792152 -2.7806643 -1589.4077 0 1933800 -1589.4077 -1589.4077 0.98217883 2.4235921 -0.061798229 0.58474267 -1589.4077 0 1933900 -1589.4078 -1589.4078 1.2474029 2.7723311 -0.60328482 1.5731624 -1589.4078 0 1934000 -1589.4078 -1589.4078 0.018726717 0.020514873 0.01855214 0.017113139 -1589.4078 0 1934030 -1589.4078 -1589.4078 -0.0007940877 -0.0044032818 0.0011354059 0.00088561282 -1589.4078 0 Loop time of 1.84394 on 1 procs for 736 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 = -1589.24371617 -1589.4077504 -1589.4077504 Force two-norm initial, final = 18.3258 1.43268e-05 Force max component initial, final = 17.5761 5.06363e-06 Final line search alpha, max atom move = 1 5.06363e-06 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1446 | 1.1446 | 1.1446 | 0.0 | 62.08 Neigh | 0.45771 | 0.45771 | 0.45771 | 0.0 | 24.82 Comm | 0.072972 | 0.072972 | 0.072972 | 0.0 | 3.96 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.05 Other | | 0.1674 | | | 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: 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 = 329 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1934030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934030 -1590.5483 -1590.5483 -5014.0508 -1748.523 1016.4956 -14310.125 -1590.5483 0 1934100 -1590.693 -1590.693 -217.76443 69.737487 -48.463748 -674.56701 -1590.693 0 1934200 -1590.6961 -1590.6961 43.636799 54.880144 -22.335688 98.36594 -1590.6961 0 1934300 -1590.6962 -1590.6962 -8.2880069 -39.453859 13.734143 0.85569574 -1590.6962 0 1934400 -1590.6962 -1590.6962 -5.6070056 -7.4545054 -4.7710187 -4.5954927 -1590.6962 0 1934500 -1590.6962 -1590.6962 -0.2423095 -0.14086118 -0.18636406 -0.39970325 -1590.6962 0 1934600 -1590.6962 -1590.6962 0.57097001 1.1843272 0.53277696 -0.0041941283 -1590.6962 0 1934619 -1590.6962 -1590.6962 -0.12284413 -0.13382687 0.03250438 -0.2672099 -1590.6962 0 Loop time of 1.46471 on 1 procs for 589 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 = -1590.5482773 -1590.69621548 -1590.69621548 Force two-norm initial, final = 17.3029 0.000354042 Force max component initial, final = 16.4581 0.000307354 Final line search alpha, max atom move = 1 0.000307354 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0165 | 1.0165 | 1.0165 | 0.0 | 69.40 Neigh | 0.27361 | 0.27361 | 0.27361 | 0.0 | 18.68 Comm | 0.053416 | 0.053416 | 0.053416 | 0.0 | 3.65 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.05 Other | | 0.1203 | | | 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: 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 = 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 : 1934619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934619 -1591.6939 -1591.6939 -4339.5931 -2557.2837 1661.7098 -12123.205 -1591.6939 0 1934700 -1591.7977 -1591.7977 102.24004 -22.951824 208.10512 121.56682 -1591.7977 0 1934800 -1591.8003 -1591.8003 -1.8023723 -2.612109 21.287094 -24.082102 -1591.8003 0 1934900 -1591.8004 -1591.8004 -5.5840021 -3.4874606 -3.1221814 -10.142364 -1591.8004 0 1935000 -1591.8004 -1591.8004 -2.0173688 -1.6564925 -2.6145132 -1.7811006 -1591.8004 0 1935100 -1591.8004 -1591.8004 -5.4784986 -8.619422 -0.11232636 -7.7037475 -1591.8004 0 1935200 -1591.8004 -1591.8004 -0.76354736 -0.28784531 -2.6273914 0.62459465 -1591.8004 0 1935300 -1591.8004 -1591.8004 0.30771781 0.1889862 0.28302529 0.45114193 -1591.8004 0 1935400 -1591.8004 -1591.8004 -0.007990877 -0.070246571 0.013800686 0.032473254 -1591.8004 0 1935500 -1591.8004 -1591.8004 0.0015253161 0.00019734278 0.0035553027 0.00082330291 -1591.8004 0 1935600 -1591.8004 -1591.8004 0.0003731615 0.0011770038 -0.0001057431 4.822381e-05 -1591.8004 0 1935700 -1591.8004 -1591.8004 -1.4802814e-06 -1.5791463e-06 -9.1360989e-07 -1.948088e-06 -1591.8004 0 1935800 -1591.8004 -1591.8004 2.8970184e-08 1.5411015e-07 -1.1793081e-07 5.073121e-08 -1591.8004 0 1935808 -1591.8004 -1591.8004 1.7437837e-08 1.2645496e-08 9.04877e-09 3.0619246e-08 -1591.8004 0 Loop time of 2.90135 on 1 procs for 1189 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 = -1591.69385038 -1591.80038088 -1591.80038088 Force two-norm initial, final = 14.954 8.11325e-11 Force max component initial, final = 13.9349 3.51993e-11 Final line search alpha, max atom move = 1 3.51993e-11 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.944 | 1.944 | 1.944 | 0.0 | 67.00 Neigh | 0.55916 | 0.55916 | 0.55916 | 0.0 | 19.27 Comm | 0.1274 | 0.1274 | 0.1274 | 0.0 | 4.39 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.01 Modify | 0.0013487 | 0.0013487 | 0.0013487 | 0.0 | 0.05 Other | | 0.2691 | | | 9.27 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: 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 = 244 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 : 1935808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935808 -1592.5174 -1592.5174 -3243.8841 -3429.0278 2360.5576 -8663.1821 -1592.5174 0 1935900 -1592.5693 -1592.5693 -75.993636 -245.9074 92.192382 -74.265893 -1592.5693 0 1936000 -1592.5698 -1592.5698 -13.750135 -53.993419 -29.98171 42.724722 -1592.5698 0 1936100 -1592.5699 -1592.5699 -54.111162 -46.676955 -46.219727 -69.436804 -1592.5699 0 1936200 -1592.5699 -1592.5699 -3.3015646 -0.48329351 -5.0826778 -4.3387226 -1592.5699 0 1936300 -1592.5699 -1592.5699 0.79578931 0.36639167 0.12319537 1.8977809 -1592.5699 0 1936400 -1592.5699 -1592.5699 1.1613995 1.3307909 0.53504466 1.6183631 -1592.5699 0 1936500 -1592.5699 -1592.5699 0.051020486 0.093949023 -0.0033735266 0.062485961 -1592.5699 0 1936600 -1592.5699 -1592.5699 -0.00012131142 -0.00026068815 -7.8370442e-06 -9.5409078e-05 -1592.5699 0 1936604 -1592.5699 -1592.5699 -7.2720829e-05 -4.2305913e-05 -2.005398e-05 -0.00015580259 -1592.5699 0 Loop time of 2.04522 on 1 procs for 796 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 = -1592.51735686 -1592.56985489 -1592.56985489 Force two-norm initial, final = 11.428 5.59911e-07 Force max component initial, final = 9.95322 1.79019e-07 Final line search alpha, max atom move = 1 1.79019e-07 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.455 | 1.455 | 1.455 | 0.0 | 71.14 Neigh | 0.3 | 0.3 | 0.3 | 0.0 | 14.67 Comm | 0.096137 | 0.096137 | 0.096137 | 0.0 | 4.70 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.04 Other | | 0.193 | | | 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: 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 = 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 : 1936604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936604 -1592.9005 -1592.9005 -1429.2741 -3703.3324 3217.5263 -3802.0161 -1592.9005 0 1936700 -1592.9113 -1592.9113 -372.71016 -516.50058 -349.18328 -252.44662 -1592.9113 0 1936800 -1592.9114 -1592.9114 7.2757366 23.338806 -7.9044037 6.3928071 -1592.9114 0 1936900 -1592.9114 -1592.9114 0.23289812 -2.105741 2.6551629 0.14927241 -1592.9114 0 1937000 -1592.9114 -1592.9114 0.47838203 0.5009427 0.51665283 0.41755056 -1592.9114 0 1937100 -1592.9114 -1592.9114 0.0048442435 0.012847394 -0.024080615 0.025765952 -1592.9114 0 1937155 -1592.9114 -1592.9114 -0.00067809908 -0.00047510135 -0.00088848571 -0.00067071017 -1592.9114 0 Loop time of 1.54893 on 1 procs for 551 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 = -1592.90045723 -1592.91136963 -1592.91136963 Force two-norm initial, final = 7.25162 1.39899e-06 Force max component initial, final = 4.36678 1.02007e-06 Final line search alpha, max atom move = 1 1.02007e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0671 | 1.0671 | 1.0671 | 0.0 | 68.89 Neigh | 0.2535 | 0.2535 | 0.2535 | 0.0 | 16.37 Comm | 0.076564 | 0.076564 | 0.076564 | 0.0 | 4.94 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.04 Other | | 0.151 | | | 9.75 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: 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 = 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 : 1937155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937155 -1592.8391 -1592.8391 301.51556 -3738.0381 3791.3996 851.18517 -1592.8391 0 1937200 -1592.8407 -1592.8407 -39.06005 -16.089969 -9.2398256 -91.850354 -1592.8407 0 1937300 -1592.8407 -1592.8407 -0.43109706 -4.0704061 1.6367224 1.1403925 -1592.8407 0 1937400 -1592.8407 -1592.8407 -0.55624864 -0.062376669 -1.2624936 -0.34387565 -1592.8407 0 1937500 -1592.8407 -1592.8407 0.091661912 0.1933269 0.13396024 -0.052301405 -1592.8407 0 1937600 -1592.8407 -1592.8407 0.017501925 -0.020269202 0.016347298 0.056427678 -1592.8407 0 1937700 -1592.8407 -1592.8407 3.4426854e-06 -0.00018614947 0.00012316314 7.3314389e-05 -1592.8407 0 1937800 -1592.8407 -1592.8407 -6.4012054e-08 -7.6343388e-07 -4.977755e-08 6.2117527e-07 -1592.8407 0 1937900 -1592.8407 -1592.8407 -3.3450198e-09 8.0096398e-07 -1.5752618e-07 -6.5347287e-07 -1592.8407 0 1937930 -1592.8407 -1592.8407 4.1142186e-08 2.2184663e-07 1.9604606e-08 -1.1802468e-07 -1592.8407 0 Loop time of 1.42181 on 1 procs for 775 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 = -1592.83909555 -1592.84070001 -1592.84070001 Force two-norm initial, final = 6.19918 3.25092e-10 Force max component initial, final = 4.35401 2.54841e-10 Final line search alpha, max atom move = 1 2.54841e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0936 | 1.0936 | 1.0936 | 0.0 | 76.92 Neigh | 0.13784 | 0.13784 | 0.13784 | 0.0 | 9.70 Comm | 0.051988 | 0.051988 | 0.051988 | 0.0 | 3.66 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.06 Other | | 0.1373 | | | 9.65 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: 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 = 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 : 1937930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937930 -1593.0502 -1593.0502 -893.26018 -159.72145 -114.83712 -2405.222 -1593.0502 0 1938000 -1593.0541 -1593.0541 -8.5075485 -43.645736 23.304974 -5.1818837 -1593.0541 0 1938100 -1593.0541 -1593.0541 3.1015095 -6.5095358 8.9747759 6.8392884 -1593.0541 0 1938200 -1593.0541 -1593.0541 0.015017604 1.4623087 -1.1236712 -0.29358462 -1593.0541 0 1938300 -1593.0541 -1593.0541 0.050522114 -0.1231431 -0.46854805 0.74325749 -1593.0541 0 1938400 -1593.0541 -1593.0541 0.40122755 0.15951115 0.76655629 0.2776152 -1593.0541 0 1938500 -1593.0541 -1593.0541 0.012049452 -0.09691603 0.12973115 0.0033332357 -1593.0541 0 1938600 -1593.0541 -1593.0541 0.01785987 0.069493077 -0.031928294 0.016014827 -1593.0541 0 1938700 -1593.0541 -1593.0541 -6.5611325e-06 2.5468217e-05 -1.8080666e-06 -4.3343548e-05 -1593.0541 0 1938761 -1593.0541 -1593.0541 6.2954956e-07 1.2445045e-05 -1.5350328e-05 4.7939321e-06 -1593.0541 0 Loop time of 1.72472 on 1 procs for 831 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 = -1593.05016146 -1593.05414279 -1593.05414279 Force two-norm initial, final = 2.89719 2.94054e-08 Force max component initial, final = 2.76221 1.76268e-08 Final line search alpha, max atom move = 1 1.76268e-08 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2757 | 1.2757 | 1.2757 | 0.0 | 73.97 Neigh | 0.21261 | 0.21261 | 0.21261 | 0.0 | 12.33 Comm | 0.080725 | 0.080725 | 0.080725 | 0.0 | 4.68 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.05 Other | | 0.1545 | | | 8.96 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 = 188 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 : 1938761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938761 -1592.7108 -1592.7108 1469.6907 -3605.1578 4116.692 3897.5379 -1592.7108 0 1938800 -1592.721 -1592.721 -433.50011 -352.34359 -155.58794 -792.56878 -1592.721 0 1938900 -1592.7216 -1592.7216 20.080309 36.013343 -31.799102 56.026686 -1592.7216 0 1939000 -1592.7217 -1592.7217 -0.14176851 -1.3910665 1.0020517 -0.036290755 -1592.7217 0 1939100 -1592.7217 -1592.7217 1.7994175 1.6624969 2.5319372 1.2038185 -1592.7217 0 1939200 -1592.7217 -1592.7217 -0.051192402 0.027140613 -0.023851446 -0.15686637 -1592.7217 0 1939300 -1592.7217 -1592.7217 -0.046692758 -0.081200155 -0.19693446 0.13805634 -1592.7217 0 1939400 -1592.7217 -1592.7217 -0.072762036 -0.10345819 -0.12914954 0.014321626 -1592.7217 0 1939500 -1592.7217 -1592.7217 0.019496793 0.019422993 0.02824685 0.010820537 -1592.7217 0 1939600 -1592.7217 -1592.7217 0.0066157658 0.043380971 -0.019877419 -0.0036562548 -1592.7217 0 1939700 -1592.7217 -1592.7217 0.00030565307 -0.00025095159 0.001026533 0.00014137778 -1592.7217 0 1939800 -1592.7217 -1592.7217 0.0001366123 0.00023856887 4.4154449e-05 0.00012711359 -1592.7217 0 1939897 -1592.7217 -1592.7217 -4.1516621e-08 -4.3575852e-08 -2.9038723e-08 -5.1935288e-08 -1592.7217 0 Loop time of 2.4529 on 1 procs for 1136 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 = -1592.71077612 -1592.72165169 -1592.72165169 Force two-norm initial, final = 7.83583 2.49326e-10 Force max component initial, final = 4.72731 7.70906e-11 Final line search alpha, max atom move = 1 7.70906e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9007 | 1.9007 | 1.9007 | 0.0 | 77.49 Neigh | 0.23443 | 0.23443 | 0.23443 | 0.0 | 9.56 Comm | 0.07969 | 0.07969 | 0.07969 | 0.0 | 3.25 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0014243 | 0.0014243 | 0.0014243 | 0.0 | 0.06 Other | | 0.2364 | | | 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: 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 = 168 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 : 1939897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939897 -1592.1955 -1592.1955 2382.0334 -2939.8136 3980.6464 6105.2675 -1592.1955 0 1939900 -1592.1984 -1592.1984 1557.7978 510.95738 644.55205 3517.884 -1592.1984 0 1940000 -1592.219 -1592.219 84.004079 -90.093619 218.54106 123.56479 -1592.219 0 1940100 -1592.2192 -1592.2192 -3.9067615 14.384366 -20.673539 -5.4311109 -1592.2192 0 1940200 -1592.2192 -1592.2192 4.167939 3.6535999 4.8997904 3.9504267 -1592.2192 0 1940300 -1592.2192 -1592.2192 -0.2203168 -0.04145236 -0.3301639 -0.28933414 -1592.2192 0 1940400 -1592.2192 -1592.2192 0.78472743 1.3243598 0.34549704 0.68432542 -1592.2192 0 1940500 -1592.2192 -1592.2192 0.29326096 0.21794917 0.24777337 0.41406034 -1592.2192 0 1940600 -1592.2192 -1592.2192 0.17859488 0.68022762 -1.3304628 1.1860198 -1592.2192 0 1940700 -1592.2192 -1592.2192 0.015810696 0.022886605 -0.019018622 0.043564105 -1592.2192 0 1940800 -1592.2192 -1592.2192 0.00025025128 0.0007778876 0.00021148997 -0.00023862371 -1592.2192 0 1940900 -1592.2192 -1592.2192 0.00045125576 7.9217581e-05 0.0014372667 -0.00016271696 -1592.2192 0 1941000 -1592.2192 -1592.2192 -6.5587794e-07 -2.5157154e-07 -1.3741469e-06 -3.4191536e-07 -1592.2192 0 1941015 -1592.2192 -1592.2192 -6.6355769e-09 -8.439827e-07 1.3491588e-06 -5.2508282e-07 -1592.2192 0 Loop time of 2.43491 on 1 procs for 1118 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 = -1592.19551472 -1592.21923418 -1592.21923418 Force two-norm initial, final = 9.26884 2.19921e-09 Force max component initial, final = 7.01174 1.54955e-09 Final line search alpha, max atom move = 1 1.54955e-09 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.83 | 1.83 | 1.83 | 0.0 | 75.16 Neigh | 0.25138 | 0.25138 | 0.25138 | 0.0 | 10.32 Comm | 0.099439 | 0.099439 | 0.099439 | 0.0 | 4.08 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.01 Modify | 0.0015008 | 0.0015008 | 0.0015008 | 0.0 | 0.06 Other | | 0.2522 | | | 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: 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 = 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 : 1941015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941015 -1591.6442 -1591.6442 2596.1284 -2502.9565 3535.8306 6755.5111 -1591.6442 0 1941100 -1591.672 -1591.672 -388.40371 -289.16132 -225.49498 -650.55484 -1591.672 0 1941200 -1591.6724 -1591.6724 -27.478761 -64.138794 -36.525933 18.228445 -1591.6724 0 1941300 -1591.6724 -1591.6724 -13.096741 -2.5924022 -19.514612 -17.18321 -1591.6724 0 1941400 -1591.6724 -1591.6724 1.7872973 1.7970449 -0.27310654 3.8379535 -1591.6724 0 1941500 -1591.6724 -1591.6724 -0.43056031 -0.11142321 -1.0007667 -0.17949102 -1591.6724 0 1941600 -1591.6724 -1591.6724 0.54321869 0.85177224 -0.081599857 0.85948367 -1591.6724 0 1941700 -1591.6724 -1591.6724 -0.0079479959 -0.063437441 0.24586187 -0.20626842 -1591.6724 0 1941800 -1591.6724 -1591.6724 0.0011376939 -0.01350534 -0.0020066496 0.018925071 -1591.6724 0 1941829 -1591.6724 -1591.6724 -0.00016078154 -0.00022185671 -0.00016570613 -9.4781766e-05 -1591.6724 0 Loop time of 1.76719 on 1 procs for 814 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 = -1591.64423818 -1591.67244493 -1591.67244493 Force two-norm initial, final = 9.50443 4.89099e-07 Force max component initial, final = 7.76017 2.54952e-07 Final line search alpha, max atom move = 1 2.54952e-07 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2724 | 1.2724 | 1.2724 | 0.0 | 72.00 Neigh | 0.24471 | 0.24471 | 0.24471 | 0.0 | 13.85 Comm | 0.067037 | 0.067037 | 0.067037 | 0.0 | 3.79 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.02 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.06 Other | | 0.1817 | | | 10.28 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: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 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 : 1941829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941829 -1591.1427 -1591.1427 2367.5503 -1982.4205 2869.4077 6215.6636 -1591.1427 0 1941900 -1591.1662 -1591.1662 -22.34257 59.679358 -192.18855 65.481477 -1591.1662 0 1942000 -1591.1665 -1591.1665 -15.34917 61.661541 -70.504511 -37.204539 -1591.1665 0 1942100 -1591.1665 -1591.1665 -20.660979 -45.942492 37.363617 -53.404061 -1591.1665 0 1942200 -1591.1665 -1591.1665 0.39357881 1.5378371 -0.84428892 0.4871882 -1591.1665 0 1942300 -1591.1665 -1591.1665 0.035071525 -0.19514109 0.20598201 0.094373646 -1591.1665 0 1942400 -1591.1665 -1591.1665 0.0009382968 0.0010836196 0.0009517055 0.00077956534 -1591.1665 0 1942500 -1591.1665 -1591.1665 2.8504883e-05 4.8459144e-05 5.4852346e-05 -1.7796843e-05 -1591.1665 0 1942600 -1591.1665 -1591.1665 5.2416283e-08 -6.1638994e-07 4.6975528e-10 7.7316903e-07 -1591.1665 0 1942700 -1591.1665 -1591.1665 4.3120583e-09 2.7480925e-09 -5.216216e-09 1.5404299e-08 -1591.1665 0 1942702 -1591.1665 -1591.1665 -5.4674738e-08 -3.0706087e-08 -2.1669369e-08 -1.1164876e-07 -1591.1665 0 Loop time of 1.9403 on 1 procs for 873 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 = -1591.14273951 -1591.16653937 -1591.16653937 Force two-norm initial, final = 8.46427 1.3635e-10 Force max component initial, final = 7.14173 1.28278e-10 Final line search alpha, max atom move = 1 1.28278e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4208 | 1.4208 | 1.4208 | 0.0 | 73.23 Neigh | 0.26423 | 0.26423 | 0.26423 | 0.0 | 13.62 Comm | 0.071224 | 0.071224 | 0.071224 | 0.0 | 3.67 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.06 Other | | 0.1827 | | | 9.41 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: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 Neighbor list builds = 194 Dangerous builds = 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 : 1942702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942702 -1590.7353 -1590.7353 1937.67 -1446.717 2178.1938 5081.5331 -1590.7353 0 1942800 -1590.7511 -1590.7511 -110.47704 -129.71241 -131.51634 -70.202386 -1590.7511 0 1942900 -1590.7512 -1590.7512 3.6305416 1.7143083 8.7849995 0.39231696 -1590.7512 0 1943000 -1590.7512 -1590.7512 -0.76341207 -0.90963303 -0.50828989 -0.87231329 -1590.7512 0 1943100 -1590.7512 -1590.7512 -0.21451132 0.86432986 -1.3808355 -0.12702832 -1590.7512 0 1943200 -1590.7512 -1590.7512 0.10507176 0.16367129 0.061001679 0.090542297 -1590.7512 0 1943300 -1590.7512 -1590.7512 -0.0023675698 -0.0031109132 -0.0014985716 -0.0024932246 -1590.7512 0 1943400 -1590.7512 -1590.7512 0.00047827943 0.0020914152 -0.00074606764 8.9490693e-05 -1590.7512 0 1943469 -1590.7512 -1590.7512 -1.3247039e-08 -1.2337911e-06 1.2210616e-06 -2.7011633e-08 -1590.7512 0 Loop time of 1.62153 on 1 procs for 767 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 = -1590.73525281 -1590.75123337 -1590.75123337 Force two-norm initial, final = 6.79609 5.52804e-09 Force max component initial, final = 5.83988 1.41828e-09 Final line search alpha, max atom move = 1 1.41828e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1429 | 1.1429 | 1.1429 | 0.0 | 70.48 Neigh | 0.26291 | 0.26291 | 0.26291 | 0.0 | 16.21 Comm | 0.063272 | 0.063272 | 0.063272 | 0.0 | 3.90 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.06 Other | | 0.1513 | | | 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: 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 = 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 : 1943469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943469 -1590.4482 -1590.4482 1390.5094 -965.57396 1486.4853 3650.6167 -1590.4482 0 1943500 -1590.4558 -1590.4558 -49.058366 -55.485486 -47.130479 -44.559132 -1590.4558 0 1943600 -1590.4563 -1590.4563 -42.033262 -52.924382 -41.120585 -32.054819 -1590.4563 0 1943700 -1590.4564 -1590.4564 1.9090125 -3.9103802 3.9963398 5.6410779 -1590.4564 0 1943800 -1590.4564 -1590.4564 0.06441134 0.40693034 -1.0953355 0.8816392 -1590.4564 0 1943900 -1590.4564 -1590.4564 0.061744182 0.019155488 0.080485292 0.085591766 -1590.4564 0 1944000 -1590.4564 -1590.4564 0.050530557 0.01154143 0.047680329 0.092369912 -1590.4564 0 1944100 -1590.4564 -1590.4564 -0.0072734602 -0.012680546 -0.012162772 0.0030229372 -1590.4564 0 1944200 -1590.4564 -1590.4564 -3.6942193e-05 -0.0001907916 0.00011376439 -3.3799363e-05 -1590.4564 0 1944300 -1590.4564 -1590.4564 3.5655155e-08 1.2157695e-07 2.0094536e-08 -3.4706017e-08 -1590.4564 0 1944334 -1590.4564 -1590.4564 5.3132542e-09 4.6471354e-08 1.1275299e-10 -3.0644345e-08 -1590.4564 0 Loop time of 1.93857 on 1 procs for 865 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 = -1590.44822948 -1590.45638158 -1590.45638158 Force two-norm initial, final = 4.8253 1.199e-10 Force max component initial, final = 4.19618 5.34256e-11 Final line search alpha, max atom move = 1 5.34256e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4146 | 1.4146 | 1.4146 | 0.0 | 72.97 Neigh | 0.24511 | 0.24511 | 0.24511 | 0.0 | 12.64 Comm | 0.067801 | 0.067801 | 0.067801 | 0.0 | 3.50 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.06 Other | | 0.2097 | | | 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: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 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 : 1944334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944334 -1590.2949 -1590.2949 732.10722 -494.39759 748.31364 1942.4056 -1590.2949 0 1944400 -1590.2972 -1590.2972 0.78636816 -0.93960777 9.7475499 -6.4488377 -1590.2972 0 1944500 -1590.2973 -1590.2973 2.1990225 1.8613822 4.3437593 0.39192604 -1590.2973 0 1944600 -1590.2973 -1590.2973 -3.5195318 -3.9558971 -5.9272221 -0.67547625 -1590.2973 0 1944700 -1590.2973 -1590.2973 0.12611972 0.10338798 0.024893494 0.2500777 -1590.2973 0 1944800 -1590.2973 -1590.2973 -0.0041308659 -0.049970488 0.04754605 -0.0099681601 -1590.2973 0 1944900 -1590.2973 -1590.2973 8.8812872e-05 -3.7821962e-05 0.00058402334 -0.00027976276 -1590.2973 0 1944951 -1590.2973 -1590.2973 -1.3510821e-05 3.5227042e-05 -8.0963297e-06 -6.7663174e-05 -1590.2973 0 Loop time of 1.40264 on 1 procs for 617 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 = -1590.29491507 -1590.29730094 -1590.29730094 Force two-norm initial, final = 2.54802 9.8961e-08 Force max component initial, final = 2.23298 7.77844e-08 Final line search alpha, max atom move = 1 7.77844e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0408 | 1.0408 | 1.0408 | 0.0 | 74.20 Neigh | 0.14821 | 0.14821 | 0.14821 | 0.0 | 10.57 Comm | 0.048367 | 0.048367 | 0.048367 | 0.0 | 3.45 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.06 Other | | 0.1643 | | | 11.71 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: 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 = 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 : 1944951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944951 -1590.2795 -1590.2795 66.962324 -102.99648 81.608205 222.27525 -1590.2795 0 1945000 -1590.2795 -1590.2795 6.288349 3.2615229 11.21434 4.3891844 -1590.2795 0 1945100 -1590.2795 -1590.2795 0.54267151 -0.47916294 1.7924914 0.31468611 -1590.2795 0 1945200 -1590.2795 -1590.2795 0.0035459538 -0.0035998441 0.01386574 0.00037196506 -1590.2795 0 1945254 -1590.2795 -1590.2795 0.054136678 0.071097545 -0.031305539 0.12261803 -1590.2795 0 Loop time of 0.696928 on 1 procs for 303 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 = -1590.27947994 -1590.27951576 -1590.27951576 Force two-norm initial, final = 0.308269 0.000167298 Force max component initial, final = 0.255545 0.000140971 Final line search alpha, max atom move = 1 0.000140971 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55371 | 0.55371 | 0.55371 | 0.0 | 79.45 Neigh | 0.069315 | 0.069315 | 0.069315 | 0.0 | 9.95 Comm | 0.019475 | 0.019475 | 0.019475 | 0.0 | 2.79 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.05 Other | | 0.05402 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1945254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945254 -1590.402 -1590.402 -541.68389 366.2428 -549.64225 -1441.6522 -1590.402 0 1945300 -1590.4033 -1590.4033 -15.246672 -17.235984 -17.849293 -10.654738 -1590.4033 0 1945400 -1590.4033 -1590.4033 -4.0225673 10.5373 -14.04974 -8.5552612 -1590.4033 0 1945500 -1590.4033 -1590.4033 -0.55923808 0.0082870742 -0.61338234 -1.072619 -1590.4033 0 1945600 -1590.4033 -1590.4033 0.37943322 -0.37538616 0.52841891 0.9852669 -1590.4033 0 1945700 -1590.4033 -1590.4033 -0.034240787 -0.012794296 -0.029204231 -0.060723834 -1590.4033 0 1945800 -1590.4033 -1590.4033 -0.016786348 -0.0086431261 -0.053220955 0.011505038 -1590.4033 0 1945900 -1590.4033 -1590.4033 0.00010276619 0.0038313966 -0.00073629266 -0.0027868053 -1590.4033 0 1946000 -1590.4033 -1590.4033 -0.00020798195 -4.5478601e-05 -0.00044603889 -0.00013242836 -1590.4033 0 1946060 -1590.4033 -1590.4033 4.6046937e-07 1.0016908e-06 3.89459e-07 -9.7416978e-09 -1590.4033 0 Loop time of 1.88548 on 1 procs for 806 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 = -1590.40199249 -1590.4033213 -1590.4033213 Force two-norm initial, final = 1.88686 1.24205e-09 Force max component initial, final = 1.65744 1.15155e-09 Final line search alpha, max atom move = 1 1.15155e-09 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4311 | 1.4311 | 1.4311 | 0.0 | 75.90 Neigh | 0.16097 | 0.16097 | 0.16097 | 0.0 | 8.54 Comm | 0.11453 | 0.11453 | 0.11453 | 0.0 | 6.07 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.04 Other | | 0.1778 | | | 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: 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 = 134 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 : 1946060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946060 -1590.6589 -1590.6589 -1181.2911 777.2475 -1211.8212 -3109.2996 -1590.6589 0 1946100 -1590.6646 -1590.6646 -211.31551 -351.61944 -361.34242 79.015315 -1590.6646 0 1946200 -1590.6649 -1590.6649 -40.707396 187.97324 -46.204999 -263.89042 -1590.6649 0 1946300 -1590.665 -1590.665 2.7406998 2.7047287 5.445452 0.071918731 -1590.665 0 1946400 -1590.665 -1590.665 0.061480104 0.021444501 -0.059243996 0.22223981 -1590.665 0 1946500 -1590.665 -1590.665 0.28546244 0.99889975 0.41530647 -0.5578189 -1590.665 0 1946600 -1590.665 -1590.665 0.019540294 0.048564821 0.031117365 -0.021061303 -1590.665 0 1946700 -1590.665 -1590.665 -0.014449918 -0.0025691144 -0.02002027 -0.020760368 -1590.665 0 1946727 -1590.665 -1590.665 -0.00065959756 -0.0014552452 -0.00037184528 -0.00015170223 -1590.665 0 Loop time of 1.17824 on 1 procs for 667 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 = -1590.65887491 -1590.66495719 -1590.66495719 Force two-norm initial, final = 4.07069 2.47211e-06 Force max component initial, final = 3.57452 1.67272e-06 Final line search alpha, max atom move = 1 1.67272e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84112 | 0.84112 | 0.84112 | 0.0 | 71.39 Neigh | 0.1893 | 0.1893 | 0.1893 | 0.0 | 16.07 Comm | 0.047083 | 0.047083 | 0.047083 | 0.0 | 4.00 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.06 Other | | 0.09987 | | | 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: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 172 Dangerous builds = 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 : 1946727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946727 -1591.0403 -1591.0403 -1641.0927 1275.3906 -1798.6391 -4400.0296 -1591.0403 0 1946800 -1591.053 -1591.053 -38.171379 -89.994806 166.60858 -191.12791 -1591.053 0 1946900 -1591.0533 -1591.0533 17.308779 53.081596 -14.711492 13.556233 -1591.0533 0 1947000 -1591.0533 -1591.0533 -0.22801699 2.0068845 -1.6115342 -1.0794012 -1591.0533 0 1947100 -1591.0533 -1591.0533 -12.309829 -21.914112 -16.988095 1.9727199 -1591.0533 0 1947200 -1591.0533 -1591.0533 -0.25670583 -0.21098416 -0.29591041 -0.26322291 -1591.0533 0 1947300 -1591.0533 -1591.0533 -0.00082160934 -0.0022279883 0.0023609953 -0.002597835 -1591.0533 0 1947339 -1591.0533 -1591.0533 -8.679344e-05 -0.00017764481 -0.00016068464 7.7949124e-05 -1591.0533 0 Loop time of 1.29755 on 1 procs for 612 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 = -1591.04029713 -1591.0532661 -1591.0532661 Force two-norm initial, final = 5.85332 5.52204e-07 Force max component initial, final = 5.05778 2.04153e-07 Final line search alpha, max atom move = 1 2.04153e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85779 | 0.85779 | 0.85779 | 0.0 | 66.11 Neigh | 0.2748 | 0.2748 | 0.2748 | 0.0 | 21.18 Comm | 0.068345 | 0.068345 | 0.068345 | 0.0 | 5.27 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.05 Other | | 0.09584 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1947339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947339 -1591.5223 -1591.5223 -2069.753 1678.904 -2400.5859 -5487.5772 -1591.5223 0 1947400 -1591.5423 -1591.5423 -194.0668 -27.383691 -357.64076 -197.17596 -1591.5423 0 1947500 -1591.5428 -1591.5428 8.2997285 34.032157 12.108559 -21.24153 -1591.5428 0 1947600 -1591.5428 -1591.5428 15.24259 46.77763 11.368075 -12.417934 -1591.5428 0 1947700 -1591.5428 -1591.5428 0.84773254 0.47782712 1.8107223 0.25464821 -1591.5428 0 1947800 -1591.5428 -1591.5428 0.25327477 0.3779928 0.0019313969 0.3799001 -1591.5428 0 1947900 -1591.5428 -1591.5428 0.1872194 0.5285019 0.14462764 -0.11147133 -1591.5428 0 1948000 -1591.5428 -1591.5428 0.11103827 0.10084061 0.10077806 0.13149615 -1591.5428 0 1948100 -1591.5428 -1591.5428 0.056697061 0.36002565 0.13728944 -0.32722391 -1591.5428 0 1948200 -1591.5428 -1591.5428 -0.00076309239 -0.0010023512 0.00047318072 -0.0017601067 -1591.5428 0 1948267 -1591.5428 -1591.5428 1.5582322e-05 -6.4361363e-05 9.9290645e-05 1.1817683e-05 -1591.5428 0 Loop time of 2.11613 on 1 procs for 928 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 = -1591.52226049 -1591.54280981 -1591.54280981 Force two-norm initial, final = 7.39226 4.29895e-07 Force max component initial, final = 6.30687 1.14098e-07 Final line search alpha, max atom move = 1 1.14098e-07 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5679 | 1.5679 | 1.5679 | 0.0 | 74.09 Neigh | 0.27411 | 0.27411 | 0.27411 | 0.0 | 12.95 Comm | 0.071045 | 0.071045 | 0.071045 | 0.0 | 3.36 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.05 Other | | 0.2019 | | | 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: 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 = 204 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 : 1948267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948267 -1592.0637 -1592.0637 -2328.1262 2145.9299 -2971.3457 -6158.9626 -1592.0637 0 1948300 -1592.088 -1592.088 -83.528416 -84.633164 -86.780223 -79.171863 -1592.088 0 1948400 -1592.0896 -1592.0896 20.679303 55.141534 -65.120503 72.016878 -1592.0896 0 1948500 -1592.0896 -1592.0896 1.1936425 0.57369201 0.10543229 2.9018031 -1592.0896 0 1948600 -1592.0896 -1592.0896 -0.42822358 1.0672855 -1.763182 -0.58877427 -1592.0896 0 1948700 -1592.0896 -1592.0896 5.5452079 6.375267 -0.87426438 11.134621 -1592.0896 0 1948782 -1592.0896 -1592.0896 -0.28018555 -0.4743398 -0.63115692 0.26494008 -1592.0896 0 Loop time of 1.1858 on 1 procs for 515 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 = -1592.06370349 -1592.0896454 -1592.0896454 Force two-norm initial, final = 8.49621 0.00104289 Force max component initial, final = 7.07704 0.00072514 Final line search alpha, max atom move = 1 0.00072514 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78702 | 0.78702 | 0.78702 | 0.0 | 66.37 Neigh | 0.26537 | 0.26537 | 0.26537 | 0.0 | 22.38 Comm | 0.03982 | 0.03982 | 0.03982 | 0.0 | 3.36 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.05 Other | | 0.09293 | | | 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: 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 = 213 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1948782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948782 -1592.5952 -1592.5952 -2206.4444 2674.0239 -3472.4972 -5820.86 -1592.5952 0 1948800 -1592.6161 -1592.6161 -597.85334 -768.05145 774.26981 -1799.7784 -1592.6161 0 1948900 -1592.6192 -1592.6192 55.104932 242.00823 29.284041 -105.97747 -1592.6192 0 1949000 -1592.6193 -1592.6193 19.656119 32.043332 13.337507 13.587518 -1592.6193 0 1949100 -1592.6193 -1592.6193 -3.9386468 1.6576414 -7.0267479 -6.4468339 -1592.6193 0 1949200 -1592.6193 -1592.6193 -0.5075052 0.19706717 0.18548907 -1.9050718 -1592.6193 0 1949300 -1592.6193 -1592.6193 -0.048586421 -0.63495264 0.044160162 0.44503321 -1592.6193 0 1949400 -1592.6193 -1592.6193 -0.10380549 0.049915234 -0.3987378 0.037406079 -1592.6193 0 1949442 -1592.6193 -1592.6193 0.18475329 0.2381762 0.10716091 0.20892277 -1592.6193 0 Loop time of 1.27255 on 1 procs for 660 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 = -1592.59516055 -1592.61927983 -1592.61927983 Force two-norm initial, final = 8.61093 0.00040902 Force max component initial, final = 6.68699 0.000273503 Final line search alpha, max atom move = 1 0.000273503 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86385 | 0.86385 | 0.86385 | 0.0 | 67.88 Neigh | 0.22733 | 0.22733 | 0.22733 | 0.0 | 17.86 Comm | 0.045034 | 0.045034 | 0.045034 | 0.0 | 3.54 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.05 Other | | 0.1355 | | | 10.65 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: 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 = 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 : 1949442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949442 -1593.0033 -1593.0033 -1662.645 3221.196 -3819.7903 -4389.3406 -1593.0033 0 1949500 -1593.0172 -1593.0172 0.97811637 26.035231 -32.521711 9.4208296 -1593.0172 0 1949600 -1593.0175 -1593.0175 0.43225621 7.4717617 -2.0695531 -4.1054399 -1593.0175 0 1949700 -1593.0176 -1593.0176 -10.028663 -10.528094 -15.380049 -4.1778448 -1593.0176 0 1949800 -1593.0176 -1593.0176 -0.31105827 -0.20485835 -0.42277199 -0.30554448 -1593.0176 0 1949900 -1593.0176 -1593.0176 0.11680092 -6.7971254e-05 0.16832719 0.18214354 -1593.0176 0 1950000 -1593.0176 -1593.0176 0.31648631 0.55621591 0.19509873 0.19814429 -1593.0176 0 1950003 -1593.0176 -1593.0176 -0.22230832 -0.2740781 -0.07350682 -0.31934004 -1593.0176 0 Loop time of 1.05741 on 1 procs for 561 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 = -1593.00325199 -1593.01755782 -1593.01755782 Force two-norm initial, final = 7.79141 0.000543789 Force max component initial, final = 5.0414 0.000366798 Final line search alpha, max atom move = 1 0.000366798 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74106 | 0.74106 | 0.74106 | 0.0 | 70.08 Neigh | 0.18986 | 0.18986 | 0.18986 | 0.0 | 17.96 Comm | 0.039644 | 0.039644 | 0.039644 | 0.0 | 3.75 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.06 Other | | 0.08608 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 1950003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950003 -1593.1401 -1593.1401 -521.88804 3746.365 -3912.4445 -1399.5846 -1593.1401 0 1950100 -1593.1426 -1593.1426 -6.946432 -8.0152374 -7.9814333 -4.8426253 -1593.1426 0 1950200 -1593.1426 -1593.1426 -1.3584171 0.66579344 1.7547762 -6.495821 -1593.1426 0 1950300 -1593.1426 -1593.1426 -0.50129126 0.19830195 -1.5572963 -0.1448794 -1593.1426 0 1950400 -1593.1426 -1593.1426 0.21360054 0.52091194 -0.23013147 0.35002115 -1593.1426 0 1950500 -1593.1426 -1593.1426 -0.00066041667 0.0023893606 -0.0043536629 -1.6947725e-05 -1593.1426 0 1950568 -1593.1426 -1593.1426 -0.00010393875 -1.3895855e-05 -0.00017670979 -0.0001212106 -1593.1426 0 Loop time of 1.10161 on 1 procs for 565 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 = -1593.14011316 -1593.14264021 -1593.14264021 Force two-norm initial, final = 6.4437 2.48115e-07 Force max component initial, final = 4.49297 2.02973e-07 Final line search alpha, max atom move = 1 2.02973e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8353 | 0.8353 | 0.8353 | 0.0 | 75.83 Neigh | 0.14323 | 0.14323 | 0.14323 | 0.0 | 13.00 Comm | 0.036211 | 0.036211 | 0.036211 | 0.0 | 3.29 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.05 Other | | 0.08621 | | | 7.83 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: 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 = 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 : 1950568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950568 -1592.8621 -1592.8621 1194.1823 4057.3504 -3671.482 3196.6785 -1592.8621 0 1950600 -1592.8693 -1592.8693 -551.41513 -386.64519 -847.00806 -420.59214 -1592.8693 0 1950700 -1592.8699 -1592.8699 -9.2656546 -5.9404572 -7.3165329 -14.539974 -1592.8699 0 1950800 -1592.8699 -1592.8699 1.0833692 0.37450741 1.205583 1.6700171 -1592.8699 0 1950900 -1592.8699 -1592.8699 0.93234565 -0.079156307 3.5047678 -0.62857453 -1592.8699 0 1951000 -1592.8699 -1592.8699 0.36598598 -0.58266705 1.1458714 0.53475357 -1592.8699 0 1951100 -1592.8699 -1592.8699 0.04855376 0.18234652 -0.076440072 0.039754831 -1592.8699 0 1951200 -1592.8699 -1592.8699 0.014076239 0.035458192 -0.00060686999 0.0073773943 -1592.8699 0 1951208 -1592.8699 -1592.8699 0.0067357442 0.011943978 0.0023357604 0.0059274947 -1592.8699 0 Loop time of 1.31672 on 1 procs for 640 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 = -1592.86211662 -1592.86987663 -1592.86987663 Force two-norm initial, final = 7.3637 2.89408e-05 Force max component initial, final = 4.65915 1.37138e-05 Final line search alpha, max atom move = 1 1.37138e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97033 | 0.97033 | 0.97033 | 0.0 | 73.69 Neigh | 0.15984 | 0.15984 | 0.15984 | 0.0 | 12.14 Comm | 0.083665 | 0.083665 | 0.083665 | 0.0 | 6.35 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.05 Other | | 0.1021 | | | 7.75 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: 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 = 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 : 1951208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951208 -1592.1112 -1592.1112 3231.5191 4020.6915 -3085.384 8759.2499 -1592.1112 0 1951300 -1592.1581 -1592.1581 422.8275 638.43341 22.406778 607.64232 -1592.1581 0 1951400 -1592.159 -1592.159 -31.85014 61.669312 -22.058656 -135.16108 -1592.159 0 1951500 -1592.1591 -1592.1591 13.079854 16.617012 12.008002 10.614548 -1592.1591 0 1951600 -1592.1591 -1592.1591 2.3162833 -0.46412462 3.8201586 3.5928159 -1592.1591 0 1951700 -1592.1591 -1592.1591 0.4120647 -0.17088203 0.50028452 0.9067916 -1592.1591 0 1951800 -1592.1591 -1592.1591 0.030211157 0.16316651 -0.008506112 -0.064026923 -1592.1591 0 1951900 -1592.1591 -1592.1591 0.045903027 -0.060203689 0.081040576 0.1168722 -1592.1591 0 1952000 -1592.1591 -1592.1591 0.001363077 -0.0050498079 -4.2841911e-05 0.0091818807 -1592.1591 0 1952100 -1592.1591 -1592.1591 -5.2395486e-06 -1.0263083e-05 -1.7661654e-05 1.2206091e-05 -1592.1591 0 1952200 -1592.1591 -1592.1591 4.1318134e-08 9.1249754e-07 2.0857451e-07 -9.9711765e-07 -1592.1591 0 1952300 -1592.1591 -1592.1591 -1.3648726e-09 9.9547639e-09 1.0904276e-08 -2.4953657e-08 -1592.1591 0 1952338 -1592.1591 -1592.1591 3.537453e-09 -5.0290803e-10 -3.1817357e-08 4.2932624e-08 -1592.1591 0 Loop time of 2.12777 on 1 procs for 1130 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 = -1592.11123677 -1592.15906076 -1592.15906076 Force two-norm initial, final = 12.0214 6.48104e-11 Force max component initial, final = 10.0595 4.93012e-11 Final line search alpha, max atom move = 1 4.93012e-11 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6013 | 1.6013 | 1.6013 | 0.0 | 75.26 Neigh | 0.24152 | 0.24152 | 0.24152 | 0.0 | 11.35 Comm | 0.072633 | 0.072633 | 0.072633 | 0.0 | 3.41 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.016823 | 0.016823 | 0.016823 | 0.0 | 0.79 Other | | 0.1952 | | | 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: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 227 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1952338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952338 -1590.9719 -1590.9719 5061.8868 3507.4529 -2319.8121 13998.02 -1590.9719 0 1952400 -1591.0816 -1591.0816 238.67677 -20.560444 342.47688 394.11386 -1591.0816 0 1952500 -1591.0851 -1591.0851 -12.074709 -8.2467347 -48.59998 20.622589 -1591.0851 0 1952600 -1591.0851 -1591.0851 -7.9358493 -1.3707563 -12.374097 -10.062694 -1591.0851 0 1952700 -1591.0851 -1591.0851 0.016821927 0.19269169 0.03545982 -0.17768573 -1591.0851 0 1952800 -1591.0851 -1591.0851 0.037233369 -0.0020001328 -0.029312751 0.14301299 -1591.0851 0 1952900 -1591.0851 -1591.0851 0.0071912856 0.013508941 -0.0043876045 0.01245252 -1591.0851 0 1953000 -1591.0851 -1591.0851 0.0026805635 0.006460676 0.0026675765 -0.0010865619 -1591.0851 0 1953100 -1591.0851 -1591.0851 0.00036088666 7.974092e-05 0.0006617153 0.00034120377 -1591.0851 0 1953200 -1591.0851 -1591.0851 3.2132397e-10 1.2390459e-08 7.4469963e-09 -1.8873484e-08 -1591.0851 0 1953245 -1591.0851 -1591.0851 -5.7936155e-09 3.3283567e-09 -4.0714599e-08 2.0005396e-08 -1591.0851 0 Loop time of 1.86011 on 1 procs for 907 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 = -1590.97186447 -1591.08512838 -1591.08512838 Force two-norm initial, final = 17.4811 6.58416e-11 Force max component initial, final = 16.0804 4.67984e-11 Final line search alpha, max atom move = 1 4.67984e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3275 | 1.3275 | 1.3275 | 0.0 | 71.37 Neigh | 0.29965 | 0.29965 | 0.29965 | 0.0 | 16.11 Comm | 0.076817 | 0.076817 | 0.076817 | 0.0 | 4.13 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.05 Other | | 0.155 | | | 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: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 230 Dangerous builds = 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 : 1953245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953245 -1589.6245 -1589.6245 6300.1378 2650.1702 -1568.0032 17818.246 -1589.6245 0 1953300 -1589.7889 -1589.7889 174.45786 128.54325 256.3006 138.52973 -1589.7889 0 1953400 -1589.7954 -1589.7954 74.304943 -64.998853 82.718414 205.19527 -1589.7954 0 1953500 -1589.7954 -1589.7954 -28.307107 -23.110998 -32.372274 -29.438047 -1589.7954 0 1953600 -1589.7954 -1589.7954 -0.50453904 -2.136962 0.37867528 0.24466955 -1589.7954 0 1953700 -1589.7954 -1589.7954 0.11854308 0.50003558 -0.11905514 -0.025351194 -1589.7954 0 1953800 -1589.7954 -1589.7954 0.035748922 -0.015620496 0.20692876 -0.0840615 -1589.7954 0 1953896 -1589.7954 -1589.7954 0.016919841 -0.014360025 0.055808247 0.0093113016 -1589.7954 0 Loop time of 1.235 on 1 procs for 651 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 = -1589.62445805 -1589.79543025 -1589.79543025 Force two-norm initial, final = 21.651 8.82936e-05 Force max component initial, final = 20.4779 6.41777e-05 Final line search alpha, max atom move = 1 6.41777e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87246 | 0.87246 | 0.87246 | 0.0 | 70.64 Neigh | 0.2134 | 0.2134 | 0.2134 | 0.0 | 17.28 Comm | 0.046937 | 0.046937 | 0.046937 | 0.0 | 3.80 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.06 Other | | 0.1014 | | | 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: 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 = 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 : 1953896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953896 -1588.239 -1588.239 6786.4223 1730.9629 -957.13661 19585.441 -1588.239 0 1953900 -1588.3009 -1588.3009 -14824.53 -23853.532 -25112.78 4492.7198 -1588.3009 0 1954000 -1588.4358 -1588.4358 -216.15084 -497.75929 -1.1816021 -149.51163 -1588.4358 0 1954100 -1588.4374 -1588.4374 25.931294 72.890519 -17.89214 22.795503 -1588.4374 0 1954200 -1588.4374 -1588.4374 -61.23944 -62.281083 -63.430703 -58.006532 -1588.4374 0 1954300 -1588.4374 -1588.4374 -0.32003769 -0.78626114 -0.79506344 0.62121151 -1588.4374 0 1954400 -1588.4374 -1588.4374 0.038649183 -0.0099491768 0.22694665 -0.10104993 -1588.4374 0 1954500 -1588.4374 -1588.4374 0.023592964 -0.035048965 -0.026607524 0.13243538 -1588.4374 0 1954595 -1588.4374 -1588.4374 -0.063072804 0.028326609 0.044961556 -0.26250658 -1588.4374 0 Loop time of 1.42538 on 1 procs for 699 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 = -1588.2390145 -1588.43743657 -1588.43743657 Force two-norm initial, final = 23.5712 0.000315152 Force max component initial, final = 22.5215 0.000301829 Final line search alpha, max atom move = 1 0.000301829 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94507 | 0.94507 | 0.94507 | 0.0 | 66.30 Neigh | 0.28788 | 0.28788 | 0.28788 | 0.0 | 20.20 Comm | 0.068906 | 0.068906 | 0.068906 | 0.0 | 4.83 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.05 Other | | 0.1226 | | | 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: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 270 Dangerous builds = 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 : 1954595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954595 -1586.9256 -1586.9256 6563.9959 727.37134 -557.35248 19521.969 -1586.9256 0 1954600 -1587.0501 -1587.0501 -11344.73 -9858.1972 -10158.82 -14017.172 -1587.0501 0 1954700 -1587.119 -1587.119 40.427781 -141.96769 220.26737 42.983671 -1587.119 0 1954800 -1587.1197 -1587.1197 1.6359521 -38.346304 1.8648017 41.389358 -1587.1197 0 1954900 -1587.1197 -1587.1197 -10.065069 -7.1839263 -14.683758 -8.3275236 -1587.1197 0 1955000 -1587.1197 -1587.1197 -1.3311881 -1.4561902 -0.56636788 -1.9710062 -1587.1197 0 1955100 -1587.1197 -1587.1197 0.54093843 0.10080451 0.82392881 0.69808197 -1587.1197 0 1955200 -1587.1197 -1587.1197 -0.061899651 -0.079400948 -0.1454734 0.039175393 -1587.1197 0 1955228 -1587.1197 -1587.1197 0.014288165 0.027437495 0.0081483472 0.0072786523 -1587.1197 0 Loop time of 1.38921 on 1 procs for 633 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 = -1586.92559492 -1587.11973343 -1587.11973343 Force two-norm initial, final = 23.4038 5.34733e-05 Force max component initial, final = 22.4627 3.15944e-05 Final line search alpha, max atom move = 1 3.15944e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90634 | 0.90634 | 0.90634 | 0.0 | 65.24 Neigh | 0.31985 | 0.31985 | 0.31985 | 0.0 | 23.02 Comm | 0.052789 | 0.052789 | 0.052789 | 0.0 | 3.80 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.05 Other | | 0.1094 | | | 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: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 288 Dangerous builds = 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 : 1955228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955228 -1585.7325 -1585.7325 6111.8092 77.635174 -258.67818 18516.471 -1585.7325 0 1955300 -1585.9013 -1585.9013 -180.18523 -228.13175 -439.21139 126.78745 -1585.9013 0 1955400 -1585.9044 -1585.9044 -0.85852824 10.204436 15.370822 -28.150842 -1585.9044 0 1955500 -1585.9045 -1585.9045 -3.7493601 -1.2903749 -3.7471131 -6.2105923 -1585.9045 0 1955600 -1585.9045 -1585.9045 5.4564402 15.30354 8.2057929 -7.1400125 -1585.9045 0 1955700 -1585.9045 -1585.9045 -0.5294522 -0.6979658 -0.34009523 -0.55029556 -1585.9045 0 1955800 -1585.9045 -1585.9045 0.091182858 0.1286464 0.0020794235 0.14282275 -1585.9045 0 1955900 -1585.9045 -1585.9045 0.0037852633 0.0096957234 0.0018926972 -0.00023263054 -1585.9045 0 1956000 -1585.9045 -1585.9045 -1.2828839e-05 -1.2302977e-05 -1.348338e-05 -1.2700158e-05 -1585.9045 0 1956100 -1585.9045 -1585.9045 -3.2375228e-08 -2.7471053e-08 -3.9792623e-08 -2.9862009e-08 -1585.9045 0 1956128 -1585.9045 -1585.9045 -1.663032e-08 -8.4217622e-09 -2.6269228e-08 -1.5199969e-08 -1585.9045 0 Loop time of 1.5947 on 1 procs for 900 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 = -1585.73252185 -1585.90447336 -1585.90447336 Force two-norm initial, final = 22.1623 6.10553e-11 Force max component initial, final = 21.3193 3.02622e-11 Final line search alpha, max atom move = 1 3.02622e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1385 | 1.1385 | 1.1385 | 0.0 | 71.39 Neigh | 0.25655 | 0.25655 | 0.25655 | 0.0 | 16.09 Comm | 0.061896 | 0.061896 | 0.061896 | 0.0 | 3.88 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.06 Other | | 0.1367 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 240 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1956128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1956128 -1584.6803 -1584.6803 5554.215 -179.07295 -106.85839 16948.576 -1584.6803 0 1956200 -1584.8209 -1584.8209 148.98784 295.20487 484.46587 -332.70721 -1584.8209 0 1956300 -1584.8228 -1584.8228 -21.900271 113.11428 -69.699284 -109.11581 -1584.8228 0 1956400 -1584.8228 -1584.8228 38.437385 4.7373769 78.643931 31.930848 -1584.8228 0 1956500 -1584.8228 -1584.8228 -6.8866207 -12.575521 -16.72523 8.6408891 -1584.8228 0 1956600 -1584.8228 -1584.8228 -5.5604784 -0.18780534 -10.050551 -6.4430791 -1584.8228 0 1956700 -1584.8228 -1584.8228 -0.19436696 0.0049531144 0.092390423 -0.68044443 -1584.8228 0 1956800 -1584.8228 -1584.8228 0.098752086 0.45805667 0.15968569 -0.3214861 -1584.8228 0 1956900 -1584.8228 -1584.8228 -0.10015951 0.11829205 -0.63208834 0.21331776 -1584.8228 0 1957000 -1584.8228 -1584.8228 -0.03462301 -0.040466407 -0.11270796 0.049305338 -1584.8228 0 1957100 -1584.8228 -1584.8228 -0.061942053 -0.043200824 -0.058243104 -0.08438223 -1584.8228 0 1957200 -1584.8228 -1584.8228 -0.011582883 -0.012834996 0.034131856 -0.056045508 -1584.8228 0 1957300 -1584.8228 -1584.8228 -0.0075065798 -0.034826319 -0.026027253 0.038333832 -1584.8228 0 1957400 -1584.8228 -1584.8228 0.0070310467 -0.017224608 0.031452225 0.0068655227 -1584.8228 0 1957500 -1584.8228 -1584.8228 0.0019267873 0.0049207259 0.00022361161 0.0006360244 -1584.8228 0 1957600 -1584.8228 -1584.8228 -7.0175596e-06 -2.2504007e-05 -2.389212e-05 2.5343449e-05 -1584.8228 0 1957700 -1584.8228 -1584.8228 1.6070848e-07 1.7284524e-07 2.1670712e-07 9.2573088e-08 -1584.8228 0 1957706 -1584.8228 -1584.8228 1.660549e-07 1.8366474e-07 2.0584353e-07 1.0865644e-07 -1584.8228 0 Loop time of 2.89776 on 1 procs for 1578 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 = -1584.68025421 -1584.82281417 -1584.82281417 Force two-norm initial, final = 20.2668 3.66367e-10 Force max component initial, final = 19.5261 2.37272e-10 Final line search alpha, max atom move = 1 2.37272e-10 Iterations, force evaluations = 1578 3156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.24 | 2.24 | 2.24 | 0.0 | 77.30 Neigh | 0.30505 | 0.30505 | 0.30505 | 0.0 | 10.53 Comm | 0.11005 | 0.11005 | 0.11005 | 0.0 | 3.80 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.01 Modify | 0.0015883 | 0.0015883 | 0.0015883 | 0.0 | 0.05 Other | | 0.2407 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59623 ave 59623 max 59623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59623 Ave neighs/atom = 513.991 Neighbor list builds = 280 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 : 1957706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957706 -1583.7743 -1583.7743 4841.797 -462.86725 -37.86838 15026.127 -1583.7743 0 1957800 -1583.8853 -1583.8853 27.392183 -9.7670402 32.514555 59.429034 -1583.8853 0 1957900 -1583.8857 -1583.8857 -67.122032 -62.428662 -27.425354 -111.51208 -1583.8857 0 1958000 -1583.8857 -1583.8857 -33.175205 -35.709896 -35.389669 -28.42605 -1583.8857 0 1958100 -1583.8857 -1583.8857 -11.128271 -27.864236 30.78472 -36.305298 -1583.8857 0 1958200 -1583.8857 -1583.8857 -1.9098268 -3.7129336 -1.9711651 -0.045381775 -1583.8857 0 1958300 -1583.8857 -1583.8857 -1.1449455 -0.93703459 -0.43976277 -2.0580392 -1583.8857 0 1958400 -1583.8857 -1583.8857 0.0032956839 0.041197387 -0.030503655 -0.00080668003 -1583.8857 0 1958500 -1583.8857 -1583.8857 0.0011126573 0.0021221923 -0.00043813046 0.0016539101 -1583.8857 0 1958561 -1583.8857 -1583.8857 -1.0169046e-05 -0.00017283417 7.8577523e-05 6.3749505e-05 -1583.8857 0 Loop time of 2.05911 on 1 procs for 855 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 = -1583.77425549 -1583.88572424 -1583.88572424 Force two-norm initial, final = 17.9602 2.5741e-07 Force max component initial, final = 17.3214 1.99355e-07 Final line search alpha, max atom move = 1 1.99355e-07 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2837 | 1.2837 | 1.2837 | 0.0 | 62.34 Neigh | 0.5243 | 0.5243 | 0.5243 | 0.0 | 25.46 Comm | 0.078147 | 0.078147 | 0.078147 | 0.0 | 3.80 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.04 Other | | 0.172 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59516 ave 59516 max 59516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59516 Ave neighs/atom = 513.069 Neighbor list builds = 292 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 : 1958561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958561 -1583.009 -1583.009 4055.3757 -650.05709 11.054853 12805.129 -1583.009 0 1958600 -1583.0864 -1583.0864 98.327605 153.57284 69.037531 72.372444 -1583.0864 0 1958700 -1583.0911 -1583.0911 103.45471 299.78925 38.381185 -27.806304 -1583.0911 0 1958800 -1583.0913 -1583.0913 3.2581791 -42.912266 30.08329 22.603513 -1583.0913 0 1958900 -1583.0913 -1583.0913 -5.7503351 -9.9359982 -1.2913619 -6.0236452 -1583.0913 0 1959000 -1583.0913 -1583.0913 -1.8769312 -0.71155077 -2.7923854 -2.1268575 -1583.0913 0 1959100 -1583.0913 -1583.0913 1.5391793 1.8058095 1.0435972 1.7681312 -1583.0913 0 1959200 -1583.0913 -1583.0913 0.0096150084 -0.016880319 0.27757174 -0.23184639 -1583.0913 0 1959300 -1583.0913 -1583.0913 -0.033000039 0.11383513 -0.25995848 0.047123229 -1583.0913 0 1959400 -1583.0913 -1583.0913 -0.0029002075 0.014403106 -0.014504468 -0.0085992608 -1583.0913 0 1959500 -1583.0913 -1583.0913 -0.00025623802 -6.8234175e-05 -0.001343892 0.00064341213 -1583.0913 0 1959600 -1583.0913 -1583.0913 -4.2436939e-05 -2.3968195e-05 -6.0680715e-05 -4.2661909e-05 -1583.0913 0 1959635 -1583.0913 -1583.0913 1.1046199e-06 1.6544434e-05 -2.1939749e-05 8.7091742e-06 -1583.0913 0 Loop time of 2.10969 on 1 procs for 1074 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 = -1583.0089542 -1583.09129316 -1583.09129316 Force two-norm initial, final = 15.3177 3.34554e-08 Force max component initial, final = 14.769 2.53151e-08 Final line search alpha, max atom move = 1 2.53151e-08 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5651 | 1.5651 | 1.5651 | 0.0 | 74.19 Neigh | 0.28287 | 0.28287 | 0.28287 | 0.0 | 13.41 Comm | 0.074081 | 0.074081 | 0.074081 | 0.0 | 3.51 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0011494 | 0.0011494 | 0.0011494 | 0.0 | 0.05 Other | | 0.1862 | | | 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 = 258 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1959635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959635 -1582.3752 -1582.3752 3351.1745 -679.98681 41.812402 10691.698 -1582.3752 0 1959700 -1582.4317 -1582.4317 -339.92097 237.00347 -861.03476 -395.73163 -1582.4317 0 1959800 -1582.433 -1582.433 -12.096522 9.4132394 -28.551798 -17.151008 -1582.433 0 1959900 -1582.4332 -1582.4332 4.5277563 9.8922432 25.942964 -22.251938 -1582.4332 0 1960000 -1582.4332 -1582.4332 1.6215924 -1.8289691 4.2733005 2.420446 -1582.4332 0 1960097 -1582.4332 -1582.4332 -0.093852607 -0.14662948 -0.073362814 -0.061565526 -1582.4332 0 Loop time of 0.950127 on 1 procs for 462 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 = -1582.37517877 -1582.43316824 -1582.43316824 Force two-norm initial, final = 12.7944 0.000206752 Force max component initial, final = 12.3372 0.000169271 Final line search alpha, max atom move = 1 0.000169271 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5949 | 0.5949 | 0.5949 | 0.0 | 62.61 Neigh | 0.24697 | 0.24697 | 0.24697 | 0.0 | 25.99 Comm | 0.037182 | 0.037182 | 0.037182 | 0.0 | 3.91 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.05 Other | | 0.07051 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 209 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 : 1960097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960097 -1581.8666 -1581.8666 2624.8631 -725.89684 7.9423026 8592.5439 -1581.8666 0 1960100 -1581.8714 -1581.8714 2830.5856 957.32583 428.3523 7106.0785 -1581.8714 0 1960200 -1581.9044 -1581.9044 -54.927888 -60.52129 -61.523304 -42.739071 -1581.9044 0 1960300 -1581.9046 -1581.9046 15.96143 -72.264832 18.166209 101.98291 -1581.9046 0 1960400 -1581.9046 -1581.9046 -9.3407558 -7.4993587 -12.781849 -7.7410603 -1581.9046 0 1960500 -1581.9046 -1581.9046 -0.98105045 -1.9466804 -5.2068781 4.2104072 -1581.9046 0 1960600 -1581.9046 -1581.9046 -0.3106993 -1.4836849 0.94275404 -0.39116701 -1581.9046 0 1960700 -1581.9046 -1581.9046 -0.095400047 -0.17779094 0.14387574 -0.25228494 -1581.9046 0 1960800 -1581.9046 -1581.9046 0.41038311 0.47290872 0.63099195 0.12724866 -1581.9046 0 1960900 -1581.9046 -1581.9046 0.0057784265 0.003844672 0.0052313663 0.0082592413 -1581.9046 0 1960989 -1581.9046 -1581.9046 -6.8372026e-05 -0.00012736714 -0.00010776889 3.0019954e-05 -1581.9046 0 Loop time of 2.15516 on 1 procs for 892 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 = -1581.86656384 -1581.90461044 -1581.90461044 Force two-norm initial, final = 10.2964 2.05081e-07 Force max component initial, final = 9.91892 1.4708e-07 Final line search alpha, max atom move = 1 1.4708e-07 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.626 | 1.626 | 1.626 | 0.0 | 75.45 Neigh | 0.24343 | 0.24343 | 0.24343 | 0.0 | 11.30 Comm | 0.082907 | 0.082907 | 0.082907 | 0.0 | 3.85 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.05 Other | | 0.2016 | | | 9.36 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: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 218 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1960989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960989 -1581.4754 -1581.4754 2049.2545 -520.11668 31.680706 6636.1995 -1581.4754 0 1961000 -1581.4937 -1581.4937 -323.34308 -26.630102 -326.06629 -617.33284 -1581.4937 0 1961100 -1581.4982 -1581.4982 -187.61622 -17.37426 -103.56218 -441.91221 -1581.4982 0 1961200 -1581.4983 -1581.4983 0.24668811 -15.896828 9.4974693 7.1394231 -1581.4983 0 1961300 -1581.4983 -1581.4983 6.9076529 12.133878 20.368872 -11.779791 -1581.4983 0 1961400 -1581.4983 -1581.4983 0.042964334 0.034197531 -0.023057458 0.11775293 -1581.4983 0 1961500 -1581.4983 -1581.4983 0.036230334 0.059541804 0.057162884 -0.0080136841 -1581.4983 0 1961600 -1581.4983 -1581.4983 0.0071238136 0.022226849 -0.0069161007 0.0060606923 -1581.4983 0 1961700 -1581.4983 -1581.4983 0.0001344939 0.00010496253 0.00018097792 0.00011754126 -1581.4983 0 1961800 -1581.4983 -1581.4983 -6.9870138e-08 -4.7251821e-08 -1.587246e-07 -3.6339915e-09 -1581.4983 0 1961850 -1581.4983 -1581.4983 7.2316016e-09 2.5490006e-08 -5.8775425e-09 2.0823409e-09 -1581.4983 0 Loop time of 1.68292 on 1 procs for 861 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 = -1581.47536307 -1581.49830199 -1581.49830199 Force two-norm initial, final = 7.94566 3.92663e-11 Force max component initial, final = 7.66306 2.94424e-11 Final line search alpha, max atom move = 1 2.94424e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2694 | 1.2694 | 1.2694 | 0.0 | 75.43 Neigh | 0.20816 | 0.20816 | 0.20816 | 0.0 | 12.37 Comm | 0.056485 | 0.056485 | 0.056485 | 0.0 | 3.36 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.05 Other | | 0.1478 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 1961850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961850 -1581.1961 -1581.1961 1418.7232 -420.06118 3.643833 4672.5869 -1581.1961 0 1961900 -1581.2073 -1581.2073 -53.283202 144.94544 -97.252256 -207.54279 -1581.2073 0 1962000 -1581.2078 -1581.2078 -83.610872 -17.893326 -40.297358 -192.64193 -1581.2078 0 1962100 -1581.2079 -1581.2079 -3.7462174 -4.4719645 -2.5563951 -4.2102925 -1581.2079 0 1962200 -1581.2079 -1581.2079 -0.13538826 0.95289516 -2.6182833 1.2592234 -1581.2079 0 1962300 -1581.2079 -1581.2079 -0.11966769 0.94741792 -1.9965755 0.69015451 -1581.2079 0 1962400 -1581.2079 -1581.2079 0.1593465 0.5803561 0.01047491 -0.1127915 -1581.2079 0 1962500 -1581.2079 -1581.2079 -0.10683456 -0.25287494 -0.063375489 -0.0042532462 -1581.2079 0 1962600 -1581.2079 -1581.2079 0.010385994 0.0075431023 0.019537024 0.0040778557 -1581.2079 0 1962700 -1581.2079 -1581.2079 0.00085401306 0.0012645404 0.0010577493 0.00023974953 -1581.2079 0 1962794 -1581.2079 -1581.2079 -7.3156673e-08 3.2821379e-07 4.3050665e-07 -9.7819046e-07 -1581.2079 0 Loop time of 1.97744 on 1 procs for 944 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 = -1581.19614823 -1581.20785555 -1581.20785555 Force two-norm initial, final = 5.60213 2.62693e-09 Force max component initial, final = 5.397 1.12985e-09 Final line search alpha, max atom move = 1 1.12985e-09 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5386 | 1.5386 | 1.5386 | 0.0 | 77.81 Neigh | 0.19527 | 0.19527 | 0.19527 | 0.0 | 9.87 Comm | 0.069244 | 0.069244 | 0.069244 | 0.0 | 3.50 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.05 Other | | 0.1732 | | | 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: 59395 ave 59395 max 59395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59395 Ave neighs/atom = 512.026 Neighbor list builds = 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 : 1962794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962794 -1581.0258 -1581.0258 849.2898 -299.26113 15.331942 2831.7986 -1581.0258 0 1962800 -1581.0286 -1581.0286 -174.70055 -147.53358 37.444456 -414.01254 -1581.0286 0 1962900 -1581.0301 -1581.0301 -4.9490793 -24.612328 7.8551631 1.9099272 -1581.0301 0 1963000 -1581.0302 -1581.0302 -1.1424887 -11.199944 5.994687 1.7777914 -1581.0302 0 1963100 -1581.0302 -1581.0302 -0.69099012 -0.75411392 -1.1595306 -0.15932589 -1581.0302 0 1963200 -1581.0302 -1581.0302 0.052633188 -0.20774878 0.093375804 0.27227254 -1581.0302 0 1963300 -1581.0302 -1581.0302 0.0017982522 0.0079734182 -0.0073709136 0.0047922519 -1581.0302 0 1963383 -1581.0302 -1581.0302 -0.00098598143 -0.0015019854 -0.00036206964 -0.0010938892 -1581.0302 0 Loop time of 1.04224 on 1 procs for 589 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.02577291 -1581.03018066 -1581.03018066 Force two-norm initial, final = 3.40113 2.22069e-06 Force max component initial, final = 3.27143 1.73538e-06 Final line search alpha, max atom move = 1 1.73538e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74816 | 0.74816 | 0.74816 | 0.0 | 71.78 Neigh | 0.16124 | 0.16124 | 0.16124 | 0.0 | 15.47 Comm | 0.040565 | 0.040565 | 0.040565 | 0.0 | 3.89 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.06 Other | | 0.09155 | | | 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: 59363 ave 59363 max 59363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59363 Ave neighs/atom = 511.75 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 : 1963383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963383 -1580.9603 -1580.9603 361.77401 -8.2614102 -31.266662 1124.8501 -1580.9603 0 1963400 -1580.9609 -1580.9609 -41.659302 -51.334436 -41.721712 -31.921756 -1580.9609 0 1963500 -1580.961 -1580.961 8.6161221 12.987123 25.961363 -13.10012 -1580.961 0 1963600 -1580.961 -1580.961 -1.7476916 -0.92810468 -2.0059478 -2.3090223 -1580.961 0 1963700 -1580.961 -1580.961 -1.6464267 -1.6395921 -1.3612326 -1.9384555 -1580.961 0 1963800 -1580.961 -1580.961 0.1876278 -1.6369903 1.270748 0.92912568 -1580.961 0 1963803 -1580.961 -1580.961 0.52152404 0.4372179 0.1870128 0.94034141 -1580.961 0 Loop time of 0.874124 on 1 procs for 420 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 = -1580.96032001 -1580.96100298 -1580.96100298 Force two-norm initial, final = 1.34222 0.00127511 Force max component initial, final = 1.29963 0.00108645 Final line search alpha, max atom move = 1 0.00108645 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63386 | 0.63386 | 0.63386 | 0.0 | 72.51 Neigh | 0.13352 | 0.13352 | 0.13352 | 0.0 | 15.27 Comm | 0.027955 | 0.027955 | 0.027955 | 0.0 | 3.20 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.05 Other | | 0.07826 | | | 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: 59360 ave 59360 max 59360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59360 Ave neighs/atom = 511.724 Neighbor list builds = 107 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 : 1963803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963803 -1580.9995 -1580.9995 -209.14548 31.314511 -32.296204 -626.45475 -1580.9995 0 1963900 -1580.9998 -1580.9998 0.37492538 -14.717575 15.046093 0.79625761 -1580.9998 0 1964000 -1580.9998 -1580.9998 -2.9701438 -2.605855 -2.2726515 -4.031925 -1580.9998 0 1964100 -1580.9998 -1580.9998 0.24060299 -0.11090576 0.4867791 0.34593563 -1580.9998 0 1964200 -1580.9998 -1580.9998 0.048759923 0.057688087 0.19071539 -0.10212371 -1580.9998 0 1964300 -1580.9998 -1580.9998 8.7570857e-06 -0.00020733757 0.00033868313 -0.00010507429 -1580.9998 0 1964327 -1580.9998 -1580.9998 0.00036149387 6.0335886e-05 0.00073764063 0.00028650509 -1580.9998 0 Loop time of 0.969342 on 1 procs for 524 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 = -1580.99953919 -1580.99975358 -1580.99975358 Force two-norm initial, final = 0.748711 1.02354e-06 Force max component initial, final = 0.723826 8.52274e-07 Final line search alpha, max atom move = 1 8.52274e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71982 | 0.71982 | 0.71982 | 0.0 | 74.26 Neigh | 0.11609 | 0.11609 | 0.11609 | 0.0 | 11.98 Comm | 0.038526 | 0.038526 | 0.038526 | 0.0 | 3.97 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.06 Other | | 0.09426 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59360 ave 59360 max 59360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59360 Ave neighs/atom = 511.724 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1964327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964327 -1581.1429 -1581.1429 -689.41166 211.41034 -27.019502 -2252.6258 -1581.1429 0 1964400 -1581.1458 -1581.1458 27.478759 -52.475455 -31.407949 166.31968 -1581.1458 0 1964500 -1581.1459 -1581.1459 -6.0378007 1.9707645 -16.994397 -3.0897692 -1581.1459 0 1964600 -1581.1459 -1581.1459 -0.48026943 0.010576641 -0.56128877 -0.89009618 -1581.1459 0 1964700 -1581.1459 -1581.1459 -0.93949783 0.084099738 -4.0981541 1.1955608 -1581.1459 0 1964800 -1581.1459 -1581.1459 -0.080416941 0.0088195488 -0.16917805 -0.080892319 -1581.1459 0 1964900 -1581.1459 -1581.1459 0.031214603 0.14132034 -0.01886054 -0.02881599 -1581.1459 0 1965000 -1581.1459 -1581.1459 -0.076370939 -0.040649533 -0.079507857 -0.10895543 -1581.1459 0 1965046 -1581.1459 -1581.1459 -0.024527314 -0.02545864 -0.024375399 -0.023747904 -1581.1459 0 Loop time of 1.40253 on 1 procs for 719 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 = -1581.14293917 -1581.14588224 -1581.14588224 Force two-norm initial, final = 2.7024 4.93138e-05 Force max component initial, final = 2.60269 2.94119e-05 Final line search alpha, max atom move = 1 2.94119e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0414 | 1.0414 | 1.0414 | 0.0 | 74.25 Neigh | 0.18818 | 0.18818 | 0.18818 | 0.0 | 13.42 Comm | 0.04752 | 0.04752 | 0.04752 | 0.0 | 3.39 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.05 Other | | 0.1245 | | | 8.88 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: 59422 ave 59422 max 59422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59422 Ave neighs/atom = 512.259 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 : 1965046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965046 -1581.3946 -1581.3946 -1221.6974 311.69242 -73.593179 -3903.1915 -1581.3946 0 1965100 -1581.4031 -1581.4031 -30.830294 -39.530615 -34.970179 -17.990087 -1581.4031 0 1965200 -1581.4035 -1581.4035 -10.080097 -16.31203 -29.659104 15.730843 -1581.4035 0 1965300 -1581.4035 -1581.4035 0.53014284 1.1108901 0.12660112 0.35293731 -1581.4035 0 1965400 -1581.4035 -1581.4035 -2.0470505 -1.6974352 -1.6312858 -2.8124305 -1581.4035 0 1965500 -1581.4035 -1581.4035 -0.3503807 -0.62462 -0.40735221 -0.019169893 -1581.4035 0 1965600 -1581.4035 -1581.4035 -0.30306624 -0.61702655 -0.34236194 0.050189773 -1581.4035 0 1965700 -1581.4035 -1581.4035 -0.19856904 -0.18102989 -0.36572771 -0.048949524 -1581.4035 0 1965750 -1581.4035 -1581.4035 -0.070088479 -0.052679235 -0.29597907 0.13839287 -1581.4035 0 Loop time of 1.40569 on 1 procs for 704 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 = -1581.39462474 -1581.40354865 -1581.40354865 Force two-norm initial, final = 4.67599 0.000388816 Force max component initial, final = 4.50932 0.000341891 Final line search alpha, max atom move = 1 0.000341891 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0636 | 1.0636 | 1.0636 | 0.0 | 75.66 Neigh | 0.15958 | 0.15958 | 0.15958 | 0.0 | 11.35 Comm | 0.05552 | 0.05552 | 0.05552 | 0.0 | 3.95 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.05 Other | | 0.1261 | | | 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: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 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 : 1965750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965750 -1581.7581 -1581.7581 -1718.3678 426.87822 -27.513982 -5554.4676 -1581.7581 0 1965800 -1581.7753 -1581.7753 127.33201 286.77437 -38.40398 133.62564 -1581.7753 0 1965900 -1581.7763 -1581.7763 -6.2957036 -8.8475739 -8.1536099 -1.885927 -1581.7763 0 1966000 -1581.7763 -1581.7763 6.5701472 9.6940308 0.2535556 9.7628553 -1581.7763 0 1966100 -1581.7763 -1581.7763 2.8408342 2.2247992 -2.439267 8.7369704 -1581.7763 0 1966200 -1581.7763 -1581.7763 -0.75395187 0.77568428 2.4759156 -5.5134555 -1581.7763 0 1966300 -1581.7763 -1581.7763 -0.055913576 -0.2649557 -0.051802866 0.14901783 -1581.7763 0 1966400 -1581.7763 -1581.7763 0.0024995145 -0.021916505 0.068666143 -0.039251094 -1581.7763 0 1966500 -1581.7763 -1581.7763 0.026386489 -0.076292695 -0.0045067348 0.1599589 -1581.7763 0 1966600 -1581.7763 -1581.7763 0.00053551594 0.00096135118 0.0006124528 3.2743822e-05 -1581.7763 0 1966654 -1581.7763 -1581.7763 0.00023443887 0.00090234281 -0.00079924802 0.00060022183 -1581.7763 0 Loop time of 1.51137 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1581.75806466 -1581.7762758 -1581.7762758 Force two-norm initial, final = 6.64875 1.56519e-06 Force max component initial, final = 6.41596 1.04203e-06 Final line search alpha, max atom move = 1 1.04203e-06 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1152 | 1.1152 | 1.1152 | 0.0 | 73.79 Neigh | 0.20257 | 0.20257 | 0.20257 | 0.0 | 13.40 Comm | 0.058333 | 0.058333 | 0.058333 | 0.0 | 3.86 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.06 Other | | 0.1341 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 1966654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966654 -1582.238 -1582.238 -2227.4671 511.76569 -38.235411 -7155.9317 -1582.238 0 1966700 -1582.2674 -1582.2674 -52.223068 -192.98353 134.11845 -97.804123 -1582.2674 0 1966800 -1582.2688 -1582.2688 35.07544 -15.395186 55.069561 65.551944 -1582.2688 0 1966900 -1582.2688 -1582.2688 0.44892259 -8.2080303 6.7091577 2.8456404 -1582.2688 0 1967000 -1582.2688 -1582.2688 -0.91935662 -0.96837446 -0.3636342 -1.4260612 -1582.2688 0 1967100 -1582.2688 -1582.2688 0.53089626 -0.2201478 0.79009095 1.0227456 -1582.2688 0 1967200 -1582.2688 -1582.2688 0.14072976 -0.15361416 0.78653939 -0.21073594 -1582.2688 0 1967300 -1582.2688 -1582.2688 0.3588896 0.18051123 0.043052896 0.85310468 -1582.2688 0 1967400 -1582.2688 -1582.2688 -0.0051479698 -0.0060897978 -0.0039572288 -0.0053968828 -1582.2688 0 1967500 -1582.2688 -1582.2688 -1.867877e-06 -3.9766402e-05 4.1424501e-05 -7.2617301e-06 -1582.2688 0 1967590 -1582.2688 -1582.2688 9.46028e-08 -2.2498792e-09 -4.7331221e-08 3.333895e-07 -1582.2688 0 Loop time of 1.83607 on 1 procs for 936 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 = -1582.23796332 -1582.26883713 -1582.26883713 Force two-norm initial, final = 8.56371 4.9688e-10 Force max component initial, final = 8.26384 3.85004e-10 Final line search alpha, max atom move = 1 3.85004e-10 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3334 | 1.3334 | 1.3334 | 0.0 | 72.62 Neigh | 0.27048 | 0.27048 | 0.27048 | 0.0 | 14.73 Comm | 0.078406 | 0.078406 | 0.078406 | 0.0 | 4.27 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.05 Other | | 0.1526 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 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 : 1967590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967590 -1582.8415 -1582.8415 -2709.0523 588.15218 5.4423526 -8720.7514 -1582.8415 0 1967600 -1582.8764 -1582.8764 -2988.8904 -7035.5048 -1535.7021 -395.46426 -1582.8764 0 1967700 -1582.8879 -1582.8879 -23.532099 114.12047 -177.64659 -7.0701826 -1582.8879 0 1967800 -1582.8884 -1582.8884 -29.327818 93.021854 -15.184575 -165.82073 -1582.8884 0 1967900 -1582.8885 -1582.8885 -9.6603255 -8.0251699 -11.888167 -9.0676399 -1582.8885 0 1968000 -1582.8885 -1582.8885 1.5435892 2.2488722 0.69754413 1.6843511 -1582.8885 0 1968100 -1582.8885 -1582.8885 0.126189 0.60867082 -0.13381584 -0.096287993 -1582.8885 0 1968116 -1582.8885 -1582.8885 0.050350332 -0.020726283 0.069865886 0.10191139 -1582.8885 0 Loop time of 1.20899 on 1 procs for 526 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 = -1582.84153789 -1582.88849987 -1582.88849987 Force two-norm initial, final = 10.4362 0.000193881 Force max component initial, final = 10.0678 0.000117653 Final line search alpha, max atom move = 1 0.000117653 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81397 | 0.81397 | 0.81397 | 0.0 | 67.33 Neigh | 0.24054 | 0.24054 | 0.24054 | 0.0 | 19.90 Comm | 0.043076 | 0.043076 | 0.043076 | 0.0 | 3.56 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.05 Other | | 0.1107 | | | 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: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 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 : 1968116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968116 -1583.5762 -1583.5762 -3239.5781 561.73024 -6.0230267 -10274.442 -1583.5762 0 1968200 -1583.6413 -1583.6413 438.4994 533.00596 134.1074 648.38484 -1583.6413 0 1968300 -1583.6428 -1583.6428 -7.6588708 -29.073029 8.1897237 -2.0933074 -1583.6428 0 1968400 -1583.6429 -1583.6429 0.74600889 -5.38913 9.9188757 -2.291719 -1583.6429 0 1968500 -1583.6429 -1583.6429 -0.83825333 -2.5476218 1.5836953 -1.5508334 -1583.6429 0 1968600 -1583.6429 -1583.6429 0.73854013 0.81233459 0.47027149 0.93301431 -1583.6429 0 1968602 -1583.6429 -1583.6429 0.034718655 0.089039699 0.055327747 -0.04021148 -1583.6429 0 Loop time of 1.3839 on 1 procs for 486 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 = -1583.57619237 -1583.64285389 -1583.64285389 Force two-norm initial, final = 12.2892 0.000148019 Force max component initial, final = 11.8571 0.000102704 Final line search alpha, max atom move = 1 0.000102704 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90117 | 0.90117 | 0.90117 | 0.0 | 65.12 Neigh | 0.29551 | 0.29551 | 0.29551 | 0.0 | 21.35 Comm | 0.051502 | 0.051502 | 0.051502 | 0.0 | 3.72 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.04 Other | | 0.1351 | | | 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: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 1968602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968602 -1584.4484 -1584.4484 -3779.2178 441.24528 4.2662278 -11783.165 -1584.4484 0 1968700 -1584.5375 -1584.5375 -73.356661 21.163294 -152.00204 -89.231242 -1584.5375 0 1968800 -1584.538 -1584.538 -0.53029782 19.634511 -1.3973081 -19.828096 -1584.538 0 1968900 -1584.538 -1584.538 7.7992199 2.037043 -16.590285 37.950902 -1584.538 0 1969000 -1584.538 -1584.538 -1.1210313 -3.8142921 -1.1223762 1.5735745 -1584.538 0 1969100 -1584.538 -1584.538 3.7304295 3.9342097 4.0328569 3.2242219 -1584.538 0 1969200 -1584.538 -1584.538 -0.054095631 -0.071451062 0.0045653813 -0.095401212 -1584.538 0 1969300 -1584.538 -1584.538 0.0028047921 -0.015477965 0.0090378326 0.014854508 -1584.538 0 1969304 -1584.538 -1584.538 -0.0091095182 -0.00026199156 -0.032841532 0.0057749684 -1584.538 0 Loop time of 1.92286 on 1 procs for 702 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 = -1584.44835642 -1584.53801349 -1584.53801349 Force two-norm initial, final = 14.0865 4.09216e-05 Force max component initial, final = 13.5922 3.78663e-05 Final line search alpha, max atom move = 1 3.78663e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2738 | 1.2738 | 1.2738 | 0.0 | 66.24 Neigh | 0.41054 | 0.41054 | 0.41054 | 0.0 | 21.35 Comm | 0.066662 | 0.066662 | 0.066662 | 0.0 | 3.47 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.04 Other | | 0.1709 | | | 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: 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 = 274 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1969304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1969304 -1585.4617 -1585.4617 -4325.207 241.65419 63.02012 -13280.295 -1585.4617 0 1969400 -1585.5755 -1585.5755 10.277763 51.318336 -0.5701845 -19.914863 -1585.5755 0 1969500 -1585.5769 -1585.5769 1.2512333 -11.003058 12.706464 2.0502941 -1585.5769 0 1969600 -1585.577 -1585.577 -4.1606879 -1.9992975 -0.55129799 -9.9314683 -1585.577 0 1969700 -1585.577 -1585.577 0.65150359 0.84164923 0.34376398 0.76909756 -1585.577 0 1969800 -1585.577 -1585.577 -0.70701096 0.22761222 -1.4918998 -0.8567453 -1585.577 0 1969900 -1585.577 -1585.577 0.72494185 0.50481435 1.3255717 0.34443953 -1585.577 0 1970000 -1585.577 -1585.577 -0.12917908 -0.37185937 0.06020754 -0.075885411 -1585.577 0 1970016 -1585.577 -1585.577 0.022649028 -0.080346294 0.14298672 0.0053066559 -1585.577 0 Loop time of 1.55494 on 1 procs for 712 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 = -1585.46171531 -1585.57696949 -1585.57696949 Force two-norm initial, final = 15.8657 0.000245506 Force max component initial, final = 15.3113 0.000164771 Final line search alpha, max atom move = 1 0.000164771 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0273 | 1.0273 | 1.0273 | 0.0 | 66.07 Neigh | 0.34446 | 0.34446 | 0.34446 | 0.0 | 22.15 Comm | 0.057958 | 0.057958 | 0.057958 | 0.0 | 3.73 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.05 Other | | 0.1243 | | | 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: 59502 ave 59502 max 59502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59502 Ave neighs/atom = 512.948 Neighbor list builds = 246 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1970016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970016 -1586.6135 -1586.6135 -4760.2562 -64.953718 148.1452 -14363.96 -1586.6135 0 1970100 -1586.7506 -1586.7506 -303.89199 -301.40692 -311.48486 -298.78418 -1586.7506 0 1970200 -1586.7532 -1586.7532 -16.304305 -43.585898 41.93047 -47.257489 -1586.7532 0 1970300 -1586.7532 -1586.7532 -6.4270615 -13.612323 13.247823 -18.916685 -1586.7532 0 1970400 -1586.7532 -1586.7532 7.9273684 -4.4030106 17.437702 10.747414 -1586.7532 0 1970500 -1586.7532 -1586.7532 0.11211581 -0.74978034 0.50198654 0.58414122 -1586.7532 0 1970600 -1586.7532 -1586.7532 0.035302793 0.26078478 -0.32622153 0.17134513 -1586.7532 0 1970700 -1586.7532 -1586.7532 -0.035697502 0.18523899 -0.065920265 -0.22641123 -1586.7532 0 1970765 -1586.7532 -1586.7532 -0.087717269 -0.40381205 0.099877018 0.040783225 -1586.7532 0 Loop time of 2.01749 on 1 procs for 749 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 = -1586.61346206 -1586.75323429 -1586.75323429 Force two-norm initial, final = 17.1749 0.00053414 Force max component initial, final = 16.5513 0.000464972 Final line search alpha, max atom move = 1 0.000464972 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2109 | 1.2109 | 1.2109 | 0.0 | 60.02 Neigh | 0.5301 | 0.5301 | 0.5301 | 0.0 | 26.28 Comm | 0.074105 | 0.074105 | 0.074105 | 0.0 | 3.67 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.04 Other | | 0.2013 | | | 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: 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 = 346 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1970765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970765 -1587.8834 -1587.8834 -5126.6307 -500.37697 292.43212 -15171.947 -1587.8834 0 1970800 -1588.0315 -1588.0315 725.45473 1418.0163 -92.713044 851.06097 -1588.0315 0 1970900 -1588.0422 -1588.0422 17.652518 22.377919 41.648136 -11.068502 -1588.0422 0 1971000 -1588.0432 -1588.0432 3.804848 3.1300259 2.3485039 5.9360141 -1588.0432 0 1971100 -1588.0432 -1588.0432 0.27694932 0.17317105 -0.0087418859 0.66641879 -1588.0432 0 1971200 -1588.0432 -1588.0432 -1.1865816 -1.5870482 -0.21592704 -1.7567695 -1588.0432 0 1971300 -1588.0432 -1588.0432 -0.28449587 -0.086019137 -0.15847549 -0.60899298 -1588.0432 0 1971400 -1588.0432 -1588.0432 -0.044062336 -0.13569508 -0.067795278 0.071303345 -1588.0432 0 1971500 -1588.0432 -1588.0432 -0.02406753 0.04546246 -0.015108233 -0.10255682 -1588.0432 0 1971600 -1588.0432 -1588.0432 0.060161754 0.40715427 -0.013218765 -0.21345024 -1588.0432 0 1971700 -1588.0432 -1588.0432 -0.00020887633 -0.00072907212 -0.0014815095 0.0015839526 -1588.0432 0 1971800 -1588.0432 -1588.0432 0.0013254689 0.0006109688 0.00076841184 0.002597026 -1588.0432 0 1971900 -1588.0432 -1588.0432 -2.1676012e-08 -6.1460669e-08 -3.2646207e-08 2.907884e-08 -1588.0432 0 1971939 -1588.0432 -1588.0432 -1.9091421e-08 -1.8385176e-08 -1.7130967e-09 -3.7175991e-08 -1588.0432 0 Loop time of 2.4644 on 1 procs for 1174 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1587.88335489 -1588.04319195 -1588.04319195 Force two-norm initial, final = 18.1626 6.25857e-11 Force max component initial, final = 17.4716 4.28134e-11 Final line search alpha, max atom move = 1 4.28134e-11 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9145 | 1.9145 | 1.9145 | 0.0 | 77.69 Neigh | 0.24533 | 0.24533 | 0.24533 | 0.0 | 9.96 Comm | 0.0809 | 0.0809 | 0.0809 | 0.0 | 3.28 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.01 Modify | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.05 Other | | 0.2221 | | | 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: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 235 Dangerous builds = 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 : 1971939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971939 -1589.2255 -1589.2255 -5255.7539 -1056.4488 631.66041 -15342.473 -1589.2255 0 1972000 -1589.3872 -1589.3872 1753.7832 -96.20547 2273.0112 3084.544 -1589.3872 0 1972100 -1589.3934 -1589.3934 -110.10478 -196.06666 -10.420357 -123.82731 -1589.3934 0 1972200 -1589.3934 -1589.3934 -2.1789636 -12.045402 4.2778904 1.2306205 -1589.3934 0 1972300 -1589.3934 -1589.3934 1.6421954 2.4386075 1.6017883 0.88619034 -1589.3934 0 1972400 -1589.3934 -1589.3934 0.051650532 -0.69219662 -0.37242009 1.2195683 -1589.3934 0 1972500 -1589.3934 -1589.3934 -0.156233 -0.31119523 -0.077195161 -0.080308617 -1589.3934 0 1972600 -1589.3934 -1589.3934 0.15181995 0.18899406 0.20358977 0.06287601 -1589.3934 0 1972700 -1589.3934 -1589.3934 -0.046835533 0.012899868 -0.097018948 -0.056387521 -1589.3934 0 1972800 -1589.3934 -1589.3934 -7.6569209e-05 2.2981383e-05 -9.7009172e-05 -0.00015567984 -1589.3934 0 1972900 -1589.3934 -1589.3934 3.053577e-05 6.1666308e-05 2.2317192e-05 7.6238109e-06 -1589.3934 0 1972999 -1589.3934 -1589.3934 -3.9752476e-08 5.4173092e-08 -2.7193245e-07 9.850193e-08 -1589.3934 0 Loop time of 2.24521 on 1 procs for 1060 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 = -1589.22553468 -1589.3934173 -1589.3934173 Force two-norm initial, final = 18.4225 3.42498e-10 Force max component initial, final = 17.6567 3.12761e-10 Final line search alpha, max atom move = 1 3.12761e-10 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.623 | 1.623 | 1.623 | 0.0 | 72.29 Neigh | 0.34142 | 0.34142 | 0.34142 | 0.0 | 15.21 Comm | 0.085462 | 0.085462 | 0.085462 | 0.0 | 3.81 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0011685 | 0.0011685 | 0.0011685 | 0.0 | 0.05 Other | | 0.1939 | | | 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: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 244 Dangerous builds = 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 : 1972999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972999 -1590.5557 -1590.5557 -5099.6178 -1789.0754 1074.0345 -14583.812 -1590.5557 0 1973000 -1590.5619 -1590.5619 2268.388 2860.4714 3802.5995 142.09311 -1590.5619 0 1973100 -1590.7089 -1590.7089 -62.444536 -127.76833 72.750372 -132.31565 -1590.7089 0 1973200 -1590.7098 -1590.7098 -16.954604 -13.591854 -12.719924 -24.552033 -1590.7098 0 1973300 -1590.7099 -1590.7099 -16.033881 11.423116 -66.048318 6.5235602 -1590.7099 0 1973400 -1590.7099 -1590.7099 2.0279489 6.32647 0.49747671 -0.74009987 -1590.7099 0 1973500 -1590.7099 -1590.7099 0.11059385 -1.0271437 1.5756315 -0.21670623 -1590.7099 0 1973510 -1590.7099 -1590.7099 0.38522085 0.41394258 -0.41673579 1.1584557 -1590.7099 0 Loop time of 1.40121 on 1 procs for 511 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 = -1590.5556979 -1590.70993289 -1590.70993289 Force two-norm initial, final = 17.6375 0.00151865 Force max component initial, final = 16.773 0.00133251 Final line search alpha, max atom move = 1 0.00133251 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87731 | 0.87731 | 0.87731 | 0.0 | 62.61 Neigh | 0.37944 | 0.37944 | 0.37944 | 0.0 | 27.08 Comm | 0.060379 | 0.060379 | 0.060379 | 0.0 | 4.31 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.04 Other | | 0.08337 | | | 5.95 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: 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 = 258 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 : 1973510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973510 -1591.74 -1591.74 -4580.4774 -2642.6461 1615.6593 -12714.445 -1591.74 0 1973600 -1591.8549 -1591.8549 -91.926419 602.94372 -808.49921 -70.223767 -1591.8549 0 1973700 -1591.8554 -1591.8554 -87.998273 -88.141162 -90.483956 -85.369702 -1591.8554 0 1973800 -1591.8554 -1591.8554 -2.965092 -15.535076 -6.877023 13.516823 -1591.8554 0 1973900 -1591.8554 -1591.8554 3.3926557 4.3131328 0.84400861 5.0208257 -1591.8554 0 1974000 -1591.8554 -1591.8554 0.88580171 1.288063 4.1449036 -2.7755615 -1591.8554 0 1974100 -1591.8554 -1591.8554 -0.029946571 -0.15153651 -0.019974376 0.081671168 -1591.8554 0 1974200 -1591.8554 -1591.8554 0.00033284429 0.022510305 -0.0064906742 -0.015021098 -1591.8554 0 1974300 -1591.8554 -1591.8554 -0.00010260627 -7.3214454e-05 -0.00013765094 -9.6953422e-05 -1591.8554 0 1974400 -1591.8554 -1591.8554 -2.4253613e-08 -1.0422345e-07 7.6622728e-08 -4.5160114e-08 -1591.8554 0 1974500 -1591.8554 -1591.8554 6.0343462e-09 1.3093168e-08 -1.5742822e-08 2.0752692e-08 -1591.8554 0 1974546 -1591.8554 -1591.8554 -1.9414283e-08 -2.6130418e-08 1.2723069e-08 -4.4835501e-08 -1591.8554 0 Loop time of 2.31812 on 1 procs for 1036 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 = -1591.73996422 -1591.85539593 -1591.85539593 Force two-norm initial, final = 15.6395 6.56182e-11 Force max component initial, final = 14.6145 5.15422e-11 Final line search alpha, max atom move = 1 5.15422e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.658 | 1.658 | 1.658 | 0.0 | 71.52 Neigh | 0.3564 | 0.3564 | 0.3564 | 0.0 | 15.37 Comm | 0.10007 | 0.10007 | 0.10007 | 0.0 | 4.32 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.01 Modify | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 0.05 Other | | 0.2023 | | | 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: 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 = 260 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1974546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974546 -1592.6183 -1592.6183 -3447.531 -3610.2804 2434.7256 -9167.0382 -1592.6183 0 1974600 -1592.6755 -1592.6755 -405.94911 -700.55607 -421.63626 -95.655009 -1592.6755 0 1974700 -1592.6777 -1592.6777 37.954947 86.518887 -6.9178762 34.26383 -1592.6777 0 1974800 -1592.6777 -1592.6777 17.507238 29.581062 3.8389188 19.101733 -1592.6777 0 1974900 -1592.6778 -1592.6778 -18.0332 -0.29671658 -33.980019 -19.822865 -1592.6778 0 1975000 -1592.6778 -1592.6778 -0.46174174 -0.85260341 2.0536078 -2.5862296 -1592.6778 0 1975100 -1592.6778 -1592.6778 -1.1275738 -0.58157503 -1.1775038 -1.6236427 -1592.6778 0 1975200 -1592.6778 -1592.6778 -0.19961514 0.60121955 -0.47999457 -0.72007041 -1592.6778 0 1975300 -1592.6778 -1592.6778 -0.040901244 0.1312719 -0.19724051 -0.05673512 -1592.6778 0 1975400 -1592.6778 -1592.6778 -0.024591897 0.018595203 0.00102849 -0.093399384 -1592.6778 0 1975500 -1592.6778 -1592.6778 -0.045783193 0.19542811 -0.41883162 0.086053931 -1592.6778 0 1975600 -1592.6778 -1592.6778 -0.004151154 -0.008779014 0.0082395498 -0.011913998 -1592.6778 0 1975700 -1592.6778 -1592.6778 -0.0001714909 -0.00045799949 -0.00077866229 0.00072218908 -1592.6778 0 1975800 -1592.6778 -1592.6778 -1.423974e-06 1.3334317e-05 -2.2572829e-05 4.9665899e-06 -1592.6778 0 1975889 -1592.6778 -1592.6778 9.6710314e-08 6.5118187e-08 1.1787069e-07 1.0714206e-07 -1592.6778 0 Loop time of 2.58003 on 1 procs for 1343 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 = -1592.61829197 -1592.67775474 -1592.67775474 Force two-norm initial, final = 12.0723 3.05752e-10 Force max component initial, final = 10.5318 1.35346e-10 Final line search alpha, max atom move = 1 1.35346e-10 Iterations, force evaluations = 1343 2686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9438 | 1.9438 | 1.9438 | 0.0 | 75.34 Neigh | 0.27994 | 0.27994 | 0.27994 | 0.0 | 10.85 Comm | 0.12438 | 0.12438 | 0.12438 | 0.0 | 4.82 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.01 Modify | 0.0014737 | 0.0014737 | 0.0014737 | 0.0 | 0.06 Other | | 0.2301 | | | 8.92 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: 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 = 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 : 1975889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975889 -1593.0602 -1593.0602 -1633.7522 -3803.1177 3302.6022 -4400.7412 -1593.0602 0 1975900 -1593.0716 -1593.0716 833.55171 -494.08779 -607.04065 3601.7836 -1593.0716 0 1976000 -1593.0746 -1593.0746 -480.78298 -511.22039 -491.92664 -439.20192 -1593.0746 0 1976100 -1593.0747 -1593.0747 1.2319915 -1.459086 -1.104555 6.2596153 -1593.0747 0 1976200 -1593.0747 -1593.0747 0.13516919 1.3523029 0.5547538 -1.5015491 -1593.0747 0 1976300 -1593.0747 -1593.0747 -1.188763 -1.0062244 -2.7850601 0.22499556 -1593.0747 0 1976400 -1593.0747 -1593.0747 -0.35056329 -0.24762487 -0.53681757 -0.26724743 -1593.0747 0 1976500 -1593.0747 -1593.0747 -0.12584183 -0.19898591 -0.10309703 -0.075442539 -1593.0747 0 1976600 -1593.0747 -1593.0747 -0.010624371 -0.01522384 -0.0010805489 -0.015568725 -1593.0747 0 1976700 -1593.0747 -1593.0747 -8.602157e-05 -9.4736026e-05 -5.5088392e-05 -0.00010824029 -1593.0747 0 1976800 -1593.0747 -1593.0747 7.6959785e-06 2.036976e-05 -1.6241006e-07 2.8805855e-06 -1593.0747 0 1976802 -1593.0747 -1593.0747 -9.6628286e-07 1.0758606e-06 3.4665771e-06 -7.4412862e-06 -1593.0747 0 Loop time of 2.5452 on 1 procs for 913 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 = -1593.0602032 -1593.07468558 -1593.07468558 Force two-norm initial, final = 7.83498 9.92436e-09 Force max component initial, final = 5.05422 8.54672e-09 Final line search alpha, max atom move = 1 8.54672e-09 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6798 | 1.6798 | 1.6798 | 0.0 | 66.00 Neigh | 0.55021 | 0.55021 | 0.55021 | 0.0 | 21.62 Comm | 0.13648 | 0.13648 | 0.13648 | 0.0 | 5.36 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.04 Other | | 0.1774 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 211 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 : 1976802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976802 -1593.0505 -1593.0505 101.95055 -3877.3419 3903.187 280.00652 -1593.0505 0 1976900 -1593.0518 -1593.0518 -1.6181458 0.60371063 -0.96079548 -4.4973526 -1593.0518 0 1977000 -1593.0518 -1593.0518 0.4842632 0.35839129 -0.29959661 1.3939949 -1593.0518 0 1977100 -1593.0518 -1593.0518 0.073414404 0.20125033 0.045603107 -0.026610222 -1593.0518 0 1977200 -1593.0518 -1593.0518 -0.00090736106 -0.023507856 0.017519566 0.0032662072 -1593.0518 0 1977300 -1593.0518 -1593.0518 -4.7632863e-06 7.1740541e-06 4.564347e-06 -2.602826e-05 -1593.0518 0 1977400 -1593.0518 -1593.0518 2.073553e-08 6.8088833e-08 -9.9432656e-08 9.3550412e-08 -1593.0518 0 1977500 -1593.0518 -1593.0518 9.9916844e-09 -2.0489496e-08 8.7195613e-09 4.1744988e-08 -1593.0518 0 1977579 -1593.0518 -1593.0518 6.5765785e-09 1.4800405e-08 1.7988303e-08 -1.3058973e-08 -1593.0518 0 Loop time of 1.33934 on 1 procs for 777 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 = -1593.05054841 -1593.05180889 -1593.05180889 Force two-norm initial, final = 6.32665 4.32539e-11 Force max component initial, final = 4.4821 2.06509e-11 Final line search alpha, max atom move = 1 2.06509e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1164 | 1.1164 | 1.1164 | 0.0 | 83.35 Neigh | 0.060942 | 0.060942 | 0.060942 | 0.0 | 4.55 Comm | 0.043448 | 0.043448 | 0.043448 | 0.0 | 3.24 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.06 Other | | 0.1175 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1977579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977579 -1593.1231 -1593.1231 -303.58852 -54.113122 -41.393415 -815.25903 -1593.1231 0 1977600 -1593.1235 -1593.1235 -25.683207 104.65345 -101.42612 -80.276951 -1593.1235 0 1977700 -1593.1236 -1593.1236 -8.5226754 -3.5486573 -13.009309 -9.01006 -1593.1236 0 1977800 -1593.1236 -1593.1236 -0.35694669 -0.81087858 -1.3734315 1.11347 -1593.1236 0 1977900 -1593.1236 -1593.1236 -0.45359605 -0.60621741 0.29297885 -1.0475496 -1593.1236 0 1978000 -1593.1236 -1593.1236 -0.014081857 -0.098231683 -0.10692649 0.1629126 -1593.1236 0 1978100 -1593.1236 -1593.1236 0.013209567 0.019442105 0.010164738 0.010021858 -1593.1236 0 1978112 -1593.1236 -1593.1236 0.013560524 0.03022644 0.010360848 9.4284044e-05 -1593.1236 0 Loop time of 1.04583 on 1 procs for 533 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 = -1593.12313065 -1593.12358357 -1593.12358357 Force two-norm initial, final = 0.982305 4.52382e-05 Force max component initial, final = 0.936186 3.47089e-05 Final line search alpha, max atom move = 1 3.47089e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80003 | 0.80003 | 0.80003 | 0.0 | 76.50 Neigh | 0.12838 | 0.12838 | 0.12838 | 0.0 | 12.28 Comm | 0.034279 | 0.034279 | 0.034279 | 0.0 | 3.28 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.05 Other | | 0.08242 | | | 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: 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 = 102 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1978112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978112 -1592.7908 -1592.7908 1426.0464 -3649.153 4165.375 3761.9172 -1592.7908 0 1978200 -1592.801 -1592.801 19.691146 21.559846 18.834658 18.678933 -1592.801 0 1978300 -1592.8011 -1592.8011 -1.9906887 -3.1175324 -1.4366769 -1.4178566 -1592.8011 0 1978400 -1592.8011 -1592.8011 -0.76012422 0.067320076 -1.2325625 -1.1151303 -1592.8011 0 1978500 -1592.8011 -1592.8011 1.8907638 6.5750826 2.7887598 -3.6915509 -1592.8011 0 1978600 -1592.8011 -1592.8011 -0.017500934 -0.022889253 0.020904711 -0.050518259 -1592.8011 0 1978602 -1592.8011 -1592.8011 -0.14166164 -0.10288354 -0.22448735 -0.097614047 -1592.8011 0 Loop time of 0.943007 on 1 procs for 490 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 = -1592.79084834 -1592.8011108 -1592.8011108 Force two-norm initial, final = 7.80092 0.000332073 Force max component initial, final = 4.78309 0.000257751 Final line search alpha, max atom move = 1 0.000257751 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66055 | 0.66055 | 0.66055 | 0.0 | 70.05 Neigh | 0.17449 | 0.17449 | 0.17449 | 0.0 | 18.50 Comm | 0.03547 | 0.03547 | 0.03547 | 0.0 | 3.76 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.05 Other | | 0.07191 | | | 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: 59820 ave 59820 max 59820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59820 Ave neighs/atom = 515.69 Neighbor list builds = 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 : 1978602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978602 -1592.2821 -1592.2821 2329.7574 -2998.594 3999.6854 5988.1809 -1592.2821 0 1978700 -1592.3047 -1592.3047 27.800254 306.67509 185.25335 -408.52768 -1592.3047 0 1978800 -1592.305 -1592.305 -9.7651566 -30.010165 23.834193 -23.119497 -1592.305 0 1978900 -1592.305 -1592.305 -1.8372792 -0.67756525 -4.5761677 -0.25810476 -1592.305 0 1979000 -1592.305 -1592.305 -0.10796896 -0.44515492 0.16833449 -0.047086451 -1592.305 0 1979100 -1592.305 -1592.305 -0.45742339 -0.78637356 -0.80952955 0.22363295 -1592.305 0 1979200 -1592.305 -1592.305 0.0016886101 5.4488406e-05 0.0010948404 0.0039165017 -1592.305 0 1979300 -1592.305 -1592.305 1.7391664e-05 -0.00015290963 -6.2130046e-05 0.00026721467 -1592.305 0 1979400 -1592.305 -1592.305 4.1158297e-06 4.4370171e-06 4.2843542e-06 3.6261179e-06 -1592.305 0 1979435 -1592.305 -1592.305 1.0771327e-08 -7.8785411e-08 1.1173442e-08 9.9925951e-08 -1592.305 0 Loop time of 1.61616 on 1 procs for 833 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 = -1592.28208153 -1592.30497187 -1592.30497187 Force two-norm initial, final = 9.19522 2.42546e-10 Force max component initial, final = 6.87706 1.14753e-10 Final line search alpha, max atom move = 1 1.14753e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.167 | 1.167 | 1.167 | 0.0 | 72.21 Neigh | 0.26106 | 0.26106 | 0.26106 | 0.0 | 16.15 Comm | 0.057451 | 0.057451 | 0.057451 | 0.0 | 3.55 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.05 Other | | 0.1296 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59692 ave 59692 max 59692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59692 Ave neighs/atom = 514.586 Neighbor list builds = 216 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1979435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979435 -1591.7344 -1591.7344 2689.9704 -2442.6087 3631.9206 6880.5992 -1591.7344 0 1979500 -1591.7618 -1591.7618 -60.880573 -4.1220246 -133.60996 -44.909733 -1591.7618 0 1979600 -1591.7623 -1591.7623 -28.851391 -13.541823 -17.295747 -55.716603 -1591.7623 0 1979700 -1591.7623 -1591.7623 -6.644884 0.052869282 11.583571 -31.571093 -1591.7623 0 1979800 -1591.7623 -1591.7623 4.4527335 16.069408 -15.091729 12.380522 -1591.7623 0 1979900 -1591.7623 -1591.7623 -0.29980597 0.014037256 -1.5533936 0.63993841 -1591.7623 0 1980000 -1591.7623 -1591.7623 0.013989692 0.019881437 0.10047656 -0.078388926 -1591.7623 0 1980100 -1591.7623 -1591.7623 0.02123066 -0.21491344 0.065664441 0.21294098 -1591.7623 0 1980200 -1591.7623 -1591.7623 -0.009675137 -0.012087282 -0.0077962575 -0.0091418711 -1591.7623 0 1980300 -1591.7623 -1591.7623 4.0518156e-05 0.0002948735 0.00026367304 -0.00043699207 -1591.7623 0 1980400 -1591.7623 -1591.7623 2.2310788e-05 3.0456164e-05 1.3774206e-05 2.2701995e-05 -1591.7623 0 1980483 -1591.7623 -1591.7623 -4.6430747e-07 -2.5099685e-06 -2.4115756e-06 3.5286218e-06 -1591.7623 0 Loop time of 2.26378 on 1 procs for 1048 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 = -1591.73441225 -1591.76230801 -1591.76230801 Force two-norm initial, final = 9.64441 6.09229e-09 Force max component initial, final = 7.90355 4.05303e-09 Final line search alpha, max atom move = 1 4.05303e-09 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7515 | 1.7515 | 1.7515 | 0.0 | 77.37 Neigh | 0.2186 | 0.2186 | 0.2186 | 0.0 | 9.66 Comm | 0.070879 | 0.070879 | 0.070879 | 0.0 | 3.13 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.01 Modify | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 0.05 Other | | 0.2214 | | | 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: 59724 ave 59724 max 59724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59724 Ave neighs/atom = 514.862 Neighbor list builds = 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 : 1980483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1980483 -1591.2351 -1591.2351 2367.55 -1992.8231 2951.7399 6143.7331 -1591.2351 0 1980500 -1591.2559 -1591.2559 -160.06524 -62.610303 42.309782 -459.89519 -1591.2559 0 1980600 -1591.2585 -1591.2585 15.1986 17.275354 19.747127 8.5733192 -1591.2585 0 1980700 -1591.2585 -1591.2585 -4.0664615 -7.9465536 -2.6101667 -1.6426641 -1591.2585 0 1980800 -1591.2585 -1591.2585 -1.9857982 -2.7612259 -0.72990883 -2.4662601 -1591.2585 0 1980900 -1591.2585 -1591.2585 -0.11662047 -0.10851212 -0.12739196 -0.11395731 -1591.2585 0 1981000 -1591.2585 -1591.2585 -0.011881357 -0.021968711 -0.0068053106 -0.0068700484 -1591.2585 0 1981100 -1591.2585 -1591.2585 -0.0019152332 -0.0018726271 -0.0010905899 -0.0027824827 -1591.2585 0 1981185 -1591.2585 -1591.2585 -0.00016743008 -8.1716567e-05 -0.0001466342 -0.00027393948 -1591.2585 0 Loop time of 1.90201 on 1 procs for 702 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 = -1591.23506335 -1591.25852096 -1591.25852096 Force two-norm initial, final = 8.43124 4.39766e-07 Force max component initial, final = 7.05882 3.14729e-07 Final line search alpha, max atom move = 1 3.14729e-07 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3791 | 1.3791 | 1.3791 | 0.0 | 72.50 Neigh | 0.28837 | 0.28837 | 0.28837 | 0.0 | 15.16 Comm | 0.067566 | 0.067566 | 0.067566 | 0.0 | 3.55 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.05 Other | | 0.1659 | | | 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: 59684 ave 59684 max 59684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59684 Ave neighs/atom = 514.517 Neighbor list builds = 154 Dangerous builds = 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 : 1981185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981185 -1590.8296 -1590.8296 1973.4433 -1451.5116 2254.0714 5117.77 -1590.8296 0 1981200 -1590.8425 -1590.8425 -156.87499 -738.54619 843.24092 -575.31972 -1590.8425 0 1981300 -1590.8454 -1590.8454 -86.228344 20.517059 -82.523709 -196.67838 -1590.8454 0 1981400 -1590.8456 -1590.8456 -0.40249032 -0.048321074 -0.58649367 -0.57265621 -1590.8456 0 1981500 -1590.8456 -1590.8456 -0.30352548 -0.19507835 0.0081053102 -0.72360341 -1590.8456 0 1981600 -1590.8456 -1590.8456 -0.09112074 -1.6470754 -0.018901021 1.3926142 -1590.8456 0 1981700 -1590.8456 -1590.8456 0.0049032322 0.049344994 -0.17080574 0.13617045 -1590.8456 0 1981791 -1590.8456 -1590.8456 0.026335103 0.038402218 0.019922603 0.020680488 -1590.8456 0 Loop time of 1.43085 on 1 procs for 606 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 = -1590.82961898 -1590.84555346 -1590.84555346 Force two-norm initial, final = 6.86302 5.78366e-05 Force max component initial, final = 5.8813 4.41429e-05 Final line search alpha, max atom move = 1 4.41429e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.043 | 1.043 | 1.043 | 0.0 | 72.89 Neigh | 0.21918 | 0.21918 | 0.21918 | 0.0 | 15.32 Comm | 0.049018 | 0.049018 | 0.049018 | 0.0 | 3.43 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.05 Other | | 0.1188 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59748 ave 59748 max 59748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59748 Ave neighs/atom = 515.069 Neighbor list builds = 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 : 1981791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981791 -1590.5443 -1590.5443 1371.8175 -930.83497 1461.1435 3585.144 -1590.5443 0 1981800 -1590.55 -1590.55 -621.5842 1369.9734 -799.02776 -2435.6982 -1590.55 0 1981900 -1590.5522 -1590.5522 -13.644397 -19.606524 -10.042509 -11.284157 -1590.5522 0 1982000 -1590.5523 -1590.5523 -2.5918679 -3.2400711 -2.1039077 -2.431625 -1590.5523 0 1982100 -1590.5523 -1590.5523 -0.43076498 -0.86166357 -0.24731913 -0.18331223 -1590.5523 0 1982200 -1590.5523 -1590.5523 0.1853866 0.40937627 -0.46239005 0.60917358 -1590.5523 0 1982300 -1590.5523 -1590.5523 0.21307223 0.29099929 0.572221 -0.22400361 -1590.5523 0 1982400 -1590.5523 -1590.5523 0.052964861 0.078755282 0.023133086 0.057006215 -1590.5523 0 1982427 -1590.5523 -1590.5523 0.014620976 0.029188518 -0.0061901878 0.020864597 -1590.5523 0 Loop time of 1.82276 on 1 procs for 636 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 = -1590.54428241 -1590.55227031 -1590.55227031 Force two-norm initial, final = 4.73761 4.84943e-05 Force max component initial, final = 4.12077 3.35551e-05 Final line search alpha, max atom move = 1 3.35551e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3405 | 1.3405 | 1.3405 | 0.0 | 73.54 Neigh | 0.19313 | 0.19313 | 0.19313 | 0.0 | 10.60 Comm | 0.08762 | 0.08762 | 0.08762 | 0.0 | 4.81 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.04 Other | | 0.2006 | | | 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: 59748 ave 59748 max 59748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59748 Ave neighs/atom = 515.069 Neighbor list builds = 132 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 : 1982427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982427 -1590.3924 -1590.3924 725.06871 -500.81979 759.65766 1916.3683 -1590.3924 0 1982500 -1590.3946 -1590.3946 -14.514655 -9.2069118 -27.26824 -7.0688133 -1590.3946 0 1982600 -1590.3947 -1590.3947 -1.7557809 -4.5258885 -3.464678 2.7232236 -1590.3947 0 1982700 -1590.3947 -1590.3947 -0.44456994 1.3958811 -2.9185337 0.18894281 -1590.3947 0 1982800 -1590.3947 -1590.3947 0.072811442 0.074469042 0.072372339 0.071592945 -1590.3947 0 1982900 -1590.3947 -1590.3947 -0.0076754306 0.0072492176 0.0038619706 -0.03413748 -1590.3947 0 1983000 -1590.3947 -1590.3947 -0.20274684 -0.23940019 -0.099079544 -0.26976078 -1590.3947 0 1983100 -1590.3947 -1590.3947 -0.019260471 -0.030238213 -0.017657042 -0.0098861582 -1590.3947 0 1983200 -1590.3947 -1590.3947 1.4525433e-06 -1.4758701e-05 -0.00027775015 0.00029686648 -1590.3947 0 1983251 -1590.3947 -1590.3947 -2.2753326e-05 -2.2412984e-05 -1.6864379e-05 -2.8982615e-05 -1590.3947 0 Loop time of 1.54165 on 1 procs for 824 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 = -1590.39236637 -1590.39469688 -1590.39469688 Force two-norm initial, final = 2.52579 6.25882e-08 Force max component initial, final = 2.20296 3.33166e-08 Final line search alpha, max atom move = 1 3.33166e-08 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2001 | 1.2001 | 1.2001 | 0.0 | 77.85 Neigh | 0.13902 | 0.13902 | 0.13902 | 0.0 | 9.02 Comm | 0.051327 | 0.051327 | 0.051327 | 0.0 | 3.33 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.06 Other | | 0.1501 | | | 9.74 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: 59676 ave 59676 max 59676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59676 Ave neighs/atom = 514.448 Neighbor list builds = 104 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1983251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983251 -1590.3786 -1590.3786 36.991799 -141.14502 64.505594 187.61482 -1590.3786 0 1983300 -1590.3786 -1590.3786 -8.0647943 -6.7138103 -3.4431976 -14.037375 -1590.3786 0 1983396 -1590.3786 -1590.3786 -0.41220859 -0.055560028 -0.57055463 -0.61051111 -1590.3786 0 Loop time of 0.358775 on 1 procs for 145 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 = -1590.37860823 -1590.37863656 -1590.37863656 Force two-norm initial, final = 0.289789 0.00102877 Force max component initial, final = 0.215688 0.000701859 Final line search alpha, max atom move = 1 0.000701859 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26637 | 0.26637 | 0.26637 | 0.0 | 74.24 Neigh | 0.049785 | 0.049785 | 0.049785 | 0.0 | 13.88 Comm | 0.0093424 | 0.0093424 | 0.0093424 | 0.0 | 2.60 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.01 Modify | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.04 Other | | 0.03309 | | | 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: 59676 ave 59676 max 59676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59676 Ave neighs/atom = 514.448 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1983396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983396 -1590.5028 -1590.5028 -549.76078 375.42375 -567.25737 -1457.4487 -1590.5028 0 1983400 -1590.5034 -1590.5034 -452.1978 299.40004 456.49264 -2112.4861 -1590.5034 0 1983500 -1590.5042 -1590.5042 -16.377791 -0.86783167 -1.9869581 -46.278583 -1590.5042 0 1983600 -1590.5042 -1590.5042 0.1970449 -2.1698739 2.2089175 0.55209109 -1590.5042 0 1983700 -1590.5042 -1590.5042 -0.68294663 -0.26910483 2.8769274 -4.6566625 -1590.5042 0 1983800 -1590.5042 -1590.5042 -0.047576097 0.13343449 -0.15408648 -0.1220763 -1590.5042 0 1983900 -1590.5042 -1590.5042 -0.059275241 -0.0075015515 -0.22798731 0.057663143 -1590.5042 0 1983947 -1590.5042 -1590.5042 0.0033474238 -0.026766484 0.026228867 0.010579888 -1590.5042 0 Loop time of 1.3204 on 1 procs for 551 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 = -1590.50281482 -1590.5041756 -1590.5041756 Force two-norm initial, final = 1.91341 4.54278e-05 Force max component initial, final = 1.67554 3.07695e-05 Final line search alpha, max atom move = 1 3.07695e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96895 | 0.96895 | 0.96895 | 0.0 | 73.38 Neigh | 0.20935 | 0.20935 | 0.20935 | 0.0 | 15.85 Comm | 0.039209 | 0.039209 | 0.039209 | 0.0 | 2.97 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.04 Other | | 0.1021 | | | 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: 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 = 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 : 1983947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983947 -1590.7614 -1590.7614 -1188.3321 791.69947 -1239.7906 -3116.9051 -1590.7614 0 1984000 -1590.7673 -1590.7673 -35.529217 16.877347 -61.257886 -62.207112 -1590.7673 0 1984100 -1590.7675 -1590.7675 -3.9170503 3.2527089 -17.081194 2.0773344 -1590.7675 0 1984200 -1590.7675 -1590.7675 -6.9884179 -0.40990704 -6.3941002 -14.161246 -1590.7675 0 1984300 -1590.7675 -1590.7675 -2.8434791 -5.6320246 -4.153166 1.2547533 -1590.7675 0 1984400 -1590.7675 -1590.7675 -0.13086051 0.017921619 -0.18757433 -0.22292881 -1590.7675 0 1984500 -1590.7675 -1590.7675 -0.1635341 -0.22649243 -0.10722122 -0.15688866 -1590.7675 0 1984600 -1590.7675 -1590.7675 -0.096742561 -0.026335474 -0.093960716 -0.16993149 -1590.7675 0 1984700 -1590.7675 -1590.7675 -0.016483516 -0.049075097 0.071973862 -0.072349313 -1590.7675 0 1984800 -1590.7675 -1590.7675 -0.00092603213 -0.0020538101 0.0023046539 -0.0030289401 -1590.7675 0 1984900 -1590.7675 -1590.7675 -9.6956291e-06 -1.3241313e-05 -5.1871497e-06 -1.0658425e-05 -1590.7675 0 1984948 -1590.7675 -1590.7675 -3.8617869e-07 -1.0522907e-08 -6.0807524e-07 -5.3993792e-07 -1590.7675 0 Loop time of 2.47728 on 1 procs for 1001 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 = -1590.76135637 -1590.76748727 -1590.76748727 Force two-norm initial, final = 4.09395 1.18819e-09 Force max component initial, final = 3.58311 6.98959e-10 Final line search alpha, max atom move = 1 6.98959e-10 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9331 | 1.9331 | 1.9331 | 0.0 | 78.03 Neigh | 0.19795 | 0.19795 | 0.19795 | 0.0 | 7.99 Comm | 0.095155 | 0.095155 | 0.095155 | 0.0 | 3.84 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0011249 | 0.0011249 | 0.0011249 | 0.0 | 0.05 Other | | 0.2497 | | | 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: 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 = 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 : 1984948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984948 -1591.1438 -1591.1438 -1645.5537 1296.2483 -1837.0169 -4395.8924 -1591.1438 0 1985000 -1591.1563 -1591.1563 -674.87665 -631.85856 -517.46019 -875.31119 -1591.1563 0 1985100 -1591.1568 -1591.1568 8.9494782 -22.45548 -100.44368 149.7476 -1591.1568 0 1985200 -1591.1568 -1591.1568 -0.48749126 5.9206494 -5.7130258 -1.6700974 -1591.1568 0 1985300 -1591.1568 -1591.1568 0.74702557 4.2742154 -0.26437501 -1.7687637 -1591.1568 0 1985400 -1591.1568 -1591.1568 0.051183946 -0.011326084 -0.010438407 0.17531633 -1591.1568 0 1985500 -1591.1568 -1591.1568 -0.37405591 -0.42541656 -0.41499766 -0.28175351 -1591.1568 0 1985600 -1591.1568 -1591.1568 0.042938533 0.053471131 0.13600999 -0.060665524 -1591.1568 0 1985700 -1591.1568 -1591.1568 -0.00045118659 0.11465312 -0.067776937 -0.048229738 -1591.1568 0 1985800 -1591.1568 -1591.1568 -0.00010605928 1.2953843e-05 -7.0714484e-05 -0.00026041721 -1591.1568 0 1985900 -1591.1568 -1591.1568 7.8285416e-07 -1.2452476e-06 1.3285907e-06 2.2652194e-06 -1591.1568 0 1985985 -1591.1568 -1591.1568 5.2002712e-08 9.7843004e-08 -1.9127401e-08 7.7292534e-08 -1591.1568 0 Loop time of 2.19612 on 1 procs for 1037 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 = -1591.14384458 -1591.1568286 -1591.1568286 Force two-norm initial, final = 5.87091 1.61613e-10 Force max component initial, final = 5.05281 1.12438e-10 Final line search alpha, max atom move = 1 1.12438e-10 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6474 | 1.6474 | 1.6474 | 0.0 | 75.02 Neigh | 0.28146 | 0.28146 | 0.28146 | 0.0 | 12.82 Comm | 0.082318 | 0.082318 | 0.082318 | 0.0 | 3.75 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.05 Other | | 0.1836 | | | 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: 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 = 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 : 1985985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1985985 -1591.6256 -1591.6256 -2068.7097 1707.232 -2448.6099 -5464.751 -1591.6256 0 1986000 -1591.643 -1591.643 -493.77314 317.34292 234.43779 -2033.1001 -1591.643 0 1986100 -1591.646 -1591.646 5.0168624 147.13156 -177.85952 45.778543 -1591.646 0 1986200 -1591.646 -1591.646 -1.9080525 -2.1483549 -2.0620572 -1.5137455 -1591.646 0 1986300 -1591.646 -1591.646 -2.0744797 -14.356963 -12.054386 20.18791 -1591.646 0 1986400 -1591.646 -1591.646 1.0789156 1.3290533 1.2361927 0.67150084 -1591.646 0 1986500 -1591.646 -1591.646 0.18092577 0.081413097 0.18929592 0.27206829 -1591.646 0 1986600 -1591.646 -1591.646 0.17316722 0.32133525 0.053530147 0.14463626 -1591.646 0 1986700 -1591.646 -1591.646 0.070055348 0.18933977 0.37262488 -0.35179861 -1591.646 0 1986800 -1591.646 -1591.646 -0.042079021 0.022871765 -0.077619056 -0.071489772 -1591.646 0 1986900 -1591.646 -1591.646 -0.00067577437 -0.0012525269 0.002245241 -0.0030200372 -1591.646 0 1987000 -1591.646 -1591.646 -0.0035683413 -0.010205204 -0.0021472859 0.001647466 -1591.646 0 1987100 -1591.646 -1591.646 -3.3532747e-05 9.885338e-05 -0.00043117347 0.00023172185 -1591.646 0 1987200 -1591.646 -1591.646 2.4729346e-10 -3.0588633e-08 4.8499498e-08 -1.7168985e-08 -1591.646 0 1987216 -1591.646 -1591.646 1.0045379e-07 1.2589332e-07 8.3087093e-08 9.2380969e-08 -1591.646 0 Loop time of 2.20137 on 1 procs for 1231 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 = -1591.62560042 -1591.64604112 -1591.64604112 Force two-norm initial, final = 7.39766 2.64355e-10 Force max component initial, final = 6.28037 1.44639e-10 Final line search alpha, max atom move = 1 1.44639e-10 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6944 | 1.6944 | 1.6944 | 0.0 | 76.97 Neigh | 0.22281 | 0.22281 | 0.22281 | 0.0 | 10.12 Comm | 0.087689 | 0.087689 | 0.087689 | 0.0 | 3.98 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.0012519 | 0.0012519 | 0.0012519 | 0.0 | 0.06 Other | | 0.1949 | | | 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: 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 = 189 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 : 1987216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987216 -1592.1644 -1592.1644 -2361.6638 2159.5517 -3030.005 -6214.5381 -1592.1644 0 1987300 -1592.1896 -1592.1896 -58.553072 33.24026 -78.11402 -130.78546 -1592.1896 0 1987400 -1592.19 -1592.19 -4.4056359 -4.4965986 -1.9385174 -6.7817919 -1592.19 0 1987500 -1592.19 -1592.19 -11.936808 -13.724994 7.758241 -29.843671 -1592.19 0 1987600 -1592.19 -1592.19 -1.4996973 -1.3747092 0.25833756 -3.3827204 -1592.19 0 1987700 -1592.19 -1592.19 -0.32881429 -0.082022521 -0.45674019 -0.44768017 -1592.19 0 1987800 -1592.19 -1592.19 0.048777971 0.093229117 -0.03212471 0.085229507 -1592.19 0 1987900 -1592.19 -1592.19 0.00011808749 -0.0022197427 0.0024438386 0.00013016655 -1592.19 0 1987992 -1592.19 -1592.19 3.0473345e-07 1.2624878e-07 4.3117352e-07 3.5677807e-07 -1592.19 0 Loop time of 1.72146 on 1 procs for 776 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 = -1592.16436979 -1592.19000068 -1592.19000068 Force two-norm initial, final = 8.57765 5.79556e-09 Force max component initial, final = 7.1406 1.18445e-09 Final line search alpha, max atom move = 1 1.18445e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2481 | 1.2481 | 1.2481 | 0.0 | 72.50 Neigh | 0.26839 | 0.26839 | 0.26839 | 0.0 | 15.59 Comm | 0.061975 | 0.061975 | 0.061975 | 0.0 | 3.60 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.05 Other | | 0.142 | | | 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: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 216 Dangerous builds = 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 : 1987992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987992 -1592.6887 -1592.6887 -2188.547 2696.6171 -3538.1101 -5724.148 -1592.6887 0 1988000 -1592.7048 -1592.7048 269.94589 250.52334 342.54729 216.76703 -1592.7048 0 1988100 -1592.712 -1592.712 14.615034 0.85775671 17.905657 25.081689 -1592.712 0 1988200 -1592.7121 -1592.7121 0.17561766 0.63949198 14.305847 -14.418486 -1592.7121 0 1988300 -1592.7121 -1592.7121 -1.8308879 -0.93679886 -5.0747444 0.51887968 -1592.7121 0 1988400 -1592.7121 -1592.7121 -1.6320262 -2.2078617 -1.8921227 -0.79609425 -1592.7121 0 1988500 -1592.7121 -1592.7121 -0.52789562 -0.02739948 -0.62299061 -0.93329676 -1592.7121 0 1988600 -1592.7121 -1592.7121 0.0058504698 -0.0058968945 -0.21735531 0.24080362 -1592.7121 0 1988631 -1592.7121 -1592.7121 0.20780154 0.22867943 0.20939511 0.18533008 -1592.7121 0 Loop time of 1.3448 on 1 procs for 639 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 = -1592.68874627 -1592.71214955 -1592.71214955 Force two-norm initial, final = 8.56225 0.000500574 Force max component initial, final = 6.57563 0.000262587 Final line search alpha, max atom move = 1 0.000262587 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89821 | 0.89821 | 0.89821 | 0.0 | 66.79 Neigh | 0.26459 | 0.26459 | 0.26459 | 0.0 | 19.67 Comm | 0.047477 | 0.047477 | 0.047477 | 0.0 | 3.53 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.05 Other | | 0.1337 | | | 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: 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 = 222 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 : 1988631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988631 -1593.0834 -1593.0834 -1597.4193 3305.6388 -3873.4275 -4224.4694 -1593.0834 0 1988700 -1593.0966 -1593.0966 -17.57008 -84.223797 -34.152332 65.665887 -1593.0966 0 1988800 -1593.0967 -1593.0967 0.063210542 0.64806884 0.68811389 -1.1465511 -1593.0967 0 1988900 -1593.0967 -1593.0967 -4.8472216 -6.8324359 -5.8986099 -1.810619 -1593.0967 0 1988953 -1593.0968 -1593.0968 0.13360855 0.053965689 0.082877288 0.26398267 -1593.0968 0 Loop time of 0.669108 on 1 procs for 322 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 = -1593.08338225 -1593.09675028 -1593.09675028 Force two-norm initial, final = 7.74152 0.000486693 Force max component initial, final = 4.85186 0.000303202 Final line search alpha, max atom move = 1 0.000303202 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4198 | 0.4198 | 0.4198 | 0.0 | 62.74 Neigh | 0.17042 | 0.17042 | 0.17042 | 0.0 | 25.47 Comm | 0.026861 | 0.026861 | 0.026861 | 0.0 | 4.01 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.05 Other | | 0.05162 | | | 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 = 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 : 1988953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988953 -1593.199 -1593.199 -436.73488 3811.5426 -3962.8324 -1158.9149 -1593.199 0 1989000 -1593.2011 -1593.2011 -13.477409 -46.617428 -5.4445412 11.629741 -1593.2011 0 1989100 -1593.2012 -1593.2012 -6.7956113 -4.1985356 -0.41977834 -15.76852 -1593.2012 0 1989200 -1593.2012 -1593.2012 1.1990472 1.5505673 2.9379802 -0.89140602 -1593.2012 0 1989300 -1593.2012 -1593.2012 -0.40324544 -0.57394856 -0.49300733 -0.14278044 -1593.2012 0 1989400 -1593.2012 -1593.2012 -0.081517254 -0.095203558 -0.24060399 0.091255782 -1593.2012 0 1989500 -1593.2012 -1593.2012 0.015360704 0.012011287 0.016097829 0.017972995 -1593.2012 0 1989600 -1593.2012 -1593.2012 -0.0011630175 0.017087012 0.0029762839 -0.023552348 -1593.2012 0 1989700 -1593.2012 -1593.2012 8.3560415e-06 6.8454332e-05 -0.00019304907 0.00014966286 -1593.2012 0 1989747 -1593.2012 -1593.2012 8.940846e-07 6.5631629e-08 -2.2624939e-06 4.8791161e-06 -1593.2012 0 Loop time of 1.62995 on 1 procs for 794 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 = -1593.19903238 -1593.20117152 -1593.20117152 Force two-norm initial, final = 6.46561 6.21042e-09 Force max component initial, final = 4.5507 5.60298e-09 Final line search alpha, max atom move = 1 5.60298e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2789 | 1.2789 | 1.2789 | 0.0 | 78.47 Neigh | 0.15352 | 0.15352 | 0.15352 | 0.0 | 9.42 Comm | 0.058211 | 0.058211 | 0.058211 | 0.0 | 3.57 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.05 Other | | 0.1382 | | | 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: 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 = 118 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1989747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989747 -1592.8941 -1592.8941 1304.7767 4119.1179 -3706.4592 3501.6715 -1592.8941 0 1989800 -1592.903 -1592.903 -272.30447 -338.47728 -240.93435 -237.50178 -1592.903 0 1989900 -1592.9032 -1592.9032 -2.1098621 -0.40565613 -5.8868508 -0.037079462 -1592.9032 0 1990000 -1592.9032 -1592.9032 1.0015693 -0.44730068 9.2055135 -5.753505 -1592.9032 0 1990100 -1592.9032 -1592.9032 0.59609354 4.8545143 -4.1336697 1.067436 -1592.9032 0 1990200 -1592.9032 -1592.9032 0.10962633 0.75554507 -0.27067415 -0.15599193 -1592.9032 0 1990300 -1592.9032 -1592.9032 0.020935632 0.023234846 0.019530293 0.020041755 -1592.9032 0 1990400 -1592.9032 -1592.9032 0.0034730613 -0.0054546344 0.01058841 0.0052854088 -1592.9032 0 1990500 -1592.9032 -1592.9032 0.00024012239 0.00023722076 0.00023677025 0.00024637614 -1592.9032 0 1990505 -1592.9032 -1592.9032 -3.3399799e-06 -3.2155762e-07 -7.1331129e-06 -2.5652692e-06 -1592.9032 0 Loop time of 1.72272 on 1 procs for 758 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 = -1592.89406582 -1592.90316785 -1592.90316785 Force two-norm initial, final = 7.62741 2.37357e-07 Force max component initial, final = 4.72998 5.15178e-08 Final line search alpha, max atom move = 1 5.15178e-08 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2284 | 1.2284 | 1.2284 | 0.0 | 71.31 Neigh | 0.22784 | 0.22784 | 0.22784 | 0.0 | 13.23 Comm | 0.079027 | 0.079027 | 0.079027 | 0.0 | 4.59 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.05 Other | | 0.1864 | | | 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: 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 = 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 : 1990505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990505 -1592.1163 -1592.1163 3360.023 4090.2505 -3094.0241 9083.8427 -1592.1163 0 1990600 -1592.1675 -1592.1675 -150.2546 -108.6635 -220.66855 -121.43177 -1592.1675 0 1990700 -1592.1676 -1592.1676 -4.0078726 -3.2224856 -7.5927431 -1.2083892 -1592.1676 0 1990800 -1592.1676 -1592.1676 -0.69320215 -8.321696 15.227774 -8.9856843 -1592.1676 0 1990900 -1592.1676 -1592.1676 2.4422064 8.4651452 -6.8489617 5.7104356 -1592.1676 0 1991000 -1592.1676 -1592.1676 -2.1153479 -1.6749623 -3.8897898 -0.78129176 -1592.1676 0 1991100 -1592.1676 -1592.1676 0.040134602 -0.79055477 -0.20210165 1.1130602 -1592.1676 0 1991200 -1592.1676 -1592.1676 -0.049848288 -0.33735901 0.37964229 -0.19182814 -1592.1676 0 1991300 -1592.1676 -1592.1676 -0.036299209 -0.049858203 1.329529e-05 -0.05905272 -1592.1676 0 1991400 -1592.1676 -1592.1676 -0.0006045913 -0.0033524817 0.0008336955 0.00070501229 -1592.1676 0 1991500 -1592.1676 -1592.1676 -0.00020377891 -0.0002426134 -0.00022076337 -0.00014795997 -1592.1676 0 1991600 -1592.1676 -1592.1676 -2.6174073e-07 -1.6767709e-05 -1.6202717e-05 3.2185204e-05 -1592.1676 0 1991627 -1592.1676 -1592.1676 2.139814e-06 7.1152529e-06 -2.2690244e-06 1.5732136e-06 -1592.1676 0 Loop time of 2.39126 on 1 procs for 1122 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 = -1592.1163359 -1592.16761212 -1592.16761212 Force two-norm initial, final = 12.397 8.90549e-09 Force max component initial, final = 10.4321 8.17263e-09 Final line search alpha, max atom move = 1 8.17263e-09 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8838 | 1.8838 | 1.8838 | 0.0 | 78.78 Neigh | 0.22487 | 0.22487 | 0.22487 | 0.0 | 9.40 Comm | 0.073099 | 0.073099 | 0.073099 | 0.0 | 3.06 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0012426 | 0.0012426 | 0.0012426 | 0.0 | 0.05 Other | | 0.208 | | | 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: 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 = 204 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1991627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991627 -1590.9568 -1590.9568 5150.0686 3512.176 -2337.4382 14275.468 -1590.9568 0 1991700 -1591.0712 -1591.0712 -408.18803 -297.37661 2.5150293 -929.7025 -1591.0712 0 1991800 -1591.0741 -1591.0741 -18.3488 -7.3849199 -46.093117 -1.5683632 -1591.0741 0 1991900 -1591.0741 -1591.0741 -3.4846903 30.517557 -2.4605165 -38.511111 -1591.0741 0 1992000 -1591.0741 -1591.0741 -17.873374 -26.205007 -5.9972265 -21.417887 -1591.0741 0 1992100 -1591.0741 -1591.0741 2.2832045 1.1610938 3.0860625 2.6024571 -1591.0741 0 1992200 -1591.0741 -1591.0741 0.10487234 -0.31221567 -0.0030954494 0.62992814 -1591.0741 0 1992300 -1591.0741 -1591.0741 0.032191723 0.072325109 -0.07339677 0.09764683 -1591.0741 0 1992400 -1591.0741 -1591.0741 0.0050218867 0.018123098 -0.0063640001 0.0033065618 -1591.0741 0 1992500 -1591.0741 -1591.0741 0.0018146006 0.0016075581 0.0031821688 0.00065407477 -1591.0741 0 1992600 -1591.0741 -1591.0741 9.702541e-05 0.0004395142 0.00034970012 -0.00049813808 -1591.0741 0 1992700 -1591.0741 -1591.0741 3.7546299e-07 7.0340691e-06 -5.7076403e-06 -2.0003988e-07 -1591.0741 0 1992760 -1591.0741 -1591.0741 -5.0557295e-08 2.7560885e-07 -4.3703831e-07 9.7575779e-09 -1591.0741 0 Loop time of 2.16979 on 1 procs for 1133 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 = -1590.9568247 -1591.07414879 -1591.07414879 Force two-norm initial, final = 17.8058 5.97626e-10 Force max component initial, final = 16.3991 5.02347e-10 Final line search alpha, max atom move = 1 5.02347e-10 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5604 | 1.5604 | 1.5604 | 0.0 | 71.92 Neigh | 0.34136 | 0.34136 | 0.34136 | 0.0 | 15.73 Comm | 0.083086 | 0.083086 | 0.083086 | 0.0 | 3.83 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.06 Other | | 0.1835 | | | 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: 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 = 273 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 : 1992760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1992760 -1589.5984 -1589.5984 6320.9478 2643.0259 -1580.9353 17900.753 -1589.5984 0 1992800 -1589.7616 -1589.7616 -1508.9565 -2331.9446 -181.93368 -2012.9913 -1589.7616 0 1992900 -1589.7721 -1589.7721 -9.8433321 -12.175442 -1.4637625 -15.890792 -1589.7721 0 1993000 -1589.7722 -1589.7722 -0.80431945 -5.2684523 13.529557 -10.674063 -1589.7722 0 1993100 -1589.7722 -1589.7722 -1.2301777 -5.3257403 19.567395 -17.932188 -1589.7722 0 1993200 -1589.7722 -1589.7722 -0.20681781 -0.54626417 -0.64168954 0.56750027 -1589.7722 0 1993243 -1589.7722 -1589.7722 0.076833333 -0.028460789 0.1186406 0.14032019 -1589.7722 0 Loop time of 1.2938 on 1 procs for 483 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 = -1589.59839353 -1589.77219035 -1589.77219035 Force two-norm initial, final = 21.7585 0.000214702 Force max component initial, final = 20.5729 0.000161247 Final line search alpha, max atom move = 1 0.000161247 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85231 | 0.85231 | 0.85231 | 0.0 | 65.88 Neigh | 0.2876 | 0.2876 | 0.2876 | 0.0 | 22.23 Comm | 0.055577 | 0.055577 | 0.055577 | 0.0 | 4.30 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.04 Other | | 0.09768 | | | 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: 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 = 204 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 : 1993243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1993243 -1588.2065 -1588.2065 6771.2458 1685.2212 -980.46686 19608.983 -1588.2065 0 1993300 -1588.3995 -1588.3995 -451.63575 -310.72382 -1880.9833 836.79992 -1588.3995 0 1993400 -1588.4075 -1588.4075 -31.339027 -117.69575 -6.0480167 29.72668 -1588.4075 0 1993500 -1588.4077 -1588.4077 3.2479057 0.63455503 4.1272822 4.9818798 -1588.4077 0 1993600 -1588.4078 -1588.4078 7.7431035 8.3151817 5.8315734 9.0825553 -1588.4078 0 1993700 -1588.4078 -1588.4078 4.3021798 4.0153565 6.8801876 2.0109951 -1588.4078 0 1993775 -1588.4078 -1588.4078 -0.0071944017 -0.034941497 0.020592943 -0.0072346512 -1588.4078 0 Loop time of 1.57756 on 1 procs for 532 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 = -1588.20651876 -1588.40776172 -1588.40776172 Force two-norm initial, final = 23.6041 6.27532e-05 Force max component initial, final = 22.5487 4.021e-05 Final line search alpha, max atom move = 1 4.021e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94203 | 0.94203 | 0.94203 | 0.0 | 59.71 Neigh | 0.47976 | 0.47976 | 0.47976 | 0.0 | 30.41 Comm | 0.052242 | 0.052242 | 0.052242 | 0.0 | 3.31 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.04 Other | | 0.1028 | | | 6.52 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: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 292 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1993775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1993775 -1586.8925 -1586.8925 6581.22 725.72818 -562.49453 19580.426 -1586.8925 0 1993800 -1587.0684 -1587.0684 1676.1129 -636.66065 4795.5314 869.46789 -1587.0684 0 1993900 -1587.0864 -1587.0864 -293.17272 228.43997 -681.01589 -426.94225 -1587.0864 0 1994000 -1587.0876 -1587.0876 -6.4449126 1.5574391 -19.773267 -1.1189098 -1587.0876 0 1994100 -1587.0876 -1587.0876 -0.94902676 -5.7979346 1.9815455 0.96930878 -1587.0876 0 1994200 -1587.0876 -1587.0876 -3.9562007 -7.1478652 -2.8937532 -1.8269836 -1587.0876 0 1994300 -1587.0876 -1587.0876 -0.084540088 -0.00093783743 -0.18850495 -0.064177474 -1587.0876 0 1994400 -1587.0876 -1587.0876 -0.000984847 -0.00066610505 -0.00099788061 -0.0012905553 -1587.0876 0 1994500 -1587.0876 -1587.0876 -9.474159e-06 -6.5863479e-06 -1.2812077e-05 -9.0240524e-06 -1587.0876 0 1994591 -1587.0876 -1587.0876 -1.1008346e-07 -1.7345177e-07 -4.5082306e-08 -1.117163e-07 -1587.0876 0 Loop time of 1.82272 on 1 procs for 816 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 = -1586.89252771 -1587.08759696 -1587.08759696 Force two-norm initial, final = 23.4734 3.25324e-10 Force max component initial, final = 22.5302 1.99734e-10 Final line search alpha, max atom move = 1 1.99734e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.258 | 1.258 | 1.258 | 0.0 | 69.02 Neigh | 0.32314 | 0.32314 | 0.32314 | 0.0 | 17.73 Comm | 0.075936 | 0.075936 | 0.075936 | 0.0 | 4.17 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.05 Other | | 0.1645 | | | 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: 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 = 237 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1994591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1994591 -1585.7001 -1585.7001 6104.5401 75.345463 -295.17299 18533.448 -1585.7001 0 1994600 -1585.8348 -1585.8348 -5294.7239 -8159.2241 -10998.569 3273.6214 -1585.8348 0 1994700 -1585.8712 -1585.8712 -102.55771 305.34425 28.26342 -641.28079 -1585.8712 0 1994800 -1585.8721 -1585.8721 -9.1848352 -15.152524 -35.544381 23.142399 -1585.8721 0 1994900 -1585.8722 -1585.8722 -8.7106979 32.249107 -43.791719 -14.589482 -1585.8722 0 1995000 -1585.8722 -1585.8722 6.9230687 2.3478128 14.185815 4.2355785 -1585.8722 0 1995100 -1585.8722 -1585.8722 5.643273 3.8221867 8.108379 4.9992534 -1585.8722 0 1995200 -1585.8722 -1585.8722 0.039628517 0.088509698 -0.057219581 0.087595434 -1585.8722 0 1995300 -1585.8722 -1585.8722 -0.00095362647 0.028820409 -0.10583475 0.074153456 -1585.8722 0 1995400 -1585.8722 -1585.8722 -0.00010556461 -0.00019549985 -1.6785135e-05 -0.00010440885 -1585.8722 0 1995500 -1585.8722 -1585.8722 7.9348377e-06 1.9447406e-06 5.2390832e-06 1.6620689e-05 -1585.8722 0 1995539 -1585.8722 -1585.8722 -1.6467999e-09 1.5704838e-07 7.8472016e-08 -2.4046079e-07 -1585.8722 0 Loop time of 2.14242 on 1 procs for 948 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 = -1585.7000512 -1585.87218919 -1585.87218919 Force two-norm initial, final = 22.1829 3.98494e-10 Force max component initial, final = 21.3392 2.7685e-10 Final line search alpha, max atom move = 1 2.7685e-10 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5001 | 1.5001 | 1.5001 | 0.0 | 70.02 Neigh | 0.33088 | 0.33088 | 0.33088 | 0.0 | 15.44 Comm | 0.087051 | 0.087051 | 0.087051 | 0.0 | 4.06 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.05 Other | | 0.2231 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 269 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 : 1995539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1995539 -1584.6492 -1584.6492 5550.9941 -179.71638 -112.41476 16945.113 -1584.6492 0 1995600 -1584.7864 -1584.7864 -118.54428 -637.55642 202.01495 79.908624 -1584.7864 0 1995700 -1584.7916 -1584.7916 11.812215 19.061845 4.7107741 11.664026 -1584.7916 0 1995800 -1584.7916 -1584.7916 -4.7083306 0.23778362 -1.8784175 -12.484358 -1584.7916 0 1995900 -1584.7917 -1584.7917 1.0440464 21.247478 -4.1096551 -14.005684 -1584.7917 0 1996000 -1584.7917 -1584.7917 0.28035225 -0.50618429 -0.2783332 1.6255742 -1584.7917 0 1996100 -1584.7917 -1584.7917 2.5839367 2.3298738 0.31969487 5.1022414 -1584.7917 0 1996200 -1584.7917 -1584.7917 -0.012122925 -0.012026163 -0.0075774498 -0.016765163 -1584.7917 0 1996300 -1584.7917 -1584.7917 -0.0015377277 -0.0023687311 -0.0020177716 -0.00022668051 -1584.7917 0 1996400 -1584.7917 -1584.7917 -0.00099745463 -0.0010019491 -0.0012333298 -0.00075708497 -1584.7917 0 1996500 -1584.7917 -1584.7917 -0.00036923582 -0.00029577301 -0.00040845252 -0.00040348193 -1584.7917 0 1996600 -1584.7917 -1584.7917 -0.00024247935 0.0021316406 -0.0026232206 -0.00023585805 -1584.7917 0 1996700 -1584.7917 -1584.7917 5.5464762e-07 -1.052297e-07 6.5903815e-07 1.1101344e-06 -1584.7917 0 1996710 -1584.7917 -1584.7917 -3.9446007e-08 -1.5850822e-07 2.5609977e-07 -2.1592957e-07 -1584.7917 0 Loop time of 2.51647 on 1 procs for 1171 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 = -1584.64920906 -1584.79165136 -1584.79165136 Force two-norm initial, final = 20.2624 6.85914e-10 Force max component initial, final = 19.5224 2.95207e-10 Final line search alpha, max atom move = 1 2.95207e-10 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8722 | 1.8722 | 1.8722 | 0.0 | 74.40 Neigh | 0.29749 | 0.29749 | 0.29749 | 0.0 | 11.82 Comm | 0.10243 | 0.10243 | 0.10243 | 0.0 | 4.07 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.01 Modify | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 0.05 Other | | 0.2427 | | | 9.65 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: 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 = 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 : 1996710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1996710 -1583.7454 -1583.7454 4833.7259 -470.77035 17.690724 14954.257 -1583.7454 0 1996800 -1583.8549 -1583.8549 29.53115 75.11255 6.7921573 6.6887442 -1583.8549 0 1996900 -1583.8564 -1583.8564 -36.070098 -45.076176 -19.765449 -43.368668 -1583.8564 0 1997000 -1583.8564 -1583.8564 -6.4788711 -22.367782 -5.7343704 8.665539 -1583.8564 0 1997100 -1583.8564 -1583.8564 -4.4552047 -12.384156 0.46453701 -1.4459951 -1583.8564 0 1997200 -1583.8564 -1583.8564 0.74605008 0.47120879 0.48387279 1.2830687 -1583.8564 0 1997300 -1583.8564 -1583.8564 0.48459752 1.0113127 -0.024434132 0.46691395 -1583.8564 0 1997400 -1583.8564 -1583.8564 0.24944344 0.060373668 0.59859627 0.08936039 -1583.8564 0 1997500 -1583.8564 -1583.8564 0.27454586 0.21423146 0.34640349 0.26300263 -1583.8564 0 1997600 -1583.8564 -1583.8564 -0.0031631483 -0.0019950276 -0.0065532535 -0.00094116382 -1583.8564 0 1997700 -1583.8564 -1583.8564 3.8297847e-06 -4.907572e-05 0.00011354788 -5.298281e-05 -1583.8564 0 1997800 -1583.8564 -1583.8564 -1.460261e-07 -7.7638812e-07 4.315764e-07 -9.3266575e-08 -1583.8564 0 1997815 -1583.8564 -1583.8564 8.5697936e-06 8.712484e-06 6.7619246e-06 1.0234972e-05 -1583.8564 0 Loop time of 2.40836 on 1 procs for 1105 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 = -1583.74538955 -1583.85638807 -1583.85638807 Force two-norm initial, final = 17.8784 1.74597e-08 Force max component initial, final = 17.2389 1.17985e-08 Final line search alpha, max atom move = 1 1.17985e-08 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8019 | 1.8019 | 1.8019 | 0.0 | 74.82 Neigh | 0.32546 | 0.32546 | 0.32546 | 0.0 | 13.51 Comm | 0.076609 | 0.076609 | 0.076609 | 0.0 | 3.18 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 0.05 Other | | 0.2029 | | | 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: 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 = 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 : 1997815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1997815 -1582.982 -1582.982 4046.5828 -648.40913 5.7589862 12782.398 -1582.982 0 1997900 -1583.0624 -1583.0624 -25.992921 83.096985 16.688451 -177.7642 -1583.0624 0 1998000 -1583.0638 -1583.0638 -29.091257 -52.015673 -42.015637 6.7575373 -1583.0638 0 1998100 -1583.064 -1583.064 5.0602443 11.116241 -1.0968503 5.1613425 -1583.064 0 1998200 -1583.064 -1583.064 4.3943499 3.7242328 10.022013 -0.5631961 -1583.064 0 1998300 -1583.064 -1583.064 0.077552203 0.1507551 0.045371958 0.036529557 -1583.064 0 1998353 -1583.064 -1583.064 -0.098568996 0.1705944 -0.1219412 -0.34436018 -1583.064 0 Loop time of 1.17276 on 1 procs for 538 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 = -1582.9819692 -1583.06400624 -1583.06400624 Force two-norm initial, final = 15.2903 0.000643447 Force max component initial, final = 14.7431 0.000397181 Final line search alpha, max atom move = 1 0.000397181 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82737 | 0.82737 | 0.82737 | 0.0 | 70.55 Neigh | 0.2024 | 0.2024 | 0.2024 | 0.0 | 17.26 Comm | 0.041075 | 0.041075 | 0.041075 | 0.0 | 3.50 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.05 Other | | 0.1012 | | | 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: 59444 ave 59444 max 59444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59444 Ave neighs/atom = 512.448 Neighbor list builds = 190 Dangerous builds = 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 : 1998353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1998353 -1582.3502 -1582.3502 3342.0437 -669.59436 29.331384 10666.394 -1582.3502 0 1998400 -1582.4051 -1582.4051 -1777.6706 -1373.3677 -1744.7705 -2214.8737 -1582.4051 0 1998500 -1582.4078 -1582.4078 54.385514 -64.163864 80.742139 146.57827 -1582.4078 0 1998600 -1582.4079 -1582.4079 -6.5121943 3.9880331 -12.366638 -11.157978 -1582.4079 0 1998700 -1582.4079 -1582.4079 6.3093773 10.82086 6.3713021 1.7359696 -1582.4079 0 1998800 -1582.4079 -1582.4079 -0.41357335 -0.21284466 -0.66261851 -0.36525688 -1582.4079 0 1998900 -1582.4079 -1582.4079 -0.091874914 -0.12151218 -0.039817727 -0.11429483 -1582.4079 0 1999000 -1582.4079 -1582.4079 -0.0068620088 0.037536801 -0.021007617 -0.03711521 -1582.4079 0 1999044 -1582.4079 -1582.4079 0.0082645033 -0.0088984157 0.0108878 0.022804126 -1582.4079 0 Loop time of 1.92595 on 1 procs for 691 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 = -1582.35016101 -1582.40787435 -1582.40787435 Force two-norm initial, final = 12.7634 3.88305e-05 Force max component initial, final = 12.3082 2.63143e-05 Final line search alpha, max atom move = 1 2.63143e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.208 | 1.208 | 1.208 | 0.0 | 62.72 Neigh | 0.47536 | 0.47536 | 0.47536 | 0.0 | 24.68 Comm | 0.075996 | 0.075996 | 0.075996 | 0.0 | 3.95 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.04 Other | | 0.1657 | | | 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: 59444 ave 59444 max 59444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59444 Ave neighs/atom = 512.448 Neighbor list builds = 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 : 1999044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1999044 -1581.8432 -1581.8432 2605.4135 -731.89163 -17.361401 8565.4937 -1581.8432 0 1999100 -1581.8795 -1581.8795 56.717056 -65.193532 123.2744 112.0703 -1581.8795 0 1999200 -1581.881 -1581.881 -22.065248 -8.011172 -47.130004 -11.054566 -1581.881 0 1999300 -1581.881 -1581.881 -12.543326 -21.52971 -8.4648717 -7.6353956 -1581.881 0 1999400 -1581.881 -1581.881 -0.0092634836 -0.81754455 0.7456047 0.044149395 -1581.881 0 1999500 -1581.881 -1581.881 -0.09570823 -0.12182607 -0.049541986 -0.11575664 -1581.881 0 1999600 -1581.881 -1581.881 0.020057796 0.050221896 0.020965827 -0.011014336 -1581.881 0 1999700 -1581.881 -1581.881 0.00035806778 0.00042755675 0.0005517748 9.487181e-05 -1581.881 0 1999800 -1581.881 -1581.881 1.0254711e-06 -1.1304838e-05 -7.0493543e-06 2.1430606e-05 -1581.881 0 1999825 -1581.881 -1581.881 -7.9423277e-08 2.8082676e-07 -9.7098752e-09 -5.0938671e-07 -1581.881 0 Loop time of 1.48998 on 1 procs for 781 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 = -1581.84319643 -1581.88100854 -1581.88100854 Force two-norm initial, final = 10.2647 6.86196e-10 Force max component initial, final = 9.88785 5.88028e-10 Final line search alpha, max atom move = 1 5.88028e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0439 | 1.0439 | 1.0439 | 0.0 | 70.06 Neigh | 0.25163 | 0.25163 | 0.25163 | 0.0 | 16.89 Comm | 0.056347 | 0.056347 | 0.056347 | 0.0 | 3.78 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.05 Other | | 0.1371 | | | 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: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 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 : 1999825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1999825 -1581.4538 -1581.4538 2018.4424 -542.0606 -9.6193665 6607.0072 -1581.4538 0 1999900 -1581.4761 -1581.4761 29.195022 40.087047 37.037574 10.460446 -1581.4761 0 2000000 -1581.4765 -1581.4765 21.221928 72.69499 -50.355201 41.325994 -1581.4765 0 2000100 -1581.4765 -1581.4765 4.3638329 -6.7504101 12.089098 7.7528104 -1581.4765 0 2000200 -1581.4765 -1581.4765 -1.5980504 1.3080581 -2.4752646 -3.6269448 -1581.4765 0 2000300 -1581.4765 -1581.4765 -1.0456742 -0.83799602 1.1884569 -3.4874834 -1581.4765 0 2000400 -1581.4765 -1581.4765 -0.18137041 -0.47336478 -0.10776553 0.037019071 -1581.4765 0 2000500 -1581.4765 -1581.4765 -0.012356562 -0.015554856 -0.0022921931 -0.019222637 -1581.4765 0 2000600 -1581.4765 -1581.4765 2.1728086e-05 7.0340105e-05 6.1839548e-05 -6.6995396e-05 -1581.4765 0 2000657 -1581.4765 -1581.4765 -3.5393379e-07 -2.0725049e-06 2.4376264e-06 -1.4269229e-06 -1581.4765 0 Loop time of 1.64656 on 1 procs for 832 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 = -1581.4538177 -1581.4765493 -1581.4765493 Force two-norm initial, final = 7.91274 1.2694e-08 Force max component initial, final = 7.62947 2.81551e-09 Final line search alpha, max atom move = 1 2.81551e-09 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1933 | 1.1933 | 1.1933 | 0.0 | 72.47 Neigh | 0.22494 | 0.22494 | 0.22494 | 0.0 | 13.66 Comm | 0.099507 | 0.099507 | 0.099507 | 0.0 | 6.04 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.05 Other | | 0.1277 | | | 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: 59414 ave 59414 max 59414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59414 Ave neighs/atom = 512.19 Neighbor list builds = 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 : 2000657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2000657 -1581.1759 -1581.1759 1444.9232 -392.00184 55.115341 4671.656 -1581.1759 0 2000700 -1581.187 -1581.187 -657.19455 -759.93544 -419.68534 -791.96287 -1581.187 0 2000800 -1581.1876 -1581.1876 34.742005 55.593133 27.724307 20.908575 -1581.1876 0 2000900 -1581.1876 -1581.1876 -13.547925 -4.4695558 -27.466751 -8.7074671 -1581.1876 0 2001000 -1581.1876 -1581.1876 0.012080397 0.80852033 0.62524985 -1.397529 -1581.1876 0 2001100 -1581.1876 -1581.1876 -0.15210031 0.43272383 -0.50547506 -0.38354969 -1581.1876 0 2001200 -1581.1876 -1581.1876 0.011080325 0.01728775 0.0075784881 0.008374736 -1581.1876 0 2001300 -1581.1876 -1581.1876 0.00043044186 0.0062461963 -0.0015369249 -0.0034179458 -1581.1876 0 2001400 -1581.1876 -1581.1876 -2.6204206e-07 4.8962638e-06 -5.7487995e-06 6.6409558e-08 -1581.1876 0 2001419 -1581.1876 -1581.1876 -0.00019660861 -0.00037916822 -2.2437958e-05 -0.00018821966 -1581.1876 0 Loop time of 1.94095 on 1 procs for 762 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 = -1581.17594224 -1581.18764411 -1581.18764411 Force two-norm initial, final = 5.59729 4.9041e-07 Force max component initial, final = 5.39599 4.38045e-07 Final line search alpha, max atom move = 1 4.38045e-07 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3507 | 1.3507 | 1.3507 | 0.0 | 69.59 Neigh | 0.3329 | 0.3329 | 0.3329 | 0.0 | 17.15 Comm | 0.095481 | 0.095481 | 0.095481 | 0.0 | 4.92 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.04 Other | | 0.1609 | | | 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: 59431 ave 59431 max 59431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59431 Ave neighs/atom = 512.336 Neighbor list builds = 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 : 2001419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2001419 -1581.0072 -1581.0072 819.61513 -311.16187 9.4985945 2760.5087 -1581.0072 0 2001500 -1581.0114 -1581.0114 19.46698 16.764299 20.953269 20.683372 -1581.0114 0 2001600 -1581.0115 -1581.0115 1.1401872 -2.2491997 2.0387973 3.6309639 -1581.0115 0 2001700 -1581.0115 -1581.0115 -1.205619 -3.3149979 0.74459897 -1.0464579 -1581.0115 0 2001800 -1581.0115 -1581.0115 0.25851097 0.60227392 0.33032524 -0.15706626 -1581.0115 0 2001865 -1581.0115 -1581.0115 -0.003092305 0.0061843594 -0.01175511 -0.0037061647 -1581.0115 0 Loop time of 1.18826 on 1 procs for 446 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 = -1581.00721507 -1581.01150317 -1581.01150317 Force two-norm initial, final = 3.32133 1.83615e-05 Force max component initial, final = 3.18912 1.35816e-05 Final line search alpha, max atom move = 1 1.35816e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77482 | 0.77482 | 0.77482 | 0.0 | 65.21 Neigh | 0.24719 | 0.24719 | 0.24719 | 0.0 | 20.80 Comm | 0.035683 | 0.035683 | 0.035683 | 0.0 | 3.00 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.04 Other | | 0.1299 | | | 10.93 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: 59383 ave 59383 max 59383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59383 Ave neighs/atom = 511.922 Neighbor list builds = 148 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2001865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2001865 -1580.9429 -1580.9429 377.6997 0.41505537 12.623458 1120.0606 -1580.9429 0 2001900 -1580.9436 -1580.9436 -5.1504317 -17.747824 11.245988 -8.9494597 -1580.9436 0 2002000 -1580.9436 -1580.9436 -11.655925 -32.555658 4.4704964 -6.8826128 -1580.9436 0 2002100 -1580.9436 -1580.9436 0.11247664 1.6536973 -1.9550958 0.63882843 -1580.9436 0 2002200 -1580.9436 -1580.9436 0.031654274 0.067605193 -0.39306587 0.4204235 -1580.9436 0 2002300 -1580.9436 -1580.9436 -0.0033382813 -0.0021633474 -0.0023351948 -0.0055163017 -1580.9436 0 2002400 -1580.9436 -1580.9436 -1.4415836e-05 0.00010875228 7.9709249e-05 -0.00023170904 -1580.9436 0 2002500 -1580.9436 -1580.9436 5.6262753e-07 2.0663531e-06 -8.7240889e-07 4.9393836e-07 -1580.9436 0 2002537 -1580.9436 -1580.9436 -3.2278633e-08 -7.1053219e-08 3.1705665e-08 -5.7488344e-08 -1580.9436 0 Loop time of 1.19695 on 1 procs for 672 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 = -1580.94294837 -1580.94361705 -1580.94361705 Force two-norm initial, final = 1.33519 2.75652e-10 Force max component initial, final = 1.29411 8.20982e-11 Final line search alpha, max atom move = 1 8.20982e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91073 | 0.91073 | 0.91073 | 0.0 | 76.09 Neigh | 0.12585 | 0.12585 | 0.12585 | 0.0 | 10.51 Comm | 0.044854 | 0.044854 | 0.044854 | 0.0 | 3.75 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.06 Other | | 0.1146 | | | 9.57 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: 59383 ave 59383 max 59383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59383 Ave neighs/atom = 511.922 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 : 2002537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2002537 -1580.9829 -1580.9829 -237.10672 13.029129 -62.232721 -662.11657 -1580.9829 0 2002600 -1580.9831 -1580.9831 -8.2225302 -18.617458 -5.633073 -0.41705916 -1580.9831 0 2002700 -1580.9831 -1580.9831 -1.3943685 -1.2620618 -1.3033815 -1.6176622 -1580.9831 0 2002800 -1580.9831 -1580.9831 0.34533534 0.87987746 0.26651286 -0.11038429 -1580.9831 0 2002900 -1580.9831 -1580.9831 -1.6587709 -0.81357262 -2.9507088 -1.2120312 -1580.9831 0 2003000 -1580.9831 -1580.9831 -0.0050741787 -0.020910332 -0.024859406 0.030547202 -1580.9831 0 2003100 -1580.9831 -1580.9831 0.026925154 -0.0063516449 -0.0043068062 0.091433912 -1580.9831 0 2003200 -1580.9831 -1580.9831 0.0021041733 0.003654062 0.0091024958 -0.0064440379 -1580.9831 0 2003204 -1580.9831 -1580.9831 -0.00089241903 -0.0014527823 -0.0013083192 8.3844415e-05 -1580.9831 0 Loop time of 1.36167 on 1 procs for 667 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 = -1580.9828933 -1580.98312744 -1580.98312744 Force two-norm initial, final = 0.79199 3.65994e-06 Force max component initial, final = 0.765042 1.67856e-06 Final line search alpha, max atom move = 1 1.67856e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0418 | 1.0418 | 1.0418 | 0.0 | 76.51 Neigh | 0.11941 | 0.11941 | 0.11941 | 0.0 | 8.77 Comm | 0.071069 | 0.071069 | 0.071069 | 0.0 | 5.22 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.05 Other | | 0.1285 | | | 9.43 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: 59351 ave 59351 max 59351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59351 Ave neighs/atom = 511.647 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 : 2003204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2003204 -1581.1276 -1581.1276 -751.07278 187.39402 -102.50229 -2338.1101 -1581.1276 0 2003300 -1581.1306 -1581.1306 -55.021021 -68.4097 -63.115445 -33.537919 -1581.1306 0 2003400 -1581.1307 -1581.1307 8.4917808 9.3198327 5.481259 10.674251 -1581.1307 0 2003500 -1581.1307 -1581.1307 0.30970284 -0.8094204 1.4277919 0.310737 -1581.1307 0 2003600 -1581.1307 -1581.1307 -0.30557324 -0.024738618 0.34200351 -1.2339846 -1581.1307 0 2003700 -1581.1307 -1581.1307 -0.087666574 -0.090159088 -0.08954844 -0.083292196 -1581.1307 0 2003800 -1581.1307 -1581.1307 0.16804855 0.19613435 0.1969722 0.1110391 -1581.1307 0 2003900 -1581.1307 -1581.1307 -0.080107817 -0.086143794 -0.094139224 -0.060040433 -1581.1307 0 2003940 -1581.1307 -1581.1307 -0.025625221 -0.042024489 -0.030627882 -0.0042232932 -1581.1307 0 Loop time of 1.36363 on 1 procs for 736 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 = -1581.12760359 -1581.13066947 -1581.13066947 Force two-norm initial, final = 2.79985 7.6703e-05 Force max component initial, final = 2.70148 4.85504e-05 Final line search alpha, max atom move = 1 4.85504e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98739 | 0.98739 | 0.98739 | 0.0 | 72.41 Neigh | 0.20661 | 0.20661 | 0.20661 | 0.0 | 15.15 Comm | 0.05727 | 0.05727 | 0.05727 | 0.0 | 4.20 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.06 Other | | 0.1114 | | | 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: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 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 : 2003940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2003940 -1581.3806 -1581.3806 -1183.0672 335.68431 -25.824079 -3859.0618 -1581.3806 0 2004000 -1581.3893 -1581.3893 44.189857 -70.946593 -0.030382693 203.54655 -1581.3893 0 2004100 -1581.3895 -1581.3895 1.028549 -0.93468904 -5.7263903 9.7467264 -1581.3895 0 2004200 -1581.3895 -1581.3895 -2.2971005 -3.8136559 0.24474755 -3.3223931 -1581.3895 0 2004300 -1581.3895 -1581.3895 -0.25152182 -0.73702757 0.020869053 -0.038406948 -1581.3895 0 2004400 -1581.3895 -1581.3895 0.031819641 0.19417 -0.67316875 0.57445768 -1581.3895 0 2004500 -1581.3895 -1581.3895 0.0095361162 -0.021947443 -0.013018779 0.063574571 -1581.3895 0 2004600 -1581.3895 -1581.3895 0.013864371 0.03506971 0.016478681 -0.009955276 -1581.3895 0 2004700 -1581.3895 -1581.3895 -0.00014008496 0.0016263472 -0.0013776968 -0.00066890533 -1581.3895 0 2004800 -1581.3895 -1581.3895 -1.2811562e-06 1.5017961e-05 1.8830802e-05 -3.7692232e-05 -1581.3895 0 2004866 -1581.3895 -1581.3895 -1.8969084e-08 -1.5478552e-08 1.0108518e-11 -4.1438808e-08 -1581.3895 0 Loop time of 1.8077 on 1 procs for 926 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 = -1581.38064054 -1581.38953665 -1581.38953665 Force two-norm initial, final = 4.62924 2.13487e-10 Force max component initial, final = 4.45836 4.78739e-11 Final line search alpha, max atom move = 1 4.78739e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3245 | 1.3245 | 1.3245 | 0.0 | 73.27 Neigh | 0.22675 | 0.22675 | 0.22675 | 0.0 | 12.54 Comm | 0.094743 | 0.094743 | 0.094743 | 0.0 | 5.24 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.05 Other | | 0.1605 | | | 8.88 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: 59384 ave 59384 max 59384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59384 Ave neighs/atom = 511.931 Neighbor list builds = 172 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 : 2004866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2004866 -1581.745 -1581.745 -1723.3661 433.88225 -31.757477 -5572.2231 -1581.745 0 2004900 -1581.7619 -1581.7619 140.38569 726.38108 363.52033 -668.74434 -1581.7619 0 2005000 -1581.7632 -1581.7632 -20.727295 -38.902416 -27.115829 3.836359 -1581.7632 0 2005100 -1581.7633 -1581.7633 -0.10630342 2.59939 -4.0942899 1.1759896 -1581.7633 0 2005200 -1581.7633 -1581.7633 1.1534321 -3.3947881 4.1024489 2.7526356 -1581.7633 0 2005300 -1581.7633 -1581.7633 -0.058704167 0.13200676 -0.030821281 -0.27729798 -1581.7633 0 2005400 -1581.7633 -1581.7633 -0.016585282 0.072706563 0.010288624 -0.13275103 -1581.7633 0 2005500 -1581.7633 -1581.7633 -0.019063576 -0.048758642 -0.0676546 0.059222515 -1581.7633 0 2005600 -1581.7633 -1581.7633 0.0018972944 -0.00058931733 -0.0040952282 0.010376429 -1581.7633 0 2005628 -1581.7633 -1581.7633 0.0022337316 0.0082444214 -0.0069300858 0.0053868591 -1581.7633 0 Loop time of 1.53115 on 1 procs for 762 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 = -1581.74496282 -1581.7632914 -1581.7632914 Force two-norm initial, final = 6.67046 1.85575e-05 Force max component initial, final = 6.43652 9.52075e-06 Final line search alpha, max atom move = 1 9.52075e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1137 | 1.1137 | 1.1137 | 0.0 | 72.74 Neigh | 0.21866 | 0.21866 | 0.21866 | 0.0 | 14.28 Comm | 0.063621 | 0.063621 | 0.063621 | 0.0 | 4.16 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.05 Other | | 0.1342 | | | 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: 59352 ave 59352 max 59352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59352 Ave neighs/atom = 511.655 Neighbor list builds = 200 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 : 2005628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2005628 -1582.226 -1582.226 -2210.4621 528.79082 8.7905733 -7168.9677 -1582.226 0 2005700 -1582.2565 -1582.2565 -44.513689 54.086782 -143.34586 -44.281987 -1582.2565 0 2005800 -1582.257 -1582.257 -30.956731 -23.455811 12.81428 -82.228663 -1582.257 0 2005900 -1582.257 -1582.257 1.1248357 0.47442525 0.98909144 1.9109903 -1582.257 0 2006000 -1582.257 -1582.257 -0.53496244 -0.74723742 -0.47171317 -0.38593672 -1582.257 0 2006100 -1582.257 -1582.257 0.1161205 0.03369621 -0.075016956 0.38968225 -1582.257 0 2006164 -1582.257 -1582.257 0.037364847 -0.035620908 -0.13526307 0.28297852 -1582.257 0 Loop time of 1.52288 on 1 procs for 536 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 = -1582.22601868 -1582.2570074 -1582.2570074 Force two-norm initial, final = 8.58047 0.000445839 Force max component initial, final = 8.27895 0.000326792 Final line search alpha, max atom move = 1 0.000326792 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95564 | 0.95564 | 0.95564 | 0.0 | 62.75 Neigh | 0.37648 | 0.37648 | 0.37648 | 0.0 | 24.72 Comm | 0.041776 | 0.041776 | 0.041776 | 0.0 | 2.74 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.04 Other | | 0.1483 | | | 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: 59336 ave 59336 max 59336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59336 Ave neighs/atom = 511.517 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 : 2006164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2006164 -1582.8305 -1582.8305 -2702.7943 609.5857 6.2503486 -8724.2191 -1582.8305 0 2006200 -1582.8735 -1582.8735 -1750.4933 -2133.3676 -2668.1277 -449.98458 -1582.8735 0 2006300 -1582.8775 -1582.8775 -38.998621 -28.223254 -72.991914 -15.780695 -1582.8775 0 2006400 -1582.8776 -1582.8776 2.9747501 2.153708 5.4461367 1.3244055 -1582.8776 0 2006500 -1582.8776 -1582.8776 1.4783299 2.8758446 0.36696363 1.1921815 -1582.8776 0 2006600 -1582.8776 -1582.8776 -0.23758145 -0.47247785 -0.21186877 -0.028397728 -1582.8776 0 2006700 -1582.8776 -1582.8776 -0.022030276 -0.0098141196 -0.040487716 -0.015788991 -1582.8776 0 2006800 -1582.8776 -1582.8776 0.0016315238 0.0042369393 -0.0001367936 0.00079442576 -1582.8776 0 2006900 -1582.8776 -1582.8776 0.00043760105 -0.00068008662 -0.00023653439 0.0022294241 -1582.8776 0 2007000 -1582.8776 -1582.8776 -0.00085974528 -0.0023164933 -0.0035444844 0.0032817419 -1582.8776 0 2007100 -1582.8776 -1582.8776 -0.00019652148 -0.00029622504 -0.0002654518 -2.7887597e-05 -1582.8776 0 2007163 -1582.8776 -1582.8776 -0.00013435125 -0.00023291683 -0.00017614441 6.007498e-06 -1582.8776 0 Loop time of 1.75986 on 1 procs for 999 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 = -1582.83052512 -1582.87760633 -1582.87760633 Force two-norm initial, final = 10.4428 3.94697e-07 Force max component initial, final = 10.0719 2.68786e-07 Final line search alpha, max atom move = 1 2.68786e-07 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.347 | 1.347 | 1.347 | 0.0 | 76.54 Neigh | 0.19125 | 0.19125 | 0.19125 | 0.0 | 10.87 Comm | 0.072231 | 0.072231 | 0.072231 | 0.0 | 4.10 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.06 Other | | 0.1482 | | | 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: 59368 ave 59368 max 59368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59368 Ave neighs/atom = 511.793 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 : 2007163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2007163 -1583.5666 -1583.5666 -3223.4976 590.05567 18.441301 -10278.99 -1583.5666 0 2007200 -1583.6293 -1583.6293 239.01225 226.04754 290.3573 200.6319 -1583.6293 0 2007300 -1583.6333 -1583.6333 -120.35503 -183.40331 -57.992674 -119.66913 -1583.6333 0 2007400 -1583.6334 -1583.6334 10.337291 -7.5482438 35.451113 3.1090026 -1583.6334 0 2007500 -1583.6334 -1583.6334 5.1096202 4.9239204 7.6663575 2.7385828 -1583.6334 0 2007600 -1583.6334 -1583.6334 -3.3003676 -1.3023567 -1.6556432 -6.9431028 -1583.6334 0 2007700 -1583.6334 -1583.6334 -0.008892126 0.086106308 -0.038223264 -0.074559422 -1583.6334 0 2007800 -1583.6334 -1583.6334 -0.0045837783 -0.00495736 -0.0062768549 -0.0025171201 -1583.6334 0 2007874 -1583.6334 -1583.6334 -0.00061471035 -0.00077838189 -0.00044865781 -0.00061709133 -1583.6334 0 Loop time of 1.3629 on 1 procs for 711 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 = -1583.5665503 -1583.63336277 -1583.63336277 Force two-norm initial, final = 12.2973 1.26322e-06 Force max component initial, final = 11.8624 8.97841e-07 Final line search alpha, max atom move = 1 8.97841e-07 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98363 | 0.98363 | 0.98363 | 0.0 | 72.17 Neigh | 0.20693 | 0.20693 | 0.20693 | 0.0 | 15.18 Comm | 0.058253 | 0.058253 | 0.058253 | 0.0 | 4.27 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.05 Other | | 0.1132 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 Neighbor list builds = 202 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2007874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2007874 -1584.44 -1584.44 -3785.4265 437.20627 9.7745271 -11803.26 -1584.44 0 2007900 -1584.5195 -1584.5195 -65.037276 -823.14503 680.1184 -52.0852 -1584.5195 0 2008000 -1584.5295 -1584.5295 -12.097988 33.56038 -5.8639796 -63.990364 -1584.5295 0 2008100 -1584.5299 -1584.5299 -6.9868765 -0.65021824 -15.642737 -4.6676742 -1584.5299 0 2008200 -1584.5299 -1584.5299 -11.482279 0.52227267 -15.335981 -19.633128 -1584.5299 0 2008300 -1584.5299 -1584.5299 -8.2862302 -3.2459979 -13.801009 -7.8116839 -1584.5299 0 2008400 -1584.5299 -1584.5299 0.29790208 2.7219447 1.0505677 -2.8788062 -1584.5299 0 2008500 -1584.5299 -1584.5299 -0.036596054 -0.03582929 0.077161306 -0.15112018 -1584.5299 0 2008600 -1584.5299 -1584.5299 0.0076341706 0.0047883964 -0.0024344751 0.020548591 -1584.5299 0 2008700 -1584.5299 -1584.5299 0.01336746 0.01015311 0.012288675 0.017660596 -1584.5299 0 2008800 -1584.5299 -1584.5299 0.0013770017 0.0027562267 0.0031086204 -0.0017338421 -1584.5299 0 2008900 -1584.5299 -1584.5299 -0.00020564897 -0.00036597326 -0.00036766719 0.00011669353 -1584.5299 0 2009000 -1584.5299 -1584.5299 -5.728358e-08 -5.5567196e-07 4.8513302e-07 -1.0131179e-07 -1584.5299 0 2009013 -1584.5299 -1584.5299 1.7023704e-07 1.941332e-07 1.4437059e-07 1.7220733e-07 -1584.5299 0 Loop time of 2.28539 on 1 procs for 1139 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 = -1584.43995503 -1584.52994026 -1584.52994026 Force two-norm initial, final = 14.1103 4.0626e-10 Force max component initial, final = 13.6154 2.23809e-10 Final line search alpha, max atom move = 1 2.23809e-10 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6669 | 1.6669 | 1.6669 | 0.0 | 72.94 Neigh | 0.31899 | 0.31899 | 0.31899 | 0.0 | 13.96 Comm | 0.097182 | 0.097182 | 0.097182 | 0.0 | 4.25 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.01 Modify | 0.0011315 | 0.0011315 | 0.0011315 | 0.0 | 0.05 Other | | 0.2009 | | | 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: 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 = 270 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2009013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2009013 -1585.4552 -1585.4552 -4344.2936 235.35354 38.355607 -13306.59 -1585.4552 0 2009100 -1585.569 -1585.569 -160.58193 362.70262 -130.22238 -714.22604 -1585.569 0 2009200 -1585.5708 -1585.5708 10.566456 -5.8840904 -0.83701884 38.420476 -1585.5708 0 2009300 -1585.5709 -1585.5709 20.83534 25.561314 31.853792 5.0909148 -1585.5709 0 2009400 -1585.5709 -1585.5709 -5.4704684 -4.9554888 -10.175946 -1.2799705 -1585.5709 0 2009500 -1585.5709 -1585.5709 0.19075786 0.22196315 0.5069145 -0.15660407 -1585.5709 0 2009600 -1585.5709 -1585.5709 0.012260506 0.04158102 -0.022401485 0.017601983 -1585.5709 0 2009700 -1585.5709 -1585.5709 0.027378899 0.058109315 0.12336584 -0.099338456 -1585.5709 0 2009800 -1585.5709 -1585.5709 0.00027035449 0.00069317091 0.00050851882 -0.00039062626 -1585.5709 0 2009900 -1585.5709 -1585.5709 -2.1635123e-07 -1.2021864e-07 -3.7774541e-07 -1.5108965e-07 -1585.5709 0 2009988 -1585.5709 -1585.5709 7.7534321e-08 9.1794092e-08 -2.0564116e-08 1.6137299e-07 -1585.5709 0 Loop time of 2.4745 on 1 procs for 975 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 = -1585.45520045 -1585.57093567 -1585.57093567 Force two-norm initial, final = 15.8968 2.3584e-10 Force max component initial, final = 15.3417 1.86057e-10 Final line search alpha, max atom move = 1 1.86057e-10 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.749 | 1.749 | 1.749 | 0.0 | 70.68 Neigh | 0.4144 | 0.4144 | 0.4144 | 0.0 | 16.75 Comm | 0.096239 | 0.096239 | 0.096239 | 0.0 | 3.89 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 0.05 Other | | 0.2135 | | | 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: 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 = 240 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2009988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2009988 -1586.6094 -1586.6094 -4792.778 -104.10769 135.06318 -14409.29 -1586.6094 0 2010000 -1586.7208 -1586.7208 558.96942 102.55601 733.42813 840.92412 -1586.7208 0 2010100 -1586.7493 -1586.7493 -5.7212869 -476.4583 353.22434 106.07009 -1586.7493 0 2010200 -1586.7499 -1586.7499 -5.7420264 -6.33599 -5.7997192 -5.09037 -1586.7499 0 2010300 -1586.7499 -1586.7499 -13.465462 -28.434805 -3.4377281 -8.5238518 -1586.7499 0 2010400 -1586.7499 -1586.7499 6.8888245 11.478855 4.9530502 4.2345686 -1586.7499 0 2010500 -1586.7499 -1586.7499 -0.34262552 -0.25136982 -0.31855499 -0.45795176 -1586.7499 0 2010600 -1586.7499 -1586.7499 -0.01028428 -0.015843294 0.024677967 -0.039687515 -1586.7499 0 2010700 -1586.7499 -1586.7499 -0.00091366296 -0.00092501223 -0.00092177317 -0.00089420347 -1586.7499 0 2010800 -1586.7499 -1586.7499 -8.5673417e-08 2.4276084e-06 2.5639206e-06 -5.2485493e-06 -1586.7499 0 2010804 -1586.7499 -1586.7499 1.7815729e-06 -6.3936189e-07 3.0988293e-06 2.8852513e-06 -1586.7499 0 Loop time of 1.99792 on 1 procs for 816 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 = -1586.60939386 -1586.74993449 -1586.74993449 Force two-norm initial, final = 17.2282 4.99153e-09 Force max component initial, final = 16.6035 3.56875e-09 Final line search alpha, max atom move = 1 3.56875e-09 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3422 | 1.3422 | 1.3422 | 0.0 | 67.18 Neigh | 0.37288 | 0.37288 | 0.37288 | 0.0 | 18.66 Comm | 0.11923 | 0.11923 | 0.11923 | 0.0 | 5.97 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.04 Other | | 0.1625 | | | 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: 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 = 264 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2010804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2010804 -1587.8832 -1587.8832 -5107.7794 -477.86646 352.38882 -15197.86 -1587.8832 0 2010900 -1588.0423 -1588.0423 -720.07301 220.08576 -1167.9729 -1212.3319 -1588.0423 0 2011000 -1588.0437 -1588.0437 -46.782493 -208.57392 -90.325896 158.55234 -1588.0437 0 2011100 -1588.0438 -1588.0438 40.739417 68.087799 -0.61106748 54.741518 -1588.0438 0 2011200 -1588.0438 -1588.0438 -17.45446 -5.1188685 -36.903831 -10.340682 -1588.0438 0 2011300 -1588.0438 -1588.0438 0.2712601 0.36695491 -0.31237731 0.75920269 -1588.0438 0 2011400 -1588.0438 -1588.0438 -0.065855117 -0.10664583 -0.55959066 0.46867114 -1588.0438 0 2011500 -1588.0438 -1588.0438 0.027839099 0.087500683 0.066255256 -0.070238641 -1588.0438 0 2011593 -1588.0438 -1588.0438 -0.0035668011 -0.033165429 0.033720494 -0.011255468 -1588.0438 0 Loop time of 2.44103 on 1 procs for 789 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 = -1587.8832209 -1588.04378951 -1588.04378951 Force two-norm initial, final = 18.195 5.63367e-05 Force max component initial, final = 17.5014 3.88089e-05 Final line search alpha, max atom move = 1 3.88089e-05 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5614 | 1.5614 | 1.5614 | 0.0 | 63.97 Neigh | 0.55222 | 0.55222 | 0.55222 | 0.0 | 22.62 Comm | 0.10335 | 0.10335 | 0.10335 | 0.0 | 4.23 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.04 Other | | 0.2229 | | | 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: 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 = 308 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 : 2011593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2011593 -1589.2305 -1589.2305 -5275.7543 -1070.9146 642.25185 -15398.6 -1589.2305 0 2011600 -1589.3448 -1589.3448 -488.39646 2096.6202 -3981.5295 419.71992 -1589.3448 0 2011700 -1589.3976 -1589.3976 1123.1106 1865.2705 680.67185 823.38937 -1589.3976 0 2011800 -1589.3993 -1589.3993 -25.836211 -89.041699 98.421916 -86.888849 -1589.3993 0 2011900 -1589.3994 -1589.3994 -65.950297 -42.693572 -98.177945 -56.979373 -1589.3994 0 2012000 -1589.3994 -1589.3994 -3.0583803 -3.5445913 -2.4101124 -3.2204373 -1589.3994 0 2012100 -1589.3994 -1589.3994 1.7063154 -1.1852504 0.41386279 5.8903337 -1589.3994 0 2012200 -1589.3994 -1589.3994 0.61710049 0.75261741 -0.053625866 1.1523099 -1589.3994 0 2012300 -1589.3994 -1589.3994 -0.040022418 0.14686795 -0.41569728 0.14876208 -1589.3994 0 2012400 -1589.3994 -1589.3994 0.0072526959 -0.05289782 0.0017399438 0.072915964 -1589.3994 0 2012500 -1589.3994 -1589.3994 0.0012653341 0.00056893695 0.00043018664 0.0027968788 -1589.3994 0 2012570 -1589.3994 -1589.3994 -0.0011428835 5.4956477e-07 -0.001090199 -0.0023390012 -1589.3994 0 Loop time of 2.26594 on 1 procs for 977 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 = -1589.23053033 -1589.39943089 -1589.39943089 Force two-norm initial, final = 18.4911 3.56156e-06 Force max component initial, final = 17.7213 2.69206e-06 Final line search alpha, max atom move = 1 2.69206e-06 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5342 | 1.5342 | 1.5342 | 0.0 | 67.71 Neigh | 0.43719 | 0.43719 | 0.43719 | 0.0 | 19.29 Comm | 0.088691 | 0.088691 | 0.088691 | 0.0 | 3.91 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.05 Other | | 0.2045 | | | 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: 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 = 291 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 : 2012570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2012570 -1590.5684 -1590.5684 -5129.1382 -1809.23 1087.8969 -14666.081 -1590.5684 0 2012600 -1590.713 -1590.713 -359.22219 -891.13906 2009.8603 -2196.3878 -1590.713 0 2012700 -1590.7244 -1590.7244 -17.96892 -26.285926 -13.297194 -14.323642 -1590.7244 0 2012800 -1590.7245 -1590.7245 -19.647972 2.1959819 -20.367642 -40.772255 -1590.7245 0 2012900 -1590.7245 -1590.7245 0.59344532 -4.5049346 6.5140764 -0.22880578 -1590.7245 0 2013000 -1590.7245 -1590.7245 -1.2948354 -0.15854024 -3.0133121 -0.71265395 -1590.7245 0 2013100 -1590.7245 -1590.7245 -0.022333974 0.011549208 -0.081784739 0.0032336092 -1590.7245 0 2013200 -1590.7245 -1590.7245 -0.00032258075 -8.9751523e-05 -0.00079341384 -8.4576883e-05 -1590.7245 0 2013300 -1590.7245 -1590.7245 3.7791505e-06 1.1142313e-05 -2.0740564e-06 2.2691953e-06 -1590.7245 0 2013400 -1590.7245 -1590.7245 1.8929904e-08 7.9120579e-08 7.8481817e-09 -3.0179049e-08 -1590.7245 0 2013412 -1590.7245 -1590.7245 2.7517827e-07 4.1964594e-07 3.1493904e-07 9.0949837e-08 -1590.7245 0 Loop time of 1.82274 on 1 procs for 842 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 = -1590.56837641 -1590.72451117 -1590.72451117 Force two-norm initial, final = 17.7391 6.16924e-10 Force max component initial, final = 16.8675 4.82311e-10 Final line search alpha, max atom move = 1 4.82311e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1985 | 1.1985 | 1.1985 | 0.0 | 65.75 Neigh | 0.40115 | 0.40115 | 0.40115 | 0.0 | 22.01 Comm | 0.074392 | 0.074392 | 0.074392 | 0.0 | 4.08 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.05 Other | | 0.1476 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 241 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2013412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2013412 -1591.7641 -1591.7641 -4599.5521 -2653.2489 1699.5624 -12844.97 -1591.7641 0 2013500 -1591.8804 -1591.8804 -642.44428 -217.70112 -1574.8138 -134.8179 -1591.8804 0 2013600 -1591.8816 -1591.8816 -3.4266416 8.7989355 11.152348 -30.231208 -1591.8816 0 2013700 -1591.8817 -1591.8817 -2.2855142 -1.3381658 0.44081548 -5.9591924 -1591.8817 0 2013800 -1591.8817 -1591.8817 -1.8395993 -3.1060326 -1.9200618 -0.49270348 -1591.8817 0 2013900 -1591.8817 -1591.8817 -1.3186706 -0.26734682 -6.4127254 2.7240604 -1591.8817 0 2014000 -1591.8817 -1591.8817 -0.060597183 0.26730025 -0.30791557 -0.14117623 -1591.8817 0 2014100 -1591.8817 -1591.8817 0.023464521 -0.010304628 -0.054719861 0.13541805 -1591.8817 0 2014142 -1591.8817 -1591.8817 -0.007600994 -0.0098433792 -0.002205406 -0.010754197 -1591.8817 0 Loop time of 1.6747 on 1 procs for 730 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 = -1591.76410621 -1591.88167285 -1591.88167285 Force two-norm initial, final = 15.8041 3.71922e-05 Force max component initial, final = 14.7644 1.23628e-05 Final line search alpha, max atom move = 1 1.23628e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.096 | 1.096 | 1.096 | 0.0 | 65.45 Neigh | 0.39718 | 0.39718 | 0.39718 | 0.0 | 23.72 Comm | 0.067362 | 0.067362 | 0.067362 | 0.0 | 4.02 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.04 Other | | 0.1132 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 282 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 : 2014142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2014142 -1592.6574 -1592.6574 -3467.0582 -3621.8677 2487.6874 -9266.9943 -1592.6574 0 2014200 -1592.7158 -1592.7158 59.956887 94.388727 32.311826 53.170107 -1592.7158 0 2014300 -1592.7187 -1592.7187 -14.697337 -57.109499 -18.878251 31.895738 -1592.7187 0 2014400 -1592.7187 -1592.7187 -8.2987839 -35.90627 -8.9888599 19.998778 -1592.7187 0 2014500 -1592.7187 -1592.7187 4.0087248 7.1265458 0.82177259 4.0778562 -1592.7187 0 2014600 -1592.7187 -1592.7187 0.067254165 0.22585341 0.34402032 -0.36811123 -1592.7187 0 2014700 -1592.7187 -1592.7187 0.12623745 0.2168928 0.16162145 0.00019810008 -1592.7187 0 2014800 -1592.7187 -1592.7187 0.10061103 0.024131867 0.067465712 0.21023553 -1592.7187 0 2014900 -1592.7187 -1592.7187 0.023674991 -0.033795071 0.021700606 0.083119438 -1592.7187 0 2014996 -1592.7187 -1592.7187 0.0022596343 0.0027598571 0.0035277628 0.00049128295 -1592.7187 0 Loop time of 1.79617 on 1 procs for 854 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 = -1592.65741649 -1592.7187073 -1592.7187073 Force two-norm initial, final = 12.2039 5.20422e-06 Force max component initial, final = 10.6465 4.0507e-06 Final line search alpha, max atom move = 1 4.0507e-06 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3419 | 1.3419 | 1.3419 | 0.0 | 74.71 Neigh | 0.23271 | 0.23271 | 0.23271 | 0.0 | 12.96 Comm | 0.058795 | 0.058795 | 0.058795 | 0.0 | 3.27 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.05 Other | | 0.1617 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 2014996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2014996 -1593.1153 -1593.1153 -1692.2087 -3846.0645 3333.4095 -4563.9711 -1593.1153 0 2015000 -1593.1239 -1593.1239 1326.5546 -578.16382 4945.7028 -387.87508 -1593.1239 0 2015100 -1593.1308 -1593.1308 74.178669 135.73738 85.835978 0.96265101 -1593.1308 0 2015200 -1593.1309 -1593.1309 9.1331547 10.812855 -7.9674706 24.55408 -1593.1309 0 2015300 -1593.1309 -1593.1309 3.0775274 14.97735 -8.1756882 2.4309207 -1593.1309 0 2015400 -1593.1309 -1593.1309 1.4017678 -0.91184396 2.2124094 2.9047381 -1593.1309 0 2015500 -1593.1309 -1593.1309 0.32181339 -0.73754082 0.83550553 0.86747547 -1593.1309 0 2015600 -1593.1309 -1593.1309 0.087151558 0.28421539 0.008441394 -0.031202106 -1593.1309 0 2015700 -1593.1309 -1593.1309 0.10872393 -0.3507668 1.6398425 -0.96290385 -1593.1309 0 2015800 -1593.1309 -1593.1309 0.025532832 0.19486661 -0.099100146 -0.019167968 -1593.1309 0 2015900 -1593.1309 -1593.1309 0.00085499317 -0.00063127318 0.0060172451 -0.0028209924 -1593.1309 0 2016000 -1593.1309 -1593.1309 0.0013571473 0.0036166785 -0.0019953318 0.0024500951 -1593.1309 0 2016100 -1593.1309 -1593.1309 -6.5808095e-07 3.2560261e-06 2.2320323e-06 -7.4623013e-06 -1593.1309 0 2016200 -1593.1309 -1593.1309 -3.7541649e-07 -1.4042354e-08 2.3902595e-07 -1.3512331e-06 -1593.1309 0 2016235 -1593.1309 -1593.1309 4.7579893e-08 2.2968989e-09 6.9558473e-08 7.0884306e-08 -1593.1309 0 Loop time of 2.43027 on 1 procs for 1239 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 = -1593.11530652 -1593.13087328 -1593.13087328 Force two-norm initial, final = 8.01251 1.30847e-10 Force max component initial, final = 5.24161 8.14134e-11 Final line search alpha, max atom move = 1 8.14134e-11 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.739 | 1.739 | 1.739 | 0.0 | 71.56 Neigh | 0.36833 | 0.36833 | 0.36833 | 0.0 | 15.16 Comm | 0.079785 | 0.079785 | 0.079785 | 0.0 | 3.28 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.01 Modify | 0.0012484 | 0.0012484 | 0.0012484 | 0.0 | 0.05 Other | | 0.2416 | | | 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: 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 = 240 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2016235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2016235 -1593.1201 -1593.1201 46.921559 -3923.8522 3944.2387 120.37819 -1593.1201 0 2016300 -1593.1214 -1593.1214 -21.138951 -29.687165 -24.403436 -9.3262516 -1593.1214 0 2016400 -1593.1214 -1593.1214 -0.048459665 0.076198571 -0.28412566 0.062548095 -1593.1214 0 2016482 -1593.1214 -1593.1214 -0.126196 -0.27843271 -0.13730499 0.037149694 -1593.1214 0 Loop time of 0.50669 on 1 procs for 247 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 = -1593.12012977 -1593.12137766 -1593.12137766 Force two-norm initial, final = 6.39029 0.000381359 Force max component initial, final = 4.52915 0.000319812 Final line search alpha, max atom move = 1 0.000319812 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40266 | 0.40266 | 0.40266 | 0.0 | 79.47 Neigh | 0.01853 | 0.01853 | 0.01853 | 0.0 | 3.66 Comm | 0.013668 | 0.013668 | 0.013668 | 0.0 | 2.70 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.05 Other | | 0.07155 | | | 14.12 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: 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 = 16 Dangerous builds = 10 All done Total wall time: 1:24:47 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.98826 3.98826 3.98826 Created orthogonal box = (0 0 0) to (4.88461 2.82013 133.552) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.51281 5.64026 6.90788 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.3344 ghost atom cutoff = 12.3344 binsize = 6.1672, 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 -1562.7365 -1562.7365 122437.31 -9663.3742 -9663.3742 386638.68 -1562.7365 0 100 -1586.8015 -1586.8015 -2744.0209 -5933.535 -1068.4333 -1230.0945 -1586.8015 0 200 -1587.0007 -1587.0007 984.61479 2898.5805 -1119.9112 1175.1751 -1587.0007 0 300 -1587.0215 -1587.0215 160.00537 -218.70432 234.48594 464.23449 -1587.0215 0 400 -1587.0384 -1587.0384 -108.78777 104.4444 -400.69524 -30.112466 -1587.0384 0 500 -1590.8171 -1590.8171 1101.4044 2046.6882 -2438.992 3696.517 -1590.8171 0 600 -1592.1075 -1592.1075 879.03089 1317.6351 509.57479 809.88278 -1592.1075 0 700 -1592.2831 -1592.2831 79.044133 936.31961 -73.127941 -626.05927 -1592.2831 0 800 -1592.367 -1592.367 -198.66193 1051.5367 -459.78641 -1187.7361 -1592.367 0 900 -1592.7195 -1592.7195 356.51707 1858.4808 -982.33908 193.40948 -1592.7195 0 1000 -1592.7882 -1592.7882 -317.33853 361.37213 -96.597373 -1216.7904 -1592.7882 0 1100 -1592.7933 -1592.7933 -8.5712321 31.92006 323.62696 -381.26072 -1592.7933 0 1200 -1592.8079 -1592.8079 58.520557 8.3793031 112.47907 54.703297 -1592.8079 0 1300 -1592.811 -1592.811 180.51505 -544.42398 817.63399 268.33516 -1592.811 0 1400 -1592.8121 -1592.8121 139.24219 124.04406 318.5506 -24.868082 -1592.8121 0 1500 -1592.8141 -1592.8141 -9.7204206 48.433339 -48.361054 -29.233547 -1592.8141 0 1600 -1592.8142 -1592.8142 12.585945 28.310204 38.929378 -29.481747 -1592.8142 0 1700 -1592.8143 -1592.8143 12.893701 -3.7639895 21.914335 20.530757 -1592.8143 0 1800 -1592.8143 -1592.8143 -17.66864 -13.727793 -14.612762 -24.665367 -1592.8143 0 1900 -1592.8144 -1592.8144 6.267274 28.641377 18.006126 -27.845681 -1592.8144 0 2000 -1592.8144 -1592.8144 -3.4556166 0.43572917 -4.2680907 -6.5344883 -1592.8144 0 2100 -1592.8144 -1592.8144 2.0218947 2.0409892 -0.028746528 4.0534414 -1592.8144 0 2200 -1592.8144 -1592.8144 1.0686825 1.4014907 1.2376711 0.56688585 -1592.8144 0 2300 -1592.8144 -1592.8144 0.14801602 0.34432084 0.33967459 -0.23994737 -1592.8144 0 2400 -1592.8144 -1592.8144 0.03018702 0.086584516 -0.033242684 0.03721923 -1592.8144 0 2500 -1592.8144 -1592.8144 -0.037438175 -0.047570156 -0.025995013 -0.038749356 -1592.8144 0 2600 -1592.8144 -1592.8144 -0.034266896 -0.06684346 -0.036969362 0.0010121345 -1592.8144 0 2700 -1592.8144 -1592.8144 -0.011483709 -0.02816507 -0.035521247 0.029235188 -1592.8144 0 2800 -1592.8144 -1592.8144 -0.0059678927 -0.028713876 -0.011852989 0.022663187 -1592.8144 0 2900 -1592.8144 -1592.8144 -0.00011835607 -0.00025961227 0.00012333301 -0.00021878896 -1592.8144 0 2955 -1592.8144 -1592.8144 4.9961209e-05 -0.00062324417 0.00040202926 0.00037109853 -1592.8144 0 Loop time of 8.33296 on 1 procs for 2955 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 = -1562.7364932 -1592.81442007 -1592.81442007 Force two-norm initial, final = 484.212 1.73711e-06 Force max component initial, final = 443.961 7.17348e-07 Final line search alpha, max atom move = 1 7.17348e-07 Iterations, force evaluations = 2955 5905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0721 | 5.0721 | 5.0721 | 0.0 | 60.87 Neigh | 2.2743 | 2.2743 | 2.2743 | 0.0 | 27.29 Comm | 0.37389 | 0.37389 | 0.37389 | 0.0 | 4.49 Output | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6119 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58794 ave 58794 max 58794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58794 Ave neighs/atom = 506.845 Neighbor list builds = 1406 Dangerous builds = 880 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2955 -1562.5592 -1562.5592 121813.43 25407.418 -43712.722 383745.6 -1562.5592 0 3000 -1585.7895 -1585.7895 5079.4219 1408.8751 9647.3786 4182.0119 -1585.7895 0 3100 -1586.453 -1586.453 1174.1997 2334.8736 127.34955 1060.376 -1586.453 0 3200 -1586.5686 -1586.5686 442.05087 -1165.9992 3029.9593 -537.80752 -1586.5686 0 3300 -1588.1248 -1588.1248 -29130.67 -55501.474 -22621.952 -9268.5857 -1588.1248 0 3400 -1591.5693 -1591.5693 -5465.607 -10813.17 -2794.5688 -2789.0824 -1591.5693 0 3500 -1592.4637 -1592.4637 -1845.5993 -2467.8368 -2178.2258 -890.73514 -1592.4637 0 3600 -1592.7694 -1592.7694 -604.89505 -171.15428 -225.0231 -1418.5078 -1592.7694 0 3700 -1592.926 -1592.926 -1571.1881 -5694.853 2307.9234 -1326.6348 -1592.926 0 3800 -1593.0518 -1593.0518 881.28783 1756.9724 2254.0779 -1367.1869 -1593.0518 0 3900 -1593.1448 -1593.1448 -580.8906 1222.8261 -2046.9496 -918.54836 -1593.1448 0 4000 -1593.1655 -1593.1655 -690.57533 -299.50722 -913.92551 -858.29326 -1593.1655 0 4100 -1593.1698 -1593.1698 -99.284967 -103.12345 -185.49611 -9.2353473 -1593.1698 0 4200 -1593.1726 -1593.1726 88.897431 127.73254 -1.5078942 140.46765 -1593.1726 0 4300 -1593.1737 -1593.1737 -64.505246 -109.83826 5.3664797 -89.043955 -1593.1737 0 4400 -1593.174 -1593.174 -84.197248 -106.75879 -135.06966 -10.763297 -1593.174 0 4500 -1593.1742 -1593.1742 -63.073045 -78.846825 -54.757396 -55.614914 -1593.1742 0 4600 -1593.1742 -1593.1742 8.6280418 9.0338582 2.4101776 14.44009 -1593.1742 0 4700 -1593.1742 -1593.1742 1.3154974 -10.104052 9.913181 4.1373632 -1593.1742 0 4800 -1593.1742 -1593.1742 -28.421854 -15.297831 12.045621 -82.013352 -1593.1742 0 4900 -1593.1742 -1593.1742 0.7652945 0.2521665 0.16501604 1.878701 -1593.1742 0 5000 -1593.1742 -1593.1742 -2.0755586 -7.4547285 6.3982722 -5.1702195 -1593.1742 0 5100 -1593.1742 -1593.1742 3.0085471 1.1001086 2.779626 5.1459067 -1593.1742 0 5200 -1593.1742 -1593.1742 -1.0818945 -0.30528175 -1.8367367 -1.103665 -1593.1742 0 5300 -1593.1742 -1593.1742 0.13916783 -0.26324999 0.43838563 0.24236785 -1593.1742 0 5400 -1593.1742 -1593.1742 0.36443552 0.077729148 1.2410842 -0.22550677 -1593.1742 0 5500 -1593.1742 -1593.1742 0.47511954 -0.024953201 -0.056059444 1.5063713 -1593.1742 0 5600 -1593.1742 -1593.1742 0.17272052 0.72425611 -0.20671222 0.00061766807 -1593.1742 0 5700 -1593.1742 -1593.1742 0.16946605 0.13737209 0.70023421 -0.32920816 -1593.1742 0 5800 -1593.1742 -1593.1742 0.060193803 -0.21340414 0.19645662 0.19752892 -1593.1742 0 5900 -1593.1742 -1593.1742 0.0024127757 -0.041445321 0.034330965 0.014352684 -1593.1742 0 6000 -1593.1742 -1593.1742 -0.038324708 -0.059897401 0.042902635 -0.097979359 -1593.1742 0 6100 -1593.1742 -1593.1742 -0.0061084374 -0.042900697 0.03814515 -0.013569765 -1593.1742 0 6200 -1593.1742 -1593.1742 0.00010797781 -0.00025698857 -0.00053615103 0.001117073 -1593.1742 0 6300 -1593.1742 -1593.1742 0.00019380544 0.00032653306 2.8427132e-05 0.00022645612 -1593.1742 0 6330 -1593.1742 -1593.1742 -0.00018171709 -0.00011382521 -0.00073386595 0.0003025399 -1593.1742 0 Loop time of 6.14814 on 1 procs for 3375 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 = -1562.55922081 -1593.17421418 -1593.17421418 Force two-norm initial, final = 483.379 9.34973e-07 Force max component initial, final = 440.7 8.44567e-07 Final line search alpha, max atom move = 1 8.44567e-07 Iterations, force evaluations = 3375 6745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1651 | 4.1651 | 4.1651 | 0.0 | 67.75 Neigh | 1.231 | 1.231 | 1.231 | 0.0 | 20.02 Comm | 0.24247 | 0.24247 | 0.24247 | 0.0 | 3.94 Output | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5087 | | | 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 = 1145 Dangerous builds = 676 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6330 -1593.1691 -1593.1691 21.915452 -644.51906 652.06119 58.204229 -1593.1691 0 6400 -1593.1691 -1593.1691 0.4232039 0.061931712 1.0245635 0.18311646 -1593.1691 0 6500 -1593.1691 -1593.1691 0.19297799 0.76085434 -0.040986893 -0.14093348 -1593.1691 0 6600 -1593.1691 -1593.1691 0.026943734 -0.090594699 0.07629236 0.095133541 -1593.1691 0 6639 -1593.1691 -1593.1691 -0.031203222 0.029232992 -0.028750265 -0.094092394 -1593.1691 0 Loop time of 0.469852 on 1 procs for 309 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1593.16908209 -1593.16911803 -1593.16911803 Force two-norm initial, final = 1.0551 0.000134544 Force max component initial, final = 0.748746 0.000108044 Final line search alpha, max atom move = 1 0.000108044 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39361 | 0.39361 | 0.39361 | 0.0 | 83.77 Neigh | 0.011855 | 0.011855 | 0.011855 | 0.0 | 2.52 Comm | 0.016742 | 0.016742 | 0.016742 | 0.0 | 3.56 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.06 Other | | 0.0473 | | | 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: 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 : 6639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6639 -1593.1541 -1593.1541 63.987558 -636.94992 659.12996 169.78263 -1593.1541 0 6700 -1593.1542 -1593.1542 3.2459915 2.2730064 1.2656407 6.1993275 -1593.1542 0 6800 -1593.1542 -1593.1542 -1.398749 -1.2037921 -1.3907158 -1.6017393 -1593.1542 0 6900 -1593.1542 -1593.1542 -0.26226864 -0.65731779 -0.33715817 0.20767004 -1593.1542 0 6915 -1593.1542 -1593.1542 0.49100198 0.35568889 0.61297261 0.50434445 -1593.1542 0 Loop time of 0.47599 on 1 procs for 276 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1593.15412927 -1593.15418216 -1593.15418216 Force two-norm initial, final = 1.07209 0.00106733 Force max component initial, final = 0.756864 0.000703836 Final line search alpha, max atom move = 1 0.000703836 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35933 | 0.35933 | 0.35933 | 0.0 | 75.49 Neigh | 0.054595 | 0.054595 | 0.054595 | 0.0 | 11.47 Comm | 0.017843 | 0.017843 | 0.017843 | 0.0 | 3.75 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.06 Other | | 0.04389 | | | 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: 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 = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6915 -1593.1299 -1593.1299 104.33843 -627.82291 665.08456 275.75363 -1593.1299 0 7000 -1593.13 -1593.13 5.9362759 3.1872215 20.606048 -5.9844415 -1593.13 0 7100 -1593.13 -1593.13 0.35452489 0.47894473 0.074549346 0.5100806 -1593.13 0 7200 -1593.13 -1593.13 -0.15468124 0.19266097 -0.12717021 -0.52953448 -1593.13 0 7225 -1593.13 -1593.13 0.037474961 0.077380561 -0.23803886 0.27308318 -1593.13 0 Loop time of 0.519083 on 1 procs for 310 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1593.12988459 -1593.12996848 -1593.12996848 Force two-norm initial, final = 1.10121 0.000455638 Force max component initial, final = 0.763706 0.000313576 Final line search alpha, max atom move = 1 0.000313576 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38258 | 0.38258 | 0.38258 | 0.0 | 73.70 Neigh | 0.071173 | 0.071173 | 0.071173 | 0.0 | 13.71 Comm | 0.019675 | 0.019675 | 0.019675 | 0.0 | 3.79 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.06 Other | | 0.04531 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 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 : 7225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7225 -1593.0969 -1593.0969 141.27603 -618.17046 667.77401 374.22454 -1593.0969 0 7300 -1593.0971 -1593.0971 -10.401848 -12.044545 -0.91927648 -18.241722 -1593.0971 0 7400 -1593.0971 -1593.0971 1.0595004 1.6082219 0.26154193 1.3087372 -1593.0971 0 7500 -1593.0971 -1593.0971 -0.21964871 -1.0020361 0.60416274 -0.26107272 -1593.0971 0 7600 -1593.0971 -1593.0971 0.016401339 0.015831754 0.015022554 0.01834971 -1593.0971 0 7700 -1593.0971 -1593.0971 0.00044100282 -0.005646461 0.00098311161 0.0059863579 -1593.0971 0 7722 -1593.0971 -1593.0971 0.0012058684 0.0011941268 0.0010770349 0.0013464434 -1593.0971 0 Loop time of 0.765841 on 1 procs for 497 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1593.09694906 -1593.09707506 -1593.09707506 Force two-norm initial, final = 1.13749 3.01168e-06 Force max component initial, final = 0.766802 1.54611e-06 Final line search alpha, max atom move = 1 1.54611e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60292 | 0.60292 | 0.60292 | 0.0 | 78.73 Neigh | 0.064377 | 0.064377 | 0.064377 | 0.0 | 8.41 Comm | 0.028162 | 0.028162 | 0.028162 | 0.0 | 3.68 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.07 Other | | 0.06976 | | | 9.11 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 = 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 : 7722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7722 -1593.056 -1593.056 176.0692 -607.31268 669.80816 465.71211 -1593.056 0 7800 -1593.0561 -1593.0561 36.921942 11.789047 38.269873 60.706905 -1593.0561 0 7900 -1593.0561 -1593.0561 0.16511991 -2.8162052 0.33973924 2.9718257 -1593.0561 0 8000 -1593.0561 -1593.0561 -0.13189 -0.20331986 0.15791522 -0.35026535 -1593.0561 0 8031 -1593.0561 -1593.0561 0.023601924 0.019606187 0.0041558522 0.047043734 -1593.0561 0 Loop time of 0.526054 on 1 procs for 309 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 = -1593.05595021 -1593.0561267 -1593.0561267 Force two-norm initial, final = 1.17933 7.52374e-05 Force max component initial, final = 0.769147 5.40205e-05 Final line search alpha, max atom move = 1 5.40205e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36718 | 0.36718 | 0.36718 | 0.0 | 69.80 Neigh | 0.095791 | 0.095791 | 0.095791 | 0.0 | 18.21 Comm | 0.020539 | 0.020539 | 0.020539 | 0.0 | 3.90 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.06 Other | | 0.04219 | | | 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: 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 = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8031 -1593.0075 -1593.0075 208.27125 -595.48097 669.90329 550.39143 -1593.0075 0 8100 -1593.0078 -1593.0078 1.1058917 -2.5977322 -0.32207811 6.2374855 -1593.0078 0 8200 -1593.0078 -1593.0078 0.97898216 -0.47987234 2.6972973 0.71952155 -1593.0078 0 8300 -1593.0078 -1593.0078 0.10672982 -0.066364359 0.20657234 0.17998149 -1593.0078 0 8400 -1593.0078 -1593.0078 0.052513803 0.016570345 0.40323456 -0.2622635 -1593.0078 0 8500 -1593.0078 -1593.0078 0.00092249162 0.00061909426 0.00019814993 0.0019502307 -1593.0078 0 8600 -1593.0078 -1593.0078 9.5824882e-06 2.9342354e-05 4.2874902e-05 -4.3469791e-05 -1593.0078 0 8700 -1593.0078 -1593.0078 1.34879e-06 2.3439233e-06 1.712413e-06 -9.9663388e-09 -1593.0078 0 8751 -1593.0078 -1593.0078 1.6839042e-06 2.2497997e-06 1.852992e-06 9.48921e-07 -1593.0078 0 Loop time of 1.06117 on 1 procs for 720 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1593.00753324 -1593.00776583 -1593.00776583 Force two-norm initial, final = 1.22326 3.54055e-09 Force max component initial, final = 0.769268 2.58367e-09 Final line search alpha, max atom move = 1 2.58367e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86136 | 0.86136 | 0.86136 | 0.0 | 81.17 Neigh | 0.061926 | 0.061926 | 0.061926 | 0.0 | 5.84 Comm | 0.038229 | 0.038229 | 0.038229 | 0.0 | 3.60 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.07 Other | | 0.09877 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 8751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8751 -1592.9524 -1592.9524 237.72397 -582.92548 668.34293 627.75446 -1592.9524 0 8800 -1592.9526 -1592.9526 71.817792 109.78375 82.684434 22.985189 -1592.9526 0 8900 -1592.9526 -1592.9526 0.24611439 -0.96241724 -3.0096233 4.7103837 -1592.9526 0 9000 -1592.9526 -1592.9526 0.0091560222 -0.43720904 -0.023078047 0.48775515 -1592.9526 0 9100 -1592.9526 -1592.9526 0.00022735597 0.00031248512 -7.6280658e-05 0.00044586346 -1592.9526 0 9200 -1592.9526 -1592.9526 -2.293212e-08 2.464053e-07 -2.5494066e-07 -6.0260993e-08 -1592.9526 0 9240 -1592.9526 -1592.9526 -3.2957459e-08 -4.3170922e-08 -2.1524742e-08 -3.4176713e-08 -1592.9526 0 Loop time of 0.733567 on 1 procs for 489 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.95235242 -1592.952644 -1592.952644 Force two-norm initial, final = 1.26712 7.89608e-11 Force max component initial, final = 0.767491 4.95785e-11 Final line search alpha, max atom move = 1 4.95785e-11 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57037 | 0.57037 | 0.57037 | 0.0 | 77.75 Neigh | 0.071916 | 0.071916 | 0.071916 | 0.0 | 9.80 Comm | 0.027018 | 0.027018 | 0.027018 | 0.0 | 3.68 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.06 Other | | 0.06369 | | | 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: 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 = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9240 -1592.8911 -1592.8911 264.4772 -569.70534 665.21105 697.92589 -1592.8911 0 9300 -1592.8914 -1592.8914 5.8606127 23.711613 -19.03301 12.903235 -1592.8914 0 9400 -1592.8914 -1592.8914 0.89527807 -0.27427547 1.7785244 1.1815852 -1592.8914 0 9500 -1592.8914 -1592.8914 -0.15958612 0.050075262 -1.1344033 0.60556965 -1592.8914 0 9600 -1592.8914 -1592.8914 -0.0073509139 -0.001280964 -0.00095731955 -0.019814458 -1592.8914 0 9700 -1592.8914 -1592.8914 0.021199457 0.052376274 0.062665442 -0.051443344 -1592.8914 0 9800 -1592.8914 -1592.8914 0.0013680947 0.0030737569 0.0013870289 -0.00035650166 -1592.8914 0 9807 -1592.8914 -1592.8914 -0.002189073 0.0046948121 -0.011153174 -0.00010885749 -1592.8914 0 Loop time of 1.01841 on 1 procs for 567 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 = -1592.89106277 -1592.89141424 -1592.89141424 Force two-norm initial, final = 1.30926 1.4672e-05 Force max component initial, final = 0.801479 1.28078e-05 Final line search alpha, max atom move = 1 1.28078e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77653 | 0.77653 | 0.77653 | 0.0 | 76.25 Neigh | 0.09975 | 0.09975 | 0.09975 | 0.0 | 9.79 Comm | 0.046281 | 0.046281 | 0.046281 | 0.0 | 4.54 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.05 Other | | 0.09517 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59819 ave 59819 max 59819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59819 Ave neighs/atom = 515.681 Neighbor list builds = 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 : 9807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9807 -1592.8243 -1592.8243 288.51304 -555.94084 660.5697 760.91025 -1592.8243 0 9900 -1592.8247 -1592.8247 -3.1765353 -3.8547638 14.969329 -20.644171 -1592.8247 0 10000 -1592.8247 -1592.8247 -1.2411951 -0.24631669 -2.9286157 -0.54865295 -1592.8247 0 10100 -1592.8247 -1592.8247 1.9037892 3.6290952 -1.1512978 3.2335702 -1592.8247 0 10200 -1592.8247 -1592.8247 0.10991132 -0.17616698 0.18435236 0.32154859 -1592.8247 0 10300 -1592.8247 -1592.8247 0.0063669454 0.0089264155 0.006544501 0.0036299196 -1592.8247 0 10400 -1592.8247 -1592.8247 0.0047169698 0.0074856758 0.0014814834 0.0051837502 -1592.8247 0 10500 -1592.8247 -1592.8247 0.0072240285 0.0011321376 0.021135018 -0.0005950701 -1592.8247 0 10600 -1592.8247 -1592.8247 -3.2276548e-06 -7.4598414e-05 -4.7044173e-05 0.00011195962 -1592.8247 0 10684 -1592.8247 -1592.8247 1.1561911e-07 2.4054812e-07 4.6820168e-08 5.9489041e-08 -1592.8247 0 Loop time of 1.28073 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.82431397 -1592.82472419 -1592.82472419 Force two-norm initial, final = 1.34837 3.08161e-10 Force max component initial, final = 0.873829 2.76264e-10 Final line search alpha, max atom move = 1 2.76264e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.041 | 1.041 | 1.041 | 0.0 | 81.28 Neigh | 0.07578 | 0.07578 | 0.07578 | 0.0 | 5.92 Comm | 0.045701 | 0.045701 | 0.045701 | 0.0 | 3.57 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.06 Other | | 0.1173 | | | 9.16 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: 59819 ave 59819 max 59819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59819 Ave neighs/atom = 515.681 Neighbor list builds = 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 : 10684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10684 -1592.7527 -1592.7527 309.87169 -541.74446 654.53799 816.82155 -1592.7527 0 10700 -1592.7531 -1592.7531 -34.958925 -71.19094 2.8590075 -36.544844 -1592.7531 0 10800 -1592.7532 -1592.7532 -0.82242286 -9.0786576 13.36578 -6.7543909 -1592.7532 0 10900 -1592.7532 -1592.7532 -0.22926776 -0.38563418 0.018877667 -0.32104676 -1592.7532 0 11000 -1592.7532 -1592.7532 0.085989712 -0.10842765 0.11028081 0.25611598 -1592.7532 0 11100 -1592.7532 -1592.7532 -0.004657148 -0.035648408 0.022243215 -0.00056625134 -1592.7532 0 11200 -1592.7532 -1592.7532 -0.00055948028 -0.00092927343 -0.00061989722 -0.00012927019 -1592.7532 0 11300 -1592.7532 -1592.7532 5.0737548e-06 -1.232388e-05 2.1501825e-05 6.0433201e-06 -1592.7532 0 11400 -1592.7532 -1592.7532 5.3559485e-07 7.3765243e-07 8.0150062e-07 6.7631489e-08 -1592.7532 0 Loop time of 1.04855 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 = -1592.752744 -1592.75321019 -1592.75321019 Force two-norm initial, final = 1.38357 1.63653e-09 Force max component initial, final = 0.938062 9.20462e-10 Final line search alpha, max atom move = 1 9.20462e-10 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8411 | 0.8411 | 0.8411 | 0.0 | 80.22 Neigh | 0.074855 | 0.074855 | 0.074855 | 0.0 | 7.14 Comm | 0.037499 | 0.037499 | 0.037499 | 0.0 | 3.58 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.07 Other | | 0.09425 | | | 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: 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 = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11400 -1592.677 -1592.677 328.6019 -527.19178 647.17271 865.82475 -1592.677 0 11500 -1592.6775 -1592.6775 -4.7414932 0.51542223 -4.3281622 -10.41174 -1592.6775 0 11600 -1592.6775 -1592.6775 -0.93058785 -2.69634 2.4532185 -2.548642 -1592.6775 0 11700 -1592.6775 -1592.6775 0.5987306 1.0901822 -0.45957759 1.1655872 -1592.6775 0 11800 -1592.6775 -1592.6775 0.043669439 0.082487367 0.087852498 -0.039331549 -1592.6775 0 11900 -1592.6775 -1592.6775 0.0041691167 0.0015040693 4.7291962e-05 0.010955989 -1592.6775 0 12000 -1592.6775 -1592.6775 -4.7059824e-05 0.0047662002 -0.0092902192 0.0043828395 -1592.6775 0 12100 -1592.6775 -1592.6775 -0.00016931357 -0.00047338669 -0.0003859753 0.00035142127 -1592.6775 0 12137 -1592.6775 -1592.6775 -0.00017981483 -0.00017622907 -0.00016096671 -0.00020224871 -1592.6775 0 Loop time of 1.07778 on 1 procs for 737 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.67697425 -1592.6774923 -1592.6774923 Force two-norm initial, final = 1.4142 3.61063e-07 Force max component initial, final = 0.994366 2.32273e-07 Final line search alpha, max atom move = 1 2.32273e-07 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86153 | 0.86153 | 0.86153 | 0.0 | 79.93 Neigh | 0.080453 | 0.080453 | 0.080453 | 0.0 | 7.46 Comm | 0.038656 | 0.038656 | 0.038656 | 0.0 | 3.59 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.06 Other | | 0.09632 | | | 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: 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 = 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 : 12137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12137 -1592.5977 -1592.5977 367.12904 -459.91733 649.80788 911.49657 -1592.5977 0 12200 -1592.5982 -1592.5982 -9.6257737 45.375691 -92.660084 18.407072 -1592.5982 0 12300 -1592.5982 -1592.5982 1.0746582 -6.8002315 -13.48952 23.513726 -1592.5982 0 12400 -1592.5982 -1592.5982 0.018052629 -0.12926785 0.47344754 -0.2900218 -1592.5982 0 12500 -1592.5982 -1592.5982 -0.12574627 0.1762706 -0.59597442 0.042465 -1592.5982 0 12600 -1592.5982 -1592.5982 0.00011340984 0.00069169616 4.1042778e-05 -0.00039250943 -1592.5982 0 12700 -1592.5982 -1592.5982 5.1229638e-05 3.4808521e-05 8.5855063e-05 3.3025329e-05 -1592.5982 0 12712 -1592.5982 -1592.5982 8.1945028e-05 0.00011075822 1.4443723e-05 0.00012063314 -1592.5982 0 Loop time of 0.890766 on 1 procs for 575 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.59765385 -1592.59822083 -1592.59822083 Force two-norm initial, final = 1.42613 1.92066e-07 Force max component initial, final = 1.04685 1.38546e-07 Final line search alpha, max atom move = 1 1.38546e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68471 | 0.68471 | 0.68471 | 0.0 | 76.87 Neigh | 0.095135 | 0.095135 | 0.095135 | 0.0 | 10.68 Comm | 0.032834 | 0.032834 | 0.032834 | 0.0 | 3.69 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.06 Other | | 0.07741 | | | 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: 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 = 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 : 12712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12712 -1592.5154 -1592.5154 358.29735 -497.71149 628.69196 943.91158 -1592.5154 0 12800 -1592.516 -1592.516 -18.725326 -17.499998 -8.8422584 -29.833722 -1592.516 0 12900 -1592.516 -1592.516 3.359443 0.076799458 3.2244928 6.7770368 -1592.516 0 13000 -1592.516 -1592.516 -0.94309076 0.47990451 -1.522191 -1.7869857 -1592.516 0 13100 -1592.516 -1592.516 0.34043645 0.77538069 0.86167189 -0.61574324 -1592.516 0 13200 -1592.516 -1592.516 -0.033846245 -0.14488537 -0.067231827 0.11057846 -1592.516 0 13300 -1592.516 -1592.516 -0.00012991797 -0.03972859 -0.014033566 0.053372403 -1592.516 0 13400 -1592.516 -1592.516 0.043710061 0.0012481418 0.013072324 0.11680972 -1592.516 0 13500 -1592.516 -1592.516 -0.00055751408 0.0025733509 -0.0041436902 -0.00010220287 -1592.516 0 13600 -1592.516 -1592.516 -2.4710381e-07 1.7752415e-06 -8.702671e-08 -2.4295262e-06 -1592.516 0 13659 -1592.516 -1592.516 -2.4977935e-08 1.2855694e-07 -1.1378099e-07 -8.9709753e-08 -1592.516 0 Loop time of 1.38153 on 1 procs for 947 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.51537423 -1592.5159798 -1592.5159798 Force two-norm initial, final = 1.46034 9.42076e-10 Force max component initial, final = 1.08411 2.2921e-10 Final line search alpha, max atom move = 1 2.2921e-10 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1236 | 1.1236 | 1.1236 | 0.0 | 81.33 Neigh | 0.081056 | 0.081056 | 0.081056 | 0.0 | 5.87 Comm | 0.049202 | 0.049202 | 0.049202 | 0.0 | 3.56 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.07 Other | | 0.1265 | | | 9.16 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: 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 = 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 : 13659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13659 -1592.4308 -1592.4308 436.54712 -375.62197 621.65624 1063.6071 -1592.4308 0 13700 -1592.4315 -1592.4315 -11.729278 -9.3996716 -8.7462628 -17.041899 -1592.4315 0 13800 -1592.4315 -1592.4315 -1.5964896 2.8812044 -5.9204427 -1.7502306 -1592.4315 0 13900 -1592.4315 -1592.4315 -1.0846355 -1.5556602 -1.2559247 -0.44232157 -1592.4315 0 14000 -1592.4315 -1592.4315 -0.24358842 -0.29921395 -0.22327691 -0.2082744 -1592.4315 0 14100 -1592.4315 -1592.4315 0.00010692895 -0.00024492198 0.00055104861 1.4660213e-05 -1592.4315 0 14200 -1592.4315 -1592.4315 1.38077e-06 -2.6869755e-05 1.8049948e-05 1.2962117e-05 -1592.4315 0 14267 -1592.4315 -1592.4315 2.4720726e-07 5.3186527e-07 -1.0320428e-07 3.1296079e-07 -1592.4315 0 Loop time of 0.945066 on 1 procs for 608 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.43084801 -1592.43152544 -1592.43152544 Force two-norm initial, final = 1.51875 7.25399e-10 Force max component initial, final = 1.22163 6.10926e-10 Final line search alpha, max atom move = 1 6.10926e-10 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72996 | 0.72996 | 0.72996 | 0.0 | 77.24 Neigh | 0.096666 | 0.096666 | 0.096666 | 0.0 | 10.23 Comm | 0.034679 | 0.034679 | 0.034679 | 0.0 | 3.67 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.06 Other | | 0.08306 | | | 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: 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 = 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 : 14267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14267 -1592.3445 -1592.3445 378.1309 -467.59956 605.87301 996.11923 -1592.3445 0 14300 -1592.3451 -1592.3451 18.655611 32.701391 21.468987 1.7964562 -1592.3451 0 14400 -1592.3451 -1592.3451 -2.2076265 -15.434728 -1.0894834 9.9013319 -1592.3451 0 14500 -1592.3451 -1592.3451 -0.81370492 0.99886342 -3.2895517 -0.15042649 -1592.3451 0 14584 -1592.3451 -1592.3451 -0.30070788 -0.23350037 -0.12846777 -0.54015551 -1592.3451 0 Loop time of 0.50611 on 1 procs for 317 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.34448192 -1592.34514907 -1592.34514907 Force two-norm initial, final = 1.48427 0.000877213 Force max component initial, final = 1.14416 0.000620425 Final line search alpha, max atom move = 1 0.000620425 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3635 | 0.3635 | 0.3635 | 0.0 | 71.82 Neigh | 0.082729 | 0.082729 | 0.082729 | 0.0 | 16.35 Comm | 0.019265 | 0.019265 | 0.019265 | 0.0 | 3.81 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.06 Other | | 0.04027 | | | 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: 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 = 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 : 14584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14584 -1592.2566 -1592.2566 384.78215 -452.57358 593.17706 1013.743 -1592.2566 0 14600 -1592.2572 -1592.2572 -163.62909 -367.34695 109.38357 -232.92388 -1592.2572 0 14700 -1592.2573 -1592.2573 3.8816203 45.840586 -11.641881 -22.553843 -1592.2573 0 14800 -1592.2573 -1592.2573 -0.019721437 0.78986153 -0.68134729 -0.16767855 -1592.2573 0 14900 -1592.2573 -1592.2573 0.55593956 0.45559265 0.86945378 0.34277224 -1592.2573 0 15000 -1592.2573 -1592.2573 0.0027920445 0.0045467859 0.015274277 -0.011444929 -1592.2573 0 15100 -1592.2573 -1592.2573 0.00011067573 0.00014995452 -9.2283639e-05 0.0002743563 -1592.2573 0 15169 -1592.2573 -1592.2573 -1.123466e-06 -3.9222484e-06 -9.2351547e-07 1.4753658e-06 -1592.2573 0 Loop time of 0.965534 on 1 procs for 585 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.25661913 -1592.25730748 -1592.25730748 Force two-norm initial, final = 1.48853 7.29407e-09 Force max component initial, final = 1.16444 4.50561e-09 Final line search alpha, max atom move = 1 4.50561e-09 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73193 | 0.73193 | 0.73193 | 0.0 | 75.81 Neigh | 0.10999 | 0.10999 | 0.10999 | 0.0 | 11.39 Comm | 0.036207 | 0.036207 | 0.036207 | 0.0 | 3.75 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.06 Other | | 0.08665 | | | 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: 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 = 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 : 15169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15169 -1592.1678 -1592.1678 434.74533 -392.31725 642.4366 1054.1166 -1592.1678 0 15200 -1592.1685 -1592.1685 -88.763152 104.20681 -30.335672 -340.1606 -1592.1685 0 15300 -1592.1686 -1592.1686 2.5833809 3.4907427 3.1810976 1.0783025 -1592.1686 0 15400 -1592.1686 -1592.1686 -0.41405149 -1.4813777 0.50102404 -0.26180079 -1592.1686 0 15500 -1592.1686 -1592.1686 -1.683763 -1.1478214 -1.8392878 -2.0641799 -1592.1686 0 15600 -1592.1686 -1592.1686 0.0075056255 0.0076898339 0.0071936518 0.007633391 -1592.1686 0 15700 -1592.1686 -1592.1686 0.00029313196 0.00017419843 0.00051462603 0.00019057141 -1592.1686 0 15800 -1592.1686 -1592.1686 -4.0414541e-07 -4.3265536e-06 -4.1186373e-07 3.5259811e-06 -1592.1686 0 15804 -1592.1686 -1592.1686 -3.0563803e-08 -2.0292617e-07 3.6521262e-07 -2.5397786e-07 -1592.1686 0 Loop time of 1.00858 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.16783315 -1592.16855453 -1592.16855453 Force two-norm initial, final = 1.53096 1.31523e-09 Force max component initial, final = 1.21086 4.19524e-10 Final line search alpha, max atom move = 1 4.19524e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77507 | 0.77507 | 0.77507 | 0.0 | 76.85 Neigh | 0.10604 | 0.10604 | 0.10604 | 0.0 | 10.51 Comm | 0.037071 | 0.037071 | 0.037071 | 0.0 | 3.68 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.06 Other | | 0.08961 | | | 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: 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 = 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 : 15804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15804 -1592.0786 -1592.0786 392.70917 -421.87737 565.34937 1034.6555 -1592.0786 0 15900 -1592.0793 -1592.0793 -12.854282 -37.362634 -2.4260252 1.2258132 -1592.0793 0 16000 -1592.0793 -1592.0793 0.36478523 3.8986855 -0.3943912 -2.4099386 -1592.0793 0 16100 -1592.0793 -1592.0793 -0.073037355 -0.36540581 -0.14349175 0.2897855 -1592.0793 0 16200 -1592.0793 -1592.0793 -0.0074322553 -0.053397755 -0.0011609228 0.032261912 -1592.0793 0 16288 -1592.0793 -1592.0793 0.0018987703 -0.0012911822 0.0080439592 -0.001056466 -1592.0793 0 Loop time of 0.740454 on 1 procs for 484 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.07859228 -1592.07933066 -1592.07933066 Force two-norm initial, final = 1.48296 1.51046e-05 Force max component initial, final = 1.18855 9.24061e-06 Final line search alpha, max atom move = 1 9.24061e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56215 | 0.56215 | 0.56215 | 0.0 | 75.92 Neigh | 0.087193 | 0.087193 | 0.087193 | 0.0 | 11.78 Comm | 0.027423 | 0.027423 | 0.027423 | 0.0 | 3.70 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.06 Other | | 0.06317 | | | 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: 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 = 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 : 16288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16288 -1591.9894 -1591.9894 393.45476 -406.55622 550.05793 1036.8626 -1591.9894 0 16300 -1591.99 -1591.99 -51.720191 -23.68666 -188.25497 56.781059 -1591.99 0 16400 -1591.9901 -1591.9901 -3.3123017 2.3790643 -8.1536283 -4.1623413 -1591.9901 0 16500 -1591.9901 -1591.9901 -0.034778872 -2.1714202 0.67958453 1.3874991 -1591.9901 0 16600 -1591.9901 -1591.9901 0.011948058 0.30968099 -0.42331022 0.1494734 -1591.9901 0 16700 -1591.9901 -1591.9901 -0.02157684 -0.19602817 -0.46791548 0.59921313 -1591.9901 0 16800 -1591.9901 -1591.9901 0.006998403 -0.02675772 -0.095861401 0.14361433 -1591.9901 0 16900 -1591.9901 -1591.9901 -0.041374568 -0.12909704 -0.14963744 0.15461078 -1591.9901 0 17000 -1591.9901 -1591.9901 0.071315847 0.065912166 0.14816925 -0.00013387906 -1591.9901 0 17100 -1591.9901 -1591.9901 -0.00018482281 -4.1219563e-05 5.3458588e-05 -0.00056670746 -1591.9901 0 17200 -1591.9901 -1591.9901 -7.9620568e-08 -3.2145304e-06 3.255657e-06 -2.7998831e-07 -1591.9901 0 17300 -1591.9901 -1591.9901 7.8932249e-09 -4.8749632e-08 2.2034057e-07 -1.4791126e-07 -1591.9901 0 17360 -1591.9901 -1591.9901 2.3092544e-09 -1.0145358e-08 -1.7045988e-08 3.4119109e-08 -1591.9901 0 Loop time of 1.55396 on 1 procs for 1072 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.98942873 -1591.9901399 -1591.9901399 Force two-norm initial, final = 1.4719 5.20757e-11 Force max component initial, final = 1.19114 3.91953e-11 Final line search alpha, max atom move = 1 3.91953e-11 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2607 | 1.2607 | 1.2607 | 0.0 | 81.13 Neigh | 0.095223 | 0.095223 | 0.095223 | 0.0 | 6.13 Comm | 0.055298 | 0.055298 | 0.055298 | 0.0 | 3.56 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.02 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.06 Other | | 0.1415 | | | 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: 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 = 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 : 17360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17360 -1591.9005 -1591.9005 482.66103 -342.95856 539.88312 1251.0585 -1591.9005 0 17400 -1591.9012 -1591.9012 -18.401064 10.70129 -33.780591 -32.123891 -1591.9012 0 17500 -1591.9013 -1591.9013 -5.4226819 -11.498539 -7.5452088 2.7757024 -1591.9013 0 17600 -1591.9013 -1591.9013 -3.1247368 -0.66980361 -1.473914 -7.2304928 -1591.9013 0 17700 -1591.9013 -1591.9013 0.87316371 3.4791856 1.2122704 -2.0719648 -1591.9013 0 17800 -1591.9013 -1591.9013 0.71964165 0.42088467 1.0526262 0.68541411 -1591.9013 0 17900 -1591.9013 -1591.9013 -0.068058424 -0.053838322 -0.07967869 -0.070658261 -1591.9013 0 17992 -1591.9013 -1591.9013 0.0156291 0.0096143673 -0.013374408 0.05064734 -1591.9013 0 Loop time of 0.959129 on 1 procs for 632 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.90049524 -1591.901283 -1591.901283 Force two-norm initial, final = 1.65493 9.49969e-05 Force max component initial, final = 1.43725 5.81846e-05 Final line search alpha, max atom move = 1 5.81846e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74449 | 0.74449 | 0.74449 | 0.0 | 77.62 Neigh | 0.094266 | 0.094266 | 0.094266 | 0.0 | 9.83 Comm | 0.035125 | 0.035125 | 0.035125 | 0.0 | 3.66 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.06 Other | | 0.08452 | | | 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: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 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 : 17992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17992 -1591.8124 -1591.8124 390.39025 -376.19883 518.70718 1028.6624 -1591.8124 0 18000 -1591.8129 -1591.8129 -39.308129 215.87626 -82.835728 -250.96492 -1591.8129 0 18100 -1591.8131 -1591.8131 -3.8626812 -3.6468594 -3.8827281 -4.0584561 -1591.8131 0 18200 -1591.8131 -1591.8131 -0.82386603 0.24688947 -2.3845392 -0.33394841 -1591.8131 0 18300 -1591.8131 -1591.8131 1.6100952 -0.1958563 3.3845419 1.6416 -1591.8131 0 18400 -1591.8131 -1591.8131 -0.049078632 0.2204869 -0.033661423 -0.33406138 -1591.8131 0 18500 -1591.8131 -1591.8131 0.0013040567 0.0078966244 0.0019998669 -0.0059843213 -1591.8131 0 18600 -1591.8131 -1591.8131 0.00074038005 0.00012586797 0.00080240801 0.0012928642 -1591.8131 0 18700 -1591.8131 -1591.8131 -6.5180175e-08 -5.0418154e-06 -2.7559572e-06 7.6022321e-06 -1591.8131 0 18796 -1591.8131 -1591.8131 8.3804831e-08 1.4751664e-07 7.8905781e-08 2.4992068e-08 -1591.8131 0 Loop time of 1.22022 on 1 procs for 804 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.81244764 -1591.81314448 -1591.81314448 Force two-norm initial, final = 1.43753 2.33341e-10 Force max component initial, final = 1.18181 1.69489e-10 Final line search alpha, max atom move = 1 1.69489e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98199 | 0.98199 | 0.98199 | 0.0 | 80.48 Neigh | 0.078046 | 0.078046 | 0.078046 | 0.0 | 6.40 Comm | 0.044364 | 0.044364 | 0.044364 | 0.0 | 3.64 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.06 Other | | 0.1149 | | | 9.41 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: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 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 : 18796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18796 -1591.7252 -1591.7252 386.95215 -361.45985 502.66452 1019.6518 -1591.7252 0 18800 -1591.7253 -1591.7253 -709.02529 -1285.0161 -962.14424 120.08447 -1591.7253 0 18900 -1591.7259 -1591.7259 -2.3816423 4.5387187 7.7454293 -19.429075 -1591.7259 0 19000 -1591.7259 -1591.7259 1.2188346 1.1775922 3.3443464 -0.86543474 -1591.7259 0 19100 -1591.7259 -1591.7259 0.18278224 0.13031541 0.23616297 0.18186834 -1591.7259 0 19200 -1591.7259 -1591.7259 -0.032394647 -0.018930313 -0.057571559 -0.020682069 -1591.7259 0 19300 -1591.7259 -1591.7259 -0.047331381 -0.035403749 -0.05846015 -0.048130244 -1591.7259 0 19400 -1591.7259 -1591.7259 -0.0070171264 -0.0049523191 -0.0031609132 -0.012938147 -1591.7259 0 19500 -1591.7259 -1591.7259 8.7789058e-05 0.078391002 -0.042317488 -0.035810146 -1591.7259 0 19600 -1591.7259 -1591.7259 -3.2732397e-05 -3.7276191e-05 -3.8280644e-05 -2.2640355e-05 -1591.7259 0 19679 -1591.7259 -1591.7259 3.7335169e-07 1.2660122e-06 2.9068027e-06 -3.0527598e-06 -1591.7259 0 Loop time of 1.34904 on 1 procs for 883 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.72520336 -1591.72588608 -1591.72588608 Force two-norm initial, final = 1.41554 5.07783e-09 Force max component initial, final = 1.1715 3.50735e-09 Final line search alpha, max atom move = 1 3.50735e-09 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.084 | 1.084 | 1.084 | 0.0 | 80.36 Neigh | 0.088648 | 0.088648 | 0.088648 | 0.0 | 6.57 Comm | 0.0488 | 0.0488 | 0.0488 | 0.0 | 3.62 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.06 Other | | 0.1265 | | | 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: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 88 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19679 -1591.6391 -1591.6391 382.1935 -346.85585 486.24814 1007.1882 -1591.6391 0 19700 -1591.6397 -1591.6397 -81.873824 -141.89389 9.7217179 -113.44929 -1591.6397 0 19800 -1591.6398 -1591.6398 14.07869 -13.793745 33.49664 22.533175 -1591.6398 0 19900 -1591.6398 -1591.6398 -1.9981295 -0.3119168 -2.9016224 -2.7808492 -1591.6398 0 20000 -1591.6398 -1591.6398 1.3017602 0.97905913 1.9618365 0.96438511 -1591.6398 0 20100 -1591.6398 -1591.6398 -0.009129628 0.034170411 0.0071538139 -0.068713109 -1591.6398 0 20200 -1591.6398 -1591.6398 -0.021230393 -0.1121702 0.076928499 -0.028449475 -1591.6398 0 20215 -1591.6398 -1591.6398 -0.048585728 0.039472875 -0.098123561 -0.087106498 -1591.6398 0 Loop time of 0.846603 on 1 procs for 536 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.63913961 -1591.63980394 -1591.63980394 Force two-norm initial, final = 1.39002 0.000209224 Force max component initial, final = 1.15722 0.000112743 Final line search alpha, max atom move = 1 0.000112743 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64957 | 0.64957 | 0.64957 | 0.0 | 76.73 Neigh | 0.089574 | 0.089574 | 0.089574 | 0.0 | 10.58 Comm | 0.031421 | 0.031421 | 0.031421 | 0.0 | 3.71 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.06 Other | | 0.07539 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59723 ave 59723 max 59723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59723 Ave neighs/atom = 514.853 Neighbor list builds = 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 : 20215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20215 -1591.5545 -1591.5545 376.15068 -332.36441 469.42294 991.3935 -1591.5545 0 20300 -1591.5552 -1591.5552 10.975136 -0.068257607 63.361526 -30.367862 -1591.5552 0 20400 -1591.5552 -1591.5552 -1.8267969 -4.6233491 -0.59444425 -0.26259741 -1591.5552 0 20500 -1591.5552 -1591.5552 -0.9308511 -0.18295339 -0.54410534 -2.0654946 -1591.5552 0 20600 -1591.5552 -1591.5552 0.28857015 0.22721036 0.57102177 0.067478303 -1591.5552 0 20637 -1591.5552 -1591.5552 -0.66132514 -0.85188541 -0.88855861 -0.2435314 -1591.5552 0 Loop time of 0.726966 on 1 procs for 422 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.55452819 -1591.5551701 -1591.5551701 Force two-norm initial, final = 1.361 0.00149289 Force max component initial, final = 1.13911 0.00102098 Final line search alpha, max atom move = 1 0.00102098 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50753 | 0.50753 | 0.50753 | 0.0 | 69.81 Neigh | 0.13147 | 0.13147 | 0.13147 | 0.0 | 18.09 Comm | 0.028187 | 0.028187 | 0.028187 | 0.0 | 3.88 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.06 Other | | 0.05928 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 20637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20637 -1591.4716 -1591.4716 368.40393 -318.96075 451.63995 972.53258 -1591.4716 0 20700 -1591.4722 -1591.4722 9.8650041 6.1845199 12.528753 10.881739 -1591.4722 0 20800 -1591.4722 -1591.4722 1.4965782 1.5579174 1.6639679 1.2678492 -1591.4722 0 20900 -1591.4722 -1591.4722 -0.22249425 -0.62275126 -0.75092525 0.70619376 -1591.4722 0 21000 -1591.4722 -1591.4722 -0.0011967564 0.0085464568 -0.019236735 0.0071000094 -1591.4722 0 21100 -1591.4722 -1591.4722 0.00072740466 -0.00014392436 0.0014241645 0.0009019738 -1591.4722 0 21199 -1591.4722 -1591.4722 -9.0200734e-06 1.9047039e-05 -2.4100609e-05 -2.200665e-05 -1591.4722 0 Loop time of 0.933058 on 1 procs for 562 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.471618 -1591.4722338 -1591.4722338 Force two-norm initial, final = 1.3288 4.3837e-08 Force max component initial, final = 1.11748 2.76933e-08 Final line search alpha, max atom move = 1 2.76933e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7162 | 0.7162 | 0.7162 | 0.0 | 76.76 Neigh | 0.094094 | 0.094094 | 0.094094 | 0.0 | 10.08 Comm | 0.035493 | 0.035493 | 0.035493 | 0.0 | 3.80 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.06 Other | | 0.08652 | | | 9.27 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: 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 = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21199 -1591.3907 -1591.3907 405.60281 -287.02104 525.25773 978.57173 -1591.3907 0 21200 -1591.3907 -1591.3907 -267.54384 -412.34433 -180.18321 -210.10399 -1591.3907 0 21300 -1591.3913 -1591.3913 -8.6634686 -1.5121332 -37.520614 13.042342 -1591.3913 0 21400 -1591.3913 -1591.3913 0.76024199 2.9104505 0.81160823 -1.4413327 -1591.3913 0 21500 -1591.3913 -1591.3913 1.1133257 0.75614576 1.4177098 1.1661215 -1591.3913 0 21600 -1591.3913 -1591.3913 0.089952178 -0.059998422 0.36011082 -0.030255865 -1591.3913 0 21700 -1591.3913 -1591.3913 0.064536036 0.075125092 0.028262304 0.090220713 -1591.3913 0 21800 -1591.3913 -1591.3913 -0.28368453 -0.2379984 -0.42777191 -0.18528329 -1591.3913 0 21900 -1591.3913 -1591.3913 0.0080518596 0.014132138 -0.020995601 0.031019041 -1591.3913 0 22000 -1591.3913 -1591.3913 -0.00087078372 -0.00079065907 -0.00135432 -0.00046737208 -1591.3913 0 22100 -1591.3913 -1591.3913 -0.00023220526 0.00017667115 0.00021596876 -0.0010892557 -1591.3913 0 22200 -1591.3913 -1591.3913 -0.00039478996 -0.00031614006 -0.00025787258 -0.00061035723 -1591.3913 0 22300 -1591.3913 -1591.3913 -2.4478411e-06 -3.3859694e-06 -1.3156939e-06 -2.6418599e-06 -1591.3913 0 22386 -1591.3913 -1591.3913 -6.335587e-08 -7.4899138e-08 -2.2930351e-08 -9.223812e-08 -1591.3913 0 Loop time of 1.75129 on 1 procs for 1187 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.39071129 -1591.39131829 -1591.39131829 Force two-norm initial, final = 1.35913 1.84328e-10 Force max component initial, final = 1.12446 1.05989e-10 Final line search alpha, max atom move = 1 1.05989e-10 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4201 | 1.4201 | 1.4201 | 0.0 | 81.09 Neigh | 0.10523 | 0.10523 | 0.10523 | 0.0 | 6.01 Comm | 0.062221 | 0.062221 | 0.062221 | 0.0 | 3.55 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.02 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.06 Other | | 0.1623 | | | 9.27 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: 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 = 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 : 22386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22386 -1591.312 -1591.312 351.52956 -289.88189 417.43705 927.0335 -1591.312 0 22400 -1591.3124 -1591.3124 -0.98698727 -24.054349 31.6395 -10.546113 -1591.3124 0 22500 -1591.3125 -1591.3125 -28.295235 -69.009728 -27.968947 12.092972 -1591.3125 0 22600 -1591.3125 -1591.3125 1.4088922 1.0043579 1.9409728 1.2813459 -1591.3125 0 22700 -1591.3125 -1591.3125 -0.56147975 -1.1160365 0.33920804 -0.90761084 -1591.3125 0 22800 -1591.3125 -1591.3125 -0.24313371 -0.22559635 -0.3918316 -0.11197319 -1591.3125 0 22900 -1591.3125 -1591.3125 -0.044775107 -0.029047148 -0.025584941 -0.079693233 -1591.3125 0 23000 -1591.3125 -1591.3125 -0.0036808873 0.025592703 -0.0015125324 -0.035122832 -1591.3125 0 23100 -1591.3125 -1591.3125 -0.014062633 -0.019096858 -0.0096687458 -0.013422296 -1591.3125 0 23200 -1591.3125 -1591.3125 -1.0447596e-06 8.8666017e-06 1.3969542e-05 -2.5970423e-05 -1591.3125 0 23300 -1591.3125 -1591.3125 -5.406807e-09 1.7649127e-07 1.6349536e-08 -2.0906123e-07 -1591.3125 0 23382 -1591.3125 -1591.3125 -2.2155152e-08 -2.5731629e-08 1.5608166e-08 -5.6341992e-08 -1591.3125 0 Loop time of 1.50785 on 1 procs for 996 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.31198607 -1591.31254405 -1591.31254405 Force two-norm initial, final = 1.25635 9.81545e-11 Force max component initial, final = 1.06528 6.47437e-11 Final line search alpha, max atom move = 1 6.47437e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2107 | 1.2107 | 1.2107 | 0.0 | 80.30 Neigh | 0.1007 | 0.1007 | 0.1007 | 0.0 | 6.68 Comm | 0.053989 | 0.053989 | 0.053989 | 0.0 | 3.58 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.06 Other | | 0.1412 | | | 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: 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 = 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 : 23382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23382 -1591.2356 -1591.2356 341.51498 -276.08273 399.89887 900.7288 -1591.2356 0 23400 -1591.236 -1591.236 29.239618 13.541948 -34.356672 108.53358 -1591.236 0 23500 -1591.2361 -1591.2361 29.672497 15.474776 54.032744 19.509971 -1591.2361 0 23600 -1591.2361 -1591.2361 0.39939829 -3.3354668 1.1784702 3.3551914 -1591.2361 0 23686 -1591.2361 -1591.2361 0.36707496 0.50705531 0.14954436 0.4446252 -1591.2361 0 Loop time of 0.503856 on 1 procs for 304 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.23556548 -1591.2360913 -1591.2360913 Force two-norm initial, final = 1.2165 0.00081479 Force max component initial, final = 1.03509 0.000582718 Final line search alpha, max atom move = 1 0.000582718 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35336 | 0.35336 | 0.35336 | 0.0 | 70.13 Neigh | 0.090764 | 0.090764 | 0.090764 | 0.0 | 18.01 Comm | 0.019419 | 0.019419 | 0.019419 | 0.0 | 3.85 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.06 Other | | 0.03993 | | | 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: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 Neighbor list builds = 88 Dangerous builds = 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 : 23686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23686 -1591.1617 -1591.1617 398.23793 -245.94419 476.27928 964.3787 -1591.1617 0 23700 -1591.1621 -1591.1621 -48.119404 24.801786 -120.04759 -49.112405 -1591.1621 0 23800 -1591.1622 -1591.1622 6.5875859 10.82459 -8.9468696 17.885037 -1591.1622 0 23900 -1591.1622 -1591.1622 0.057107991 0.14294196 -0.11528062 0.14366264 -1591.1622 0 24000 -1591.1622 -1591.1622 0.2932607 0.62603921 0.20576012 0.047982772 -1591.1622 0 24100 -1591.1622 -1591.1622 -0.0021162045 -0.0020529976 -0.0018714193 -0.0024241966 -1591.1622 0 24200 -1591.1622 -1591.1622 -0.00044348828 -0.00043184967 -0.00037613867 -0.0005224765 -1591.1622 0 24300 -1591.1622 -1591.1622 -0.0001070554 -0.00012345773 -9.7412737e-05 -0.00010029574 -1591.1622 0 24350 -1591.1622 -1591.1622 -3.9161737e-06 3.1936256e-06 -5.7223481e-07 -1.4369912e-05 -1591.1622 0 Loop time of 0.985511 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 = -1591.16168943 -1591.16221989 -1591.16221989 Force two-norm initial, final = 1.30396 5.42373e-08 Force max component initial, final = 1.10827 1.65139e-08 Final line search alpha, max atom move = 1 1.65139e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77731 | 0.77731 | 0.77731 | 0.0 | 78.87 Neigh | 0.083765 | 0.083765 | 0.083765 | 0.0 | 8.50 Comm | 0.035862 | 0.035862 | 0.035862 | 0.0 | 3.64 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.06 Other | | 0.0878 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59683 ave 59683 max 59683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59683 Ave neighs/atom = 514.509 Neighbor list builds = 88 Dangerous builds = 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 : 24350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24350 -1591.0906 -1591.0906 318.82004 -248.72265 363.96847 841.21429 -1591.0906 0 24400 -1591.091 -1591.091 131.38773 144.85398 99.471728 149.83747 -1591.091 0 24500 -1591.091 -1591.091 8.923418 16.672424 8.4208176 1.677012 -1591.091 0 24600 -1591.091 -1591.091 -2.448853 -4.1371748 -1.1957894 -2.0135947 -1591.091 0 24700 -1591.091 -1591.091 0.066169021 -0.0018323937 0.32026796 -0.1199285 -1591.091 0 24800 -1591.091 -1591.091 -0.00065265397 0.0011031178 -0.0012895229 -0.0017715569 -1591.091 0 24900 -1591.091 -1591.091 -0.0030805297 0.0067070943 -0.0087682943 -0.0071803892 -1591.091 0 25000 -1591.091 -1591.091 -0.00012450511 -0.0015904973 0.0018582245 -0.00064124244 -1591.091 0 25100 -1591.091 -1591.091 -1.9518776e-07 -1.4456133e-06 -2.174853e-06 3.034903e-06 -1591.091 0 25200 -1591.091 -1591.091 -9.3544002e-09 -5.0926149e-08 4.5057225e-08 -2.2194276e-08 -1591.091 0 25201 -1591.091 -1591.091 -1.006786e-08 -6.3380077e-09 -4.0108701e-08 1.6243127e-08 -1591.091 0 Loop time of 1.28501 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.09058915 -1591.09104676 -1591.09104676 Force two-norm initial, final = 1.1293 6.899e-11 Force max component initial, final = 0.966762 4.60958e-11 Final line search alpha, max atom move = 1 4.60958e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0277 | 1.0277 | 1.0277 | 0.0 | 79.98 Neigh | 0.091014 | 0.091014 | 0.091014 | 0.0 | 7.08 Comm | 0.046543 | 0.046543 | 0.046543 | 0.0 | 3.62 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.07 Other | | 0.1187 | | | 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: 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 = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25201 -1591.0222 -1591.0222 306.60786 -235.40653 346.1532 809.07691 -1591.0222 0 25300 -1591.0227 -1591.0227 13.72041 -4.0138299 20.954877 24.220182 -1591.0227 0 25400 -1591.0227 -1591.0227 -0.49630122 -0.28547357 -1.0108023 -0.1926278 -1591.0227 0 25500 -1591.0227 -1591.0227 0.63740395 -0.024706451 0.68133851 1.2555798 -1591.0227 0 25600 -1591.0227 -1591.0227 -0.00021716548 -0.0065935238 0.011386744 -0.0054447169 -1591.0227 0 25700 -1591.0227 -1591.0227 3.075399e-05 0.00070516847 -0.00016618832 -0.00044671818 -1591.0227 0 25800 -1591.0227 -1591.0227 1.2265883e-06 9.1453657e-07 1.7276984e-06 1.0375301e-06 -1591.0227 0 25870 -1591.0227 -1591.0227 8.6106777e-09 -2.0062798e-08 -2.0937115e-08 6.6831946e-08 -1591.0227 0 Loop time of 0.970861 on 1 procs for 669 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.02223888 -1591.02266162 -1591.02266162 Force two-norm initial, final = 1.08337 9.40381e-11 Force max component initial, final = 0.929856 7.68082e-11 Final line search alpha, max atom move = 1 7.68082e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77347 | 0.77347 | 0.77347 | 0.0 | 79.67 Neigh | 0.074559 | 0.074559 | 0.074559 | 0.0 | 7.68 Comm | 0.035023 | 0.035023 | 0.035023 | 0.0 | 3.61 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.06 Other | | 0.08706 | | | 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: 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 = 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 : 25870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25870 -1590.9568 -1590.9568 293.78978 -222.24074 328.28592 775.32417 -1590.9568 0 25900 -1590.9572 -1590.9572 -20.797508 -18.169286 -62.9919 18.76866 -1590.9572 0 26000 -1590.9572 -1590.9572 24.405671 47.43494 31.042998 -5.2609242 -1590.9572 0 26100 -1590.9572 -1590.9572 -0.86743039 -3.8095015 0.036101992 1.1711083 -1590.9572 0 26200 -1590.9572 -1590.9572 1.2820356 2.2965524 0.35134056 1.1982139 -1590.9572 0 26300 -1590.9572 -1590.9572 -0.34444999 -0.31451852 -0.47706022 -0.24177124 -1590.9572 0 26400 -1590.9572 -1590.9572 -0.17539192 -0.15552171 0.18205526 -0.55270932 -1590.9572 0 26458 -1590.9572 -1590.9572 -0.14066059 -0.17669631 -0.10678054 -0.1385049 -1590.9572 0 Loop time of 0.94929 on 1 procs for 588 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.95680371 -1590.95719145 -1590.95719145 Force two-norm initial, final = 1.03575 0.000313662 Force max component initial, final = 0.891091 0.000203088 Final line search alpha, max atom move = 1 0.000203088 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70803 | 0.70803 | 0.70803 | 0.0 | 74.59 Neigh | 0.12213 | 0.12213 | 0.12213 | 0.0 | 12.87 Comm | 0.036385 | 0.036385 | 0.036385 | 0.0 | 3.83 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.06 Other | | 0.08203 | | | 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: 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 = 122 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26458 -1590.8944 -1590.8944 280.28303 -209.39767 310.27838 739.96838 -1590.8944 0 26500 -1590.8947 -1590.8947 14.057562 -75.948299 63.821102 54.299883 -1590.8947 0 26600 -1590.8947 -1590.8947 3.6622304 5.2138815 3.164419 2.6083907 -1590.8947 0 26700 -1590.8948 -1590.8948 -1.9844931 -2.3291648 -2.2130612 -1.4112532 -1590.8948 0 26800 -1590.8948 -1590.8948 -0.012380959 -0.054632835 -0.0048785436 0.022368502 -1590.8948 0 26900 -1590.8948 -1590.8948 -0.0055835234 -0.0059889795 -0.00084835102 -0.0099132395 -1590.8948 0 27000 -1590.8948 -1590.8948 -2.6956442e-05 -1.9083834e-05 0.00022159466 -0.00028338016 -1590.8948 0 27100 -1590.8948 -1590.8948 -0.00034866182 0.00036810503 -0.0017412665 0.00032717604 -1590.8948 0 27200 -1590.8948 -1590.8948 -8.3794364e-05 -0.00037989103 0.00022507021 -9.6562272e-05 -1590.8948 0 27272 -1590.8948 -1590.8948 -1.3268295e-08 -1.096422e-08 -3.6994033e-09 -2.5141263e-08 -1590.8948 0 Loop time of 1.26753 on 1 procs for 814 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.89439734 -1590.89475058 -1590.89475058 Force two-norm initial, final = 0.986497 3.72332e-11 Force max component initial, final = 0.85048 2.88959e-11 Final line search alpha, max atom move = 1 2.88959e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0017 | 1.0017 | 1.0017 | 0.0 | 79.03 Neigh | 0.10026 | 0.10026 | 0.10026 | 0.0 | 7.91 Comm | 0.046457 | 0.046457 | 0.046457 | 0.0 | 3.67 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.07 Other | | 0.1181 | | | 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: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 108 Dangerous builds = 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 : 27272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27272 -1590.8351 -1590.8351 266.55847 -196.33825 292.46078 703.55288 -1590.8351 0 27300 -1590.8354 -1590.8354 -18.996515 31.393938 -75.091431 -13.292053 -1590.8354 0 27400 -1590.8354 -1590.8354 2.6967549 6.1749074 -0.13519225 2.0505496 -1590.8354 0 27500 -1590.8354 -1590.8354 0.062221568 2.0994301 -0.59928573 -1.3134797 -1590.8354 0 27600 -1590.8354 -1590.8354 -0.54419319 0.20494784 -0.31124297 -1.5262845 -1590.8354 0 27700 -1590.8354 -1590.8354 0.10561071 0.03383953 0.16507757 0.11791504 -1590.8354 0 27712 -1590.8354 -1590.8354 -0.00041771068 -0.013380291 0.045957276 -0.033830117 -1590.8354 0 Loop time of 0.687807 on 1 procs for 440 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 = -1590.83512314 -1590.83544178 -1590.83544178 Force two-norm initial, final = 0.936077 8.18057e-05 Force max component initial, final = 0.808648 5.28233e-05 Final line search alpha, max atom move = 1 5.28233e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50941 | 0.50941 | 0.50941 | 0.0 | 74.06 Neigh | 0.094361 | 0.094361 | 0.094361 | 0.0 | 13.72 Comm | 0.026074 | 0.026074 | 0.026074 | 0.0 | 3.79 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.06 Other | | 0.05745 | | | 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: 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 = 100 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27712 -1590.7791 -1590.7791 252.24561 -183.60237 274.57512 665.76406 -1590.7791 0 27800 -1590.7794 -1590.7794 -12.361896 18.746703 -27.735941 -28.09645 -1590.7794 0 27900 -1590.7794 -1590.7794 -1.3444719 -1.4071961 -1.0949723 -1.5312474 -1590.7794 0 28000 -1590.7794 -1590.7794 0.4717558 0.48457751 0.25104788 0.679642 -1590.7794 0 28100 -1590.7794 -1590.7794 -0.048268868 -0.013902659 -0.11993234 -0.010971605 -1590.7794 0 28200 -1590.7794 -1590.7794 -0.00099917695 0.00056037393 -0.0031487042 -0.00040920061 -1590.7794 0 28300 -1590.7794 -1590.7794 -9.5481286e-05 -0.0002239137 0.00021406482 -0.00027659498 -1590.7794 0 28400 -1590.7794 -1590.7794 -4.4950729e-05 -7.7112358e-05 -6.6638981e-06 -5.1075931e-05 -1590.7794 0 28500 -1590.7794 -1590.7794 -2.7942782e-07 7.8398323e-08 -5.0301133e-07 -4.1367044e-07 -1590.7794 0 28550 -1590.7794 -1590.7794 -1.4615569e-07 -4.0395232e-07 -1.4936638e-07 1.1485163e-07 -1590.7794 0 Loop time of 1.2287 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 = -1590.77907216 -1590.7793572 -1590.7793572 Force two-norm initial, final = 0.884285 5.33808e-10 Force max component initial, final = 0.765234 4.64321e-10 Final line search alpha, max atom move = 1 4.64321e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98878 | 0.98878 | 0.98878 | 0.0 | 80.47 Neigh | 0.082944 | 0.082944 | 0.082944 | 0.0 | 6.75 Comm | 0.044144 | 0.044144 | 0.044144 | 0.0 | 3.59 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.06 Other | | 0.1118 | | | 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: 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 = 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 : 28550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28550 -1590.7263 -1590.7263 237.53117 -170.96636 256.60022 626.95964 -1590.7263 0 28600 -1590.7266 -1590.7266 -0.5494261 -3.4956621 -2.4779729 4.3253567 -1590.7266 0 28700 -1590.7266 -1590.7266 -0.18359413 0.074089795 -0.70134256 0.076470377 -1590.7266 0 28800 -1590.7266 -1590.7266 -1.1696339 -0.16729026 -1.8733035 -1.4683079 -1590.7266 0 28900 -1590.7266 -1590.7266 0.05129919 0.073968992 0.015767401 0.064161176 -1590.7266 0 29000 -1590.7266 -1590.7266 0.00023409846 0.0019101508 -0.00076869598 -0.00043915948 -1590.7266 0 29100 -1590.7266 -1590.7266 4.6271862e-07 2.4592447e-08 5.0278411e-07 8.6077931e-07 -1590.7266 0 29142 -1590.7266 -1590.7266 -2.0657911e-09 7.6571418e-09 -8.6374564e-09 -5.2170587e-09 -1590.7266 0 Loop time of 0.905732 on 1 procs for 592 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.7263266 -1590.72657926 -1590.72657926 Force two-norm initial, final = 0.831395 2.33601e-11 Force max component initial, final = 0.720649 9.92838e-12 Final line search alpha, max atom move = 1 9.92838e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6977 | 0.6977 | 0.6977 | 0.0 | 77.03 Neigh | 0.094887 | 0.094887 | 0.094887 | 0.0 | 10.48 Comm | 0.033072 | 0.033072 | 0.033072 | 0.0 | 3.65 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.06 Other | | 0.07937 | | | 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: 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 = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29142 -1590.677 -1590.677 222.45447 -158.46249 238.68086 587.14503 -1590.677 0 29200 -1590.6772 -1590.6772 -12.336293 -19.34973 -7.834679 -9.8244708 -1590.6772 0 29300 -1590.6772 -1590.6772 -0.14713487 -0.92678551 1.4114448 -0.92606386 -1590.6772 0 29400 -1590.6772 -1590.6772 0.35468939 -0.12912204 0.71310815 0.48008205 -1590.6772 0 29500 -1590.6772 -1590.6772 -0.013701485 -0.1035052 -0.17074059 0.23314134 -1590.6772 0 29600 -1590.6772 -1590.6772 0.0068516274 0.017166416 0.017954336 -0.014565869 -1590.6772 0 29618 -1590.6772 -1590.6772 0.11747223 0.17197875 0.03941941 0.14101854 -1590.6772 0 Loop time of 0.743457 on 1 procs for 476 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.67696002 -1590.67718148 -1590.67718148 Force two-norm initial, final = 0.777482 0.000267949 Force max component initial, final = 0.6749 0.000197689 Final line search alpha, max atom move = 1 0.000197689 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56886 | 0.56886 | 0.56886 | 0.0 | 76.52 Neigh | 0.080534 | 0.080534 | 0.080534 | 0.0 | 10.83 Comm | 0.027572 | 0.027572 | 0.027572 | 0.0 | 3.71 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.06 Other | | 0.06593 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29618 -1590.6311 -1590.6311 184.72077 -208.4212 219.56084 543.02267 -1590.6311 0 29700 -1590.6312 -1590.6312 -22.597934 -7.8532872 -55.624028 -4.3164887 -1590.6312 0 29800 -1590.6312 -1590.6312 -0.91282605 -0.21033083 -1.8818551 -0.64629217 -1590.6312 0 29900 -1590.6312 -1590.6312 0.51957728 0.73325479 0.48550974 0.33996731 -1590.6312 0 30000 -1590.6312 -1590.6312 -0.0028913148 -0.043241457 -0.028511786 0.063079299 -1590.6312 0 30100 -1590.6312 -1590.6312 -0.0083464823 -0.0054529432 -0.010508545 -0.0090779584 -1590.6312 0 30200 -1590.6312 -1590.6312 -0.00050464462 -0.00027500613 -0.00024671383 -0.00099221391 -1590.6312 0 30300 -1590.6312 -1590.6312 -1.2793594e-06 -4.3800175e-07 3.2863969e-06 -6.6864732e-06 -1590.6312 0 30373 -1590.6312 -1590.6312 2.03041e-07 2.3254124e-07 1.8265692e-07 1.9392485e-07 -1590.6312 0 Loop time of 1.09435 on 1 procs for 755 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.63105852 -1590.63124837 -1590.63124837 Force two-norm initial, final = 0.738476 5.946e-10 Force max component initial, final = 0.624197 2.6731e-10 Final line search alpha, max atom move = 1 2.6731e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88459 | 0.88459 | 0.88459 | 0.0 | 80.83 Neigh | 0.069495 | 0.069495 | 0.069495 | 0.0 | 6.35 Comm | 0.039352 | 0.039352 | 0.039352 | 0.0 | 3.60 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.06 Other | | 0.1 | | | 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: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 74 Dangerous builds = 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 : 30373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30373 -1590.5888 -1590.5888 191.16997 -134.35057 202.89401 504.96646 -1590.5888 0 30400 -1590.5889 -1590.5889 67.734871 120.15287 15.492707 67.559035 -1590.5889 0 30500 -1590.5889 -1590.5889 -7.125667 -22.21553 6.9682144 -6.1296852 -1590.5889 0 30600 -1590.5889 -1590.5889 -1.6195431 -1.5070482 -2.5205021 -0.83107894 -1590.5889 0 30700 -1590.5889 -1590.5889 -0.031924559 0.14071658 -0.6375148 0.40102455 -1590.5889 0 30800 -1590.5889 -1590.5889 -0.0064511502 0.028238827 0.026293397 -0.073885675 -1590.5889 0 30900 -1590.5889 -1590.5889 -0.0016118202 -0.0014919631 -0.003959861 0.00061636344 -1590.5889 0 31000 -1590.5889 -1590.5889 0.00052322248 0.00054401098 -0.00025691133 0.0012825678 -1590.5889 0 31100 -1590.5889 -1590.5889 -7.6960734e-06 5.6393144e-05 -7.6159737e-05 -3.3216279e-06 -1590.5889 0 31200 -1590.5889 -1590.5889 6.8593928e-08 1.0022361e-06 8.3811175e-07 -1.634566e-06 -1590.5889 0 31206 -1590.5889 -1590.5889 -5.8830751e-08 -1.5347359e-07 -1.0494121e-07 8.1922548e-08 -1590.5889 0 Loop time of 1.2574 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.58875197 -1590.58892252 -1590.58892252 Force two-norm initial, final = 0.667174 3.01846e-10 Force max component initial, final = 0.580462 1.76423e-10 Final line search alpha, max atom move = 1 1.76423e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0034 | 1.0034 | 1.0034 | 0.0 | 79.80 Neigh | 0.091887 | 0.091887 | 0.091887 | 0.0 | 7.31 Comm | 0.045387 | 0.045387 | 0.045387 | 0.0 | 3.61 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.06 Other | | 0.1157 | | | 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: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 92 Dangerous builds = 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 : 31206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31206 -1590.5502 -1590.5502 174.83568 -122.80553 184.88682 462.42577 -1590.5502 0 31300 -1590.5504 -1590.5504 20.517055 -0.9980621 47.221588 15.32764 -1590.5504 0 31400 -1590.5504 -1590.5504 1.3867249 0.18243957 1.2359785 2.7417565 -1590.5504 0 31500 -1590.5504 -1590.5504 -0.49409802 -1.9252595 0.47161343 -0.028647971 -1590.5504 0 31600 -1590.5504 -1590.5504 0.043328314 0.023484246 0.041408608 0.065092086 -1590.5504 0 31686 -1590.5504 -1590.5504 0.052617753 0.080655261 -0.0095676513 0.08676565 -1590.5504 0 Loop time of 0.727128 on 1 procs for 480 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.55022197 -1590.55035934 -1590.55035934 Force two-norm initial, final = 0.610563 0.000137539 Force max component initial, final = 0.531573 9.97397e-05 Final line search alpha, max atom move = 1 9.97397e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57401 | 0.57401 | 0.57401 | 0.0 | 78.94 Neigh | 0.059493 | 0.059493 | 0.059493 | 0.0 | 8.18 Comm | 0.026613 | 0.026613 | 0.026613 | 0.0 | 3.66 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.07 Other | | 0.06645 | | | 9.14 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: 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 = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31686 -1590.5153 -1590.5153 158.72732 -110.62681 167.05419 419.75458 -1590.5153 0 31700 -1590.5154 -1590.5154 -6.3366577 15.079456 -21.922059 -12.16737 -1590.5154 0 31800 -1590.5154 -1590.5154 1.4480668 10.533004 2.6256989 -8.8145021 -1590.5154 0 31900 -1590.5154 -1590.5154 -0.26946071 -0.20279582 -0.45088462 -0.15470168 -1590.5154 0 32000 -1590.5154 -1590.5154 0.0019765362 0.01468847 -0.004106331 -0.0046525304 -1590.5154 0 32100 -1590.5154 -1590.5154 -5.187204e-06 0.00010149365 4.973219e-05 -0.00016678745 -1590.5154 0 32200 -1590.5154 -1590.5154 -2.1366215e-08 -3.174279e-08 -3.2024325e-08 -3.3153148e-10 -1590.5154 0 32216 -1590.5154 -1590.5154 -1.3436805e-07 -1.4394679e-07 -1.3198755e-07 -1.2716979e-07 -1590.5154 0 Loop time of 0.82057 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.51528102 -1590.51539419 -1590.51539419 Force two-norm initial, final = 0.553686 3.17989e-10 Force max component initial, final = 0.48253 1.65478e-10 Final line search alpha, max atom move = 1 1.65478e-10 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63873 | 0.63873 | 0.63873 | 0.0 | 77.84 Neigh | 0.07586 | 0.07586 | 0.07586 | 0.0 | 9.24 Comm | 0.03047 | 0.03047 | 0.03047 | 0.0 | 3.71 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.07 Other | | 0.07482 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59747 ave 59747 max 59747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59747 Ave neighs/atom = 515.06 Neighbor list builds = 74 Dangerous builds = 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 : 32216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32216 -1590.484 -1590.484 142.3185 -98.691224 149.26982 376.3769 -1590.484 0 32300 -1590.4841 -1590.4841 -2.5856763 -2.3841923 -2.1399368 -3.2328999 -1590.4841 0 32400 -1590.4841 -1590.4841 0.0063469397 -0.02090963 0.0011012338 0.038849215 -1590.4841 0 32431 -1590.4841 -1590.4841 -0.030460588 -0.018107488 -0.089907791 0.016633514 -1590.4841 0 Loop time of 0.348243 on 1 procs for 215 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.48397514 -1590.48406618 -1590.48406618 Force two-norm initial, final = 0.496143 0.000181984 Force max component initial, final = 0.432671 0.000103356 Final line search alpha, max atom move = 1 0.000103356 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25178 | 0.25178 | 0.25178 | 0.0 | 72.30 Neigh | 0.054023 | 0.054023 | 0.054023 | 0.0 | 15.51 Comm | 0.013218 | 0.013218 | 0.013218 | 0.0 | 3.80 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.08 Other | | 0.02891 | | | 8.30 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: 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 = 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 : 32431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32431 -1590.4563 -1590.4563 125.76365 -86.767561 131.41609 332.64241 -1590.4563 0 32500 -1590.4564 -1590.4564 -5.721967 0.96666278 7.9259989 -26.058563 -1590.4564 0 32600 -1590.4564 -1590.4564 0.11966995 0.056551892 0.13244449 0.17001346 -1590.4564 0 32700 -1590.4564 -1590.4564 0.036877509 0.011571872 0.010137692 0.088922965 -1590.4564 0 32800 -1590.4564 -1590.4564 0.0025209419 -0.0085892817 -0.020357879 0.036509986 -1590.4564 0 32900 -1590.4564 -1590.4564 0.0032247959 0.0032274263 0.0025371386 0.0039098227 -1590.4564 0 33000 -1590.4564 -1590.4564 -3.8275367e-05 2.0020813e-05 -0.00053080683 0.00039595992 -1590.4564 0 33100 -1590.4564 -1590.4564 7.4128822e-07 1.4102582e-06 1.0957221e-06 -2.8211563e-07 -1590.4564 0 33200 -1590.4564 -1590.4564 8.2529453e-07 3.3496393e-07 1.3746023e-07 2.0034594e-06 -1590.4564 0 33236 -1590.4564 -1590.4564 4.7920088e-07 5.0603299e-07 3.1195236e-07 6.1961728e-07 -1590.4564 0 Loop time of 1.23001 on 1 procs for 805 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.45633793 -1590.45640915 -1590.45640915 Force two-norm initial, final = 0.438193 1.0075e-09 Force max component initial, final = 0.382401 7.12302e-10 Final line search alpha, max atom move = 1 7.12302e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.02 | 1.02 | 1.02 | 0.0 | 82.93 Neigh | 0.041972 | 0.041972 | 0.041972 | 0.0 | 3.41 Comm | 0.044128 | 0.044128 | 0.044128 | 0.0 | 3.59 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.07 Other | | 0.1228 | | | 9.99 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: 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 = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33236 -1590.4324 -1590.4324 109.12568 -74.873767 113.771 288.4798 -1590.4324 0 33300 -1590.4325 -1590.4325 -2.382982 -2.8211172 -29.583001 25.255173 -1590.4325 0 33400 -1590.4325 -1590.4325 0.06593401 0.0089009939 -0.24434259 0.43324362 -1590.4325 0 33500 -1590.4325 -1590.4325 -0.08736534 -0.071030822 -0.10420564 -0.086859563 -1590.4325 0 33600 -1590.4325 -1590.4325 0.015791017 -0.051432079 0.095389989 0.0034151404 -1590.4325 0 33700 -1590.4325 -1590.4325 4.7028e-05 4.1655659e-05 3.7422804e-05 6.2005538e-05 -1590.4325 0 33736 -1590.4325 -1590.4325 8.0611503e-05 9.3506917e-05 8.1092575e-05 6.7235019e-05 -1590.4325 0 Loop time of 0.818704 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 = -1590.43239847 -1590.43245204 -1590.43245204 Force two-norm initial, final = 0.379848 1.6217e-07 Force max component initial, final = 0.331636 1.07497e-07 Final line search alpha, max atom move = 1 1.07497e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65315 | 0.65315 | 0.65315 | 0.0 | 79.78 Neigh | 0.055265 | 0.055265 | 0.055265 | 0.0 | 6.75 Comm | 0.030089 | 0.030089 | 0.030089 | 0.0 | 3.68 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.07 Other | | 0.07956 | | | 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: 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 = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33736 -1590.4122 -1590.4122 92.33764 -63.057028 96.064923 244.00503 -1590.4122 0 33800 -1590.4122 -1590.4122 -6.4609112 -6.6142473 -2.5823003 -10.186186 -1590.4122 0 33900 -1590.4122 -1590.4122 -0.047706812 -0.27747136 -0.11450916 0.24886009 -1590.4122 0 34000 -1590.4122 -1590.4122 -0.067521801 -0.072587944 -0.076800797 -0.053176662 -1590.4122 0 34100 -1590.4122 -1590.4122 -0.018769532 -0.029314706 -0.0074123249 -0.019581564 -1590.4122 0 34200 -1590.4122 -1590.4122 -5.1961191e-05 0.00017476788 -0.00043942876 0.00010877731 -1590.4122 0 34300 -1590.4122 -1590.4122 -4.4545572e-07 -4.4276166e-07 -4.7844427e-07 -4.1516124e-07 -1590.4122 0 34356 -1590.4122 -1590.4122 -4.6175146e-08 -6.6613566e-08 -4.567309e-08 -2.6238783e-08 -1590.4122 0 Loop time of 1.01678 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.41218085 -1590.41221923 -1590.41221923 Force two-norm initial, final = 0.32117 1.02112e-10 Force max component initial, final = 0.280511 7.65807e-11 Final line search alpha, max atom move = 1 7.65807e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81154 | 0.81154 | 0.81154 | 0.0 | 79.81 Neigh | 0.067384 | 0.067384 | 0.067384 | 0.0 | 6.63 Comm | 0.03717 | 0.03717 | 0.03717 | 0.0 | 3.66 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.07 Other | | 0.09988 | | | 9.82 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: 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 = 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 : 34356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34356 -1590.3957 -1590.3957 75.451761 -51.291578 78.385654 199.26121 -1590.3957 0 34400 -1590.3957 -1590.3957 -3.2537272 -4.2291695 3.7899775 -9.3219895 -1590.3957 0 34500 -1590.3957 -1590.3957 -0.10221419 -0.057579166 -0.11761132 -0.13145207 -1590.3957 0 34539 -1590.3957 -1590.3957 -0.29705255 -0.24493084 -0.37571632 -0.27051048 -1590.3957 0 Loop time of 0.302957 on 1 procs for 183 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.39570519 -1590.39573083 -1590.39573083 Force two-norm initial, final = 0.262225 0.000616011 Force max component initial, final = 0.229075 0.000431935 Final line search alpha, max atom move = 1 0.000431935 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22678 | 0.22678 | 0.22678 | 0.0 | 74.86 Neigh | 0.037007 | 0.037007 | 0.037007 | 0.0 | 12.22 Comm | 0.011512 | 0.011512 | 0.011512 | 0.0 | 3.80 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.06 Other | | 0.0274 | | | 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: 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 = 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 : 34539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34539 -1590.383 -1590.383 58.192562 -39.814438 60.355816 154.03631 -1590.383 0 34600 -1590.383 -1590.383 -1.6760068 -4.34584 -1.3181578 0.63597727 -1590.383 0 34700 -1590.383 -1590.383 -0.49979136 0.61933626 -1.9672068 -0.15150351 -1590.383 0 34800 -1590.383 -1590.383 0.11991552 0.070618943 0.11408535 0.17504228 -1590.383 0 34900 -1590.383 -1590.383 0.00067574039 -0.002329179 0.016023251 -0.011666851 -1590.383 0 35000 -1590.383 -1590.383 0.0011960893 0.0015335337 0.00058936468 0.0014653694 -1590.383 0 35100 -1590.383 -1590.383 1.2801782e-05 8.1383674e-05 -4.88681e-05 5.8897731e-06 -1590.383 0 35200 -1590.383 -1590.383 -7.6618484e-07 -1.1009133e-05 5.6206269e-06 3.0899519e-06 -1590.383 0 35300 -1590.383 -1590.383 7.348678e-08 4.7658026e-07 6.6976505e-07 -9.2588497e-07 -1590.383 0 35400 -1590.383 -1590.383 5.1591889e-08 -3.7095707e-07 3.3145646e-07 1.9427628e-07 -1590.383 0 35500 -1590.383 -1590.383 -8.9496476e-09 -8.6064594e-09 -2.5547515e-08 7.3050312e-09 -1590.383 0 35516 -1590.383 -1590.383 -4.1427817e-08 -8.0205432e-08 -2.0590283e-08 -2.3487735e-08 -1590.383 0 Loop time of 1.49503 on 1 procs for 977 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.38298753 -1590.38300299 -1590.38300299 Force two-norm initial, final = 0.202702 1.02901e-10 Force max component initial, final = 0.177085 9.22073e-11 Final line search alpha, max atom move = 1 9.22073e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.248 | 1.248 | 1.248 | 0.0 | 83.48 Neigh | 0.042112 | 0.042112 | 0.042112 | 0.0 | 2.82 Comm | 0.053011 | 0.053011 | 0.053011 | 0.0 | 3.55 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.07 Other | | 0.1506 | | | 10.07 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: 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 = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35516 -1590.3742 -1590.3742 -3.5795155 -112.37894 20.379757 81.260634 -1590.3742 0 35600 -1590.3742 -1590.3742 0.45280385 0.52521015 -1.0824913 1.9156927 -1590.3742 0 35700 -1590.3742 -1590.3742 -0.028061294 -0.2024752 0.031484367 0.08680695 -1590.3742 0 35800 -1590.3742 -1590.3742 -0.058063572 0.058275528 0.033610349 -0.26607659 -1590.3742 0 35900 -1590.3742 -1590.3742 -0.0014437909 -0.012922517 0.051163569 -0.042572425 -1590.3742 0 36000 -1590.3742 -1590.3742 0.00070750302 0.00023827076 0.0012048493 0.00067938904 -1590.3742 0 36100 -1590.3742 -1590.3742 2.46041e-05 3.2138344e-05 1.5754538e-05 2.5919418e-05 -1590.3742 0 36120 -1590.3742 -1590.3742 2.6111404e-07 1.1553394e-06 4.5966307e-07 -8.3166034e-07 -1590.3742 0 Loop time of 0.884946 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.37417075 -1590.37417699 -1590.37417699 Force two-norm initial, final = 0.164999 2.91489e-09 Force max component initial, final = 0.129195 1.32823e-09 Final line search alpha, max atom move = 1 1.32823e-09 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74838 | 0.74838 | 0.74838 | 0.0 | 84.57 Neigh | 0.0163 | 0.0163 | 0.0163 | 0.0 | 1.84 Comm | 0.031112 | 0.031112 | 0.031112 | 0.0 | 3.52 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.07 Other | | 0.08843 | | | 9.99 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: 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 = 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 : 36120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36120 -1590.3692 -1590.3692 24.082934 -16.735388 25.266004 63.718185 -1590.3692 0 36200 -1590.3692 -1590.3692 -1.611953 -1.6260967 0.26506611 -3.4748285 -1590.3692 0 36240 -1590.3692 -1590.3692 0.023914878 -0.32866365 -0.43003208 0.83044037 -1590.3692 0 Loop time of 0.183338 on 1 procs for 120 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 = -1590.36919415 -1590.36919684 -1590.36919684 Force two-norm initial, final = 0.0841419 0.00121033 Force max component initial, final = 0.0732528 0.000954705 Final line search alpha, max atom move = 1 0.000954705 Iterations, force evaluations = 120 240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14965 | 0.14965 | 0.14965 | 0.0 | 81.62 Neigh | 0.0097013 | 0.0097013 | 0.0097013 | 0.0 | 5.29 Comm | 0.0065002 | 0.0065002 | 0.0065002 | 0.0 | 3.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.01 Modify | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.06 Other | | 0.01736 | | | 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: 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 : 36240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36240 -1590.368 -1590.368 7.0286377 -5.4253094 7.2338835 19.277339 -1590.368 0 36300 -1590.368 -1590.368 0.0048120345 -0.3406048 0.78050033 -0.42545942 -1590.368 0 36400 -1590.368 -1590.368 0.004881883 0.18838795 -0.11968014 -0.054062163 -1590.368 0 36500 -1590.368 -1590.368 0.0019548945 0.0058891179 -0.00048023757 0.00045580309 -1590.368 0 36543 -1590.368 -1590.368 -0.024280936 -0.012784876 -0.019426951 -0.040630982 -1590.368 0 Loop time of 0.453949 on 1 procs for 303 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.36800551 -1590.36800573 -1590.36800573 Force two-norm initial, final = 0.0254034 5.52514e-05 Force max component initial, final = 0.022162 4.6711e-05 Final line search alpha, max atom move = 1 4.6711e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.387 | 0.387 | 0.387 | 0.0 | 85.25 Neigh | 0.0055957 | 0.0055957 | 0.0055957 | 0.0 | 1.23 Comm | 0.015796 | 0.015796 | 0.015796 | 0.0 | 3.48 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.07 Other | | 0.04518 | | | 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: 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 = 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 : 36543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36543 -1590.3706 -1590.3706 -10.095913 6.5166273 -9.9436869 -26.86068 -1590.3706 0 36600 -1590.3706 -1590.3706 0.087067977 1.7545942 -0.889904 -0.60348623 -1590.3706 0 36700 -1590.3706 -1590.3706 -0.075645473 -0.19930154 0.2086652 -0.23630008 -1590.3706 0 36800 -1590.3706 -1590.3706 0.047960131 0.22156049 -0.17666084 0.098980743 -1590.3706 0 36900 -1590.3706 -1590.3706 -0.00058033286 -0.0031266595 -0.020321551 0.021707212 -1590.3706 0 36901 -1590.3706 -1590.3706 -6.4898188e-05 0.013670862 -0.0081103938 -0.005755163 -1590.3706 0 Loop time of 0.542168 on 1 procs for 358 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.37060488 -1590.3706053 -1590.3706053 Force two-norm initial, final = 0.0348154 1.99273e-05 Force max component initial, final = 0.0308801 1.57166e-05 Final line search alpha, max atom move = 1 1.57166e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46264 | 0.46264 | 0.46264 | 0.0 | 85.33 Neigh | 0.0055561 | 0.0055561 | 0.0055561 | 0.0 | 1.02 Comm | 0.018908 | 0.018908 | 0.018908 | 0.0 | 3.49 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.07 Other | | 0.05461 | | | 10.07 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: 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 : 36901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36901 -1590.377 -1590.377 -27.127906 18.164556 -27.510406 -72.03787 -1590.377 0 37000 -1590.377 -1590.377 0.40255528 1.0781022 0.96828718 -0.83872351 -1590.377 0 37100 -1590.377 -1590.377 0.20567728 0.13150968 0.60905592 -0.12353374 -1590.377 0 37200 -1590.377 -1590.377 0.018580572 0.042823396 -0.0044795918 0.017397912 -1590.377 0 37300 -1590.377 -1590.377 -0.0013007202 -0.0028084219 0.010068798 -0.011162536 -1590.377 0 37400 -1590.377 -1590.377 -5.3138138e-06 7.3401289e-05 -0.00013016598 4.0823247e-05 -1590.377 0 37500 -1590.377 -1590.377 -1.701386e-07 -1.5052232e-07 -1.6816103e-07 -1.9173243e-07 -1590.377 0 37590 -1590.377 -1590.377 2.6866727e-09 1.5684733e-08 1.0260772e-08 -1.7885487e-08 -1590.377 0 Loop time of 1.05944 on 1 procs for 689 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.37699057 -1590.37699377 -1590.37699377 Force two-norm initial, final = 0.094152 3.2037e-11 Force max component initial, final = 0.0828176 2.05619e-11 Final line search alpha, max atom move = 1 2.05619e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89262 | 0.89262 | 0.89262 | 0.0 | 84.25 Neigh | 0.023513 | 0.023513 | 0.023513 | 0.0 | 2.22 Comm | 0.036686 | 0.036686 | 0.036686 | 0.0 | 3.46 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.07 Other | | 0.1058 | | | 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: 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 = 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 : 37590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37590 -1590.3872 -1590.3872 -44.144928 29.775415 -45.073151 -117.13705 -1590.3872 0 37600 -1590.3872 -1590.3872 -60.009501 -32.228678 -18.660198 -129.13963 -1590.3872 0 37700 -1590.3872 -1590.3872 -2.3669786 -2.9558219 2.7548932 -6.900007 -1590.3872 0 37800 -1590.3872 -1590.3872 -0.37166097 -0.28170658 -0.63535689 -0.19791944 -1590.3872 0 37900 -1590.3872 -1590.3872 -0.043123727 -0.070219097 -0.12788938 0.068737296 -1590.3872 0 38000 -1590.3872 -1590.3872 0.0038431825 0.037192044 -0.0077556118 -0.017906885 -1590.3872 0 38049 -1590.3872 -1590.3872 -0.002883677 -0.0024552348 -0.00062588302 -0.0055699132 -1590.3872 0 Loop time of 0.723702 on 1 procs for 459 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.38715729 -1590.38716588 -1590.38716588 Force two-norm initial, final = 0.153395 1.91263e-05 Force max component initial, final = 0.134665 6.40338e-06 Final line search alpha, max atom move = 1 6.40338e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58365 | 0.58365 | 0.58365 | 0.0 | 80.65 Neigh | 0.045233 | 0.045233 | 0.045233 | 0.0 | 6.25 Comm | 0.026045 | 0.026045 | 0.026045 | 0.0 | 3.60 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.06 Other | | 0.06824 | | | 9.43 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: 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 = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38049 -1590.4011 -1590.4011 -61.106742 41.408339 -62.640535 -162.08803 -1590.4011 0 38100 -1590.4011 -1590.4011 -2.117182 -0.70423904 3.761021 -9.408328 -1590.4011 0 38200 -1590.4011 -1590.4011 0.13759545 0.18799309 0.095075655 0.1297176 -1590.4011 0 38300 -1590.4011 -1590.4011 0.031310893 -0.23711896 0.21551245 0.11553919 -1590.4011 0 38400 -1590.4011 -1590.4011 0.00078630802 0.0013137882 0.0011904053 -0.00014526938 -1590.4011 0 38487 -1590.4011 -1590.4011 5.2666467e-05 6.4402039e-05 3.582892e-05 5.7768441e-05 -1590.4011 0 Loop time of 0.751879 on 1 procs for 438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.40109624 -1590.40111279 -1590.40111279 Force two-norm initial, final = 0.212486 1.11115e-07 Force max component initial, final = 0.186342 7.40381e-08 Final line search alpha, max atom move = 1 7.40381e-08 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58273 | 0.58273 | 0.58273 | 0.0 | 77.50 Neigh | 0.070156 | 0.070156 | 0.070156 | 0.0 | 9.33 Comm | 0.027584 | 0.027584 | 0.027584 | 0.0 | 3.67 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.06 Other | | 0.0708 | | | 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: 59675 ave 59675 max 59675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59675 Ave neighs/atom = 514.44 Neighbor list builds = 62 Dangerous builds = 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 : 38487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38487 -1590.4188 -1590.4188 -77.985143 53.064912 -80.205453 -206.81489 -1590.4188 0 38500 -1590.4188 -1590.4188 7.2457815 4.7620907 4.1782286 12.797025 -1590.4188 0 38600 -1590.4188 -1590.4188 2.4998957 2.4320933 1.5084084 3.5591855 -1590.4188 0 38700 -1590.4188 -1590.4188 -0.33768604 -0.49266941 -0.44888308 -0.071505628 -1590.4188 0 38800 -1590.4188 -1590.4188 -0.38668915 -0.23136849 -0.029374258 -0.89932471 -1590.4188 0 38900 -1590.4188 -1590.4188 -0.010609204 -0.0274519 -0.029720336 0.025344623 -1590.4188 0 39000 -1590.4188 -1590.4188 -0.00017965039 -0.0030066013 0.00029542005 0.0021722301 -1590.4188 0 39100 -1590.4188 -1590.4188 -8.1089236e-05 -1.7993973e-05 -3.7682639e-06 -0.00022150547 -1590.4188 0 39200 -1590.4188 -1590.4188 -4.7061053e-07 -4.2190945e-06 5.2345241e-06 -2.4272612e-06 -1590.4188 0 39291 -1590.4188 -1590.4188 -7.7713132e-08 -8.5532577e-08 -8.2357611e-08 -6.5249208e-08 -1590.4188 0 Loop time of 1.26311 on 1 procs for 804 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.41879496 -1590.41882202 -1590.41882202 Force two-norm initial, final = 0.271336 1.8521e-10 Force max component initial, final = 0.23776 9.83294e-11 Final line search alpha, max atom move = 1 9.83294e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.035 | 1.035 | 1.035 | 0.0 | 81.94 Neigh | 0.060572 | 0.060572 | 0.060572 | 0.0 | 4.80 Comm | 0.044551 | 0.044551 | 0.044551 | 0.0 | 3.53 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.07 Other | | 0.1219 | | | 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: 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 = 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 : 39291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39291 -1590.4402 -1590.4402 -94.768881 64.745405 -97.772519 -251.27953 -1590.4402 0 39300 -1590.4403 -1590.4403 -34.102316 -20.470063 -21.480701 -60.356183 -1590.4403 0 39400 -1590.4403 -1590.4403 1.9568251 -2.8600852 -2.8291263 11.559687 -1590.4403 0 39500 -1590.4403 -1590.4403 -0.38886436 -0.85500261 0.1002433 -0.41183376 -1590.4403 0 39600 -1590.4403 -1590.4403 -0.23009761 -0.21241856 -0.088508539 -0.38936573 -1590.4403 0 39631 -1590.4403 -1590.4403 0.10702568 0.24725997 -0.027013299 0.10083036 -1590.4403 0 Loop time of 0.631705 on 1 procs for 340 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.44023718 -1590.44027725 -1590.44027725 Force two-norm initial, final = 0.329908 0.000344584 Force max component initial, final = 0.288875 0.000284251 Final line search alpha, max atom move = 1 0.000284251 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46082 | 0.46082 | 0.46082 | 0.0 | 72.95 Neigh | 0.090674 | 0.090674 | 0.090674 | 0.0 | 14.35 Comm | 0.023843 | 0.023843 | 0.023843 | 0.0 | 3.77 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.06 Other | | 0.05588 | | | 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: 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 = 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 : 39631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39631 -1590.4654 -1590.4654 -111.32705 76.707593 -115.37031 -295.31844 -1590.4654 0 39700 -1590.4655 -1590.4655 -6.9042138 -0.96449943 -6.1999789 -13.548163 -1590.4655 0 39800 -1590.4655 -1590.4655 0.28549561 2.294025 -0.96087049 -0.47666769 -1590.4655 0 39900 -1590.4655 -1590.4655 0.1886788 0.69257274 -0.65218974 0.5256534 -1590.4655 0 40000 -1590.4655 -1590.4655 -0.00043135175 0.033671184 0.17364402 -0.20860926 -1590.4655 0 40100 -1590.4655 -1590.4655 -0.00031355142 -0.0010225582 -0.0010499771 0.0011318811 -1590.4655 0 40194 -1590.4655 -1590.4655 6.1258822e-09 -3.3696263e-07 4.8110013e-07 -1.2575985e-07 -1590.4655 0 Loop time of 0.915231 on 1 procs for 563 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.46540262 -1590.46545815 -1590.46545815 Force two-norm initial, final = 0.38811 4.157e-09 Force max component initial, final = 0.3395 8.15134e-10 Final line search alpha, max atom move = 1 8.15134e-10 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72593 | 0.72593 | 0.72593 | 0.0 | 79.32 Neigh | 0.070611 | 0.070611 | 0.070611 | 0.0 | 7.72 Comm | 0.032814 | 0.032814 | 0.032814 | 0.0 | 3.59 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.07 Other | | 0.08517 | | | 9.31 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: 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 = 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 : 40194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40194 -1590.4943 -1590.4943 -127.95907 88.217569 -132.91976 -339.17501 -1590.4943 0 40200 -1590.4943 -1590.4943 -59.771438 -37.219992 -89.082971 -53.011352 -1590.4943 0 40300 -1590.4943 -1590.4943 3.714813 9.5780146 1.9137353 -0.34731097 -1590.4943 0 40400 -1590.4943 -1590.4943 0.065965983 1.8065098 -0.88074787 -0.72786401 -1590.4943 0 40500 -1590.4943 -1590.4943 0.25504377 0.27704432 0.43716597 0.050921015 -1590.4943 0 40579 -1590.4943 -1590.4943 -0.058485465 -0.044469035 -0.042127988 -0.088859372 -1590.4943 0 Loop time of 0.673023 on 1 procs for 385 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.49426675 -1590.49434008 -1590.49434008 Force two-norm initial, final = 0.445964 0.000125265 Force max component initial, final = 0.389913 0.000102152 Final line search alpha, max atom move = 1 0.000102152 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51101 | 0.51101 | 0.51101 | 0.0 | 75.93 Neigh | 0.075159 | 0.075159 | 0.075159 | 0.0 | 11.17 Comm | 0.024691 | 0.024691 | 0.024691 | 0.0 | 3.67 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.06 Other | | 0.06168 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 70 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40579 -1590.5268 -1590.5268 -144.37939 99.980609 -150.54544 -382.57334 -1590.5268 0 40600 -1590.5269 -1590.5269 30.492153 70.592338 -42.834679 63.718801 -1590.5269 0 40700 -1590.5269 -1590.5269 0.51850042 0.9575307 0.29048455 0.307486 -1590.5269 0 40791 -1590.5269 -1590.5269 0.5179351 0.24045394 1.1768474 0.13650399 -1590.5269 0 Loop time of 0.3821 on 1 procs for 212 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 = -1590.52680043 -1590.52689383 -1590.52689383 Force two-norm initial, final = 0.503414 0.00143447 Force max component initial, final = 0.439798 0.00135286 Final line search alpha, max atom move = 1 0.00135286 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26896 | 0.26896 | 0.26896 | 0.0 | 70.39 Neigh | 0.067204 | 0.067204 | 0.067204 | 0.0 | 17.59 Comm | 0.01449 | 0.01449 | 0.01449 | 0.0 | 3.79 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.05 Other | | 0.0312 | | | 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: 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 = 58 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 : 40791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40791 -1590.563 -1590.563 -159.97961 112.13308 -166.92056 -425.15136 -1590.563 0 40800 -1590.563 -1590.563 -57.247974 -32.838853 -36.624884 -102.28019 -1590.563 0 40900 -1590.5631 -1590.5631 0.61059528 3.1257811 -10.27943 8.9854347 -1590.5631 0 41000 -1590.5631 -1590.5631 -0.75243365 1.5431108 -1.8925161 -1.9078957 -1590.5631 0 41100 -1590.5631 -1590.5631 -0.2060803 -1.1364518 0.92751196 -0.4093011 -1590.5631 0 41168 -1590.5631 -1590.5631 -0.096796998 -0.20535061 -0.39408347 0.30904309 -1590.5631 0 Loop time of 0.627485 on 1 procs for 377 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.56297017 -1590.5630853 -1590.5630853 Force two-norm initial, final = 0.559623 0.000631541 Force max component initial, final = 0.488738 0.000453017 Final line search alpha, max atom move = 1 0.000453017 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4825 | 0.4825 | 0.4825 | 0.0 | 76.89 Neigh | 0.066099 | 0.066099 | 0.066099 | 0.0 | 10.53 Comm | 0.022761 | 0.022761 | 0.022761 | 0.0 | 3.63 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.06 Other | | 0.05563 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 64 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41168 -1590.6027 -1590.6027 -176.55236 123.61679 -186.08706 -467.18679 -1590.6027 0 41200 -1590.6029 -1590.6029 -30.292625 -33.751224 -5.3579744 -51.768676 -1590.6029 0 41300 -1590.6029 -1590.6029 4.5179264 4.3998594 10.307823 -1.1539033 -1590.6029 0 41400 -1590.6029 -1590.6029 -0.17044715 -0.28197883 -0.046794557 -0.18256806 -1590.6029 0 41500 -1590.6029 -1590.6029 0.0031940694 0.019759718 -0.0024145577 -0.007762952 -1590.6029 0 41600 -1590.6029 -1590.6029 -0.0025845329 0.016938015 -0.012160021 -0.012531593 -1590.6029 0 41700 -1590.6029 -1590.6029 -0.0033889337 -0.0037857178 -0.0025081378 -0.0038729456 -1590.6029 0 41800 -1590.6029 -1590.6029 4.5541702e-05 -0.0012778751 0.00056256615 0.0008519341 -1590.6029 0 41900 -1590.6029 -1590.6029 -2.3785309e-05 -4.7007275e-05 -1.0596686e-06 -2.3288982e-05 -1590.6029 0 42000 -1590.6029 -1590.6029 -4.1142529e-07 -1.4272533e-06 -6.0388033e-07 7.9685773e-07 -1590.6029 0 42048 -1590.6029 -1590.6029 -2.100117e-08 -2.212075e-08 -1.4442659e-08 -2.64401e-08 -1590.6029 0 Loop time of 1.45959 on 1 procs for 880 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.60273482 -1590.60287498 -1590.60287498 Force two-norm initial, final = 0.616146 6.81869e-11 Force max component initial, final = 0.537052 3.03941e-11 Final line search alpha, max atom move = 1 3.03941e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1579 | 1.1579 | 1.1579 | 0.0 | 79.33 Neigh | 0.10949 | 0.10949 | 0.10949 | 0.0 | 7.50 Comm | 0.052713 | 0.052713 | 0.052713 | 0.0 | 3.61 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.06 Other | | 0.1383 | | | 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: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 104 Dangerous builds = 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 : 42048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42048 -1590.6462 -1590.6462 -259.76188 60.105527 -237.38401 -602.00716 -1590.6462 0 42100 -1590.6464 -1590.6464 -11.879016 -2.2083958 -21.747014 -11.681638 -1590.6464 0 42200 -1590.6464 -1590.6464 -14.357317 -16.950626 -8.954287 -17.167037 -1590.6464 0 42300 -1590.6464 -1590.6464 0.047128509 -1.0150584 0.25173589 0.90470806 -1590.6464 0 42400 -1590.6464 -1590.6464 -0.60748618 -0.68904977 -0.243391 -0.89001777 -1590.6464 0 42500 -1590.6464 -1590.6464 -0.023416813 0.0004845514 -0.096981861 0.026246872 -1590.6464 0 42600 -1590.6464 -1590.6464 -0.014178009 -0.012523083 -0.01956879 -0.010442155 -1590.6464 0 42700 -1590.6464 -1590.6464 0.026771233 0.018788035 0.033463326 0.028062336 -1590.6464 0 42800 -1590.6464 -1590.6464 0.0010469451 -0.00066642599 0.0031700869 0.00063717446 -1590.6464 0 42900 -1590.6464 -1590.6464 1.4676688e-06 1.7788911e-06 1.8302115e-06 7.9390371e-07 -1590.6464 0 42974 -1590.6464 -1590.6464 -1.0297655e-08 -9.9132722e-09 -1.2601858e-08 -8.3778342e-09 -1590.6464 0 Loop time of 1.45398 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.646249 -1590.64643777 -1590.64643777 Force two-norm initial, final = 0.767734 2.79101e-11 Force max component initial, final = 0.692022 1.44858e-11 Final line search alpha, max atom move = 1 1.44858e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1771 | 1.1771 | 1.1771 | 0.0 | 80.96 Neigh | 0.087676 | 0.087676 | 0.087676 | 0.0 | 6.03 Comm | 0.051213 | 0.051213 | 0.051213 | 0.0 | 3.52 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.06 Other | | 0.1368 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 82 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42974 -1590.6934 -1590.6934 -185.87861 209.7243 -220.05079 -547.30934 -1590.6934 0 43000 -1590.6936 -1590.6936 -117.89046 -147.94943 -83.998999 -121.72295 -1590.6936 0 43100 -1590.6936 -1590.6936 11.204978 22.661103 14.334519 -3.3806889 -1590.6936 0 43200 -1590.6936 -1590.6936 2.187454 1.9123579 1.3015933 3.3484107 -1590.6936 0 43300 -1590.6936 -1590.6936 -0.023219442 -0.040367884 -0.30130067 0.27201023 -1590.6936 0 43400 -1590.6936 -1590.6936 -0.0757331 -0.058980615 -0.082007793 -0.086210893 -1590.6936 0 43500 -1590.6936 -1590.6936 -0.067571424 -0.038720695 -0.074288842 -0.089704734 -1590.6936 0 43600 -1590.6936 -1590.6936 -0.0057330493 0.0063082373 -0.056452366 0.03294498 -1590.6936 0 43700 -1590.6936 -1590.6936 0.00063047066 -0.016730206 0.014353535 0.0042680834 -1590.6936 0 43800 -1590.6936 -1590.6936 2.2526872e-05 -5.2040735e-06 5.1878967e-05 2.0905723e-05 -1590.6936 0 43900 -1590.6936 -1590.6936 -7.13883e-07 -9.5694583e-07 -5.0103219e-07 -6.8367099e-07 -1590.6936 0 44000 -1590.6936 -1590.6936 -2.7680576e-07 -2.6963798e-07 -9.9402085e-08 -4.6137722e-07 -1590.6936 0 44037 -1590.6936 -1590.6936 -1.4614125e-07 3.8903455e-07 -3.8179934e-07 -4.4565895e-07 -1590.6936 0 Loop time of 1.65372 on 1 procs for 1063 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.693441 -1590.69363383 -1590.69363383 Force two-norm initial, final = 0.743343 8.12761e-10 Force max component initial, final = 0.62913 5.12286e-10 Final line search alpha, max atom move = 1 5.12286e-10 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3648 | 1.3648 | 1.3648 | 0.0 | 82.53 Neigh | 0.069276 | 0.069276 | 0.069276 | 0.0 | 4.19 Comm | 0.058018 | 0.058018 | 0.058018 | 0.0 | 3.51 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.07 Other | | 0.1603 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 44037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44037 -1590.7441 -1590.7441 -223.45835 159.43148 -238.91768 -590.88886 -1590.7441 0 44100 -1590.7443 -1590.7443 -23.13387 -42.946676 -48.413696 21.958762 -1590.7443 0 44200 -1590.7443 -1590.7443 -1.925469 -3.6423857 -0.58206429 -1.5519569 -1590.7443 0 44300 -1590.7443 -1590.7443 -0.054232968 0.013836306 0.034204419 -0.21073963 -1590.7443 0 44400 -1590.7443 -1590.7443 0.017877365 -0.076280813 0.1294442 0.00046870793 -1590.7443 0 44500 -1590.7443 -1590.7443 0.0028007524 -0.014018203 0.032385344 -0.0099648835 -1590.7443 0 44508 -1590.7443 -1590.7443 0.027805089 0.004390767 0.048104274 0.030920227 -1590.7443 0 Loop time of 0.749297 on 1 procs for 471 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 = -1590.74406113 -1590.7442856 -1590.7442856 Force two-norm initial, final = 0.781539 6.62004e-05 Force max component initial, final = 0.679212 5.52937e-05 Final line search alpha, max atom move = 1 5.52937e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58514 | 0.58514 | 0.58514 | 0.0 | 78.09 Neigh | 0.069366 | 0.069366 | 0.069366 | 0.0 | 9.26 Comm | 0.026979 | 0.026979 | 0.026979 | 0.0 | 3.60 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.07 Other | | 0.06719 | | | 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: 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 = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44508 -1590.7981 -1590.7981 -238.24766 171.72453 -256.49311 -629.9744 -1590.7981 0 44600 -1590.7983 -1590.7983 -16.683214 -12.656665 -34.916486 -2.4764913 -1590.7983 0 44700 -1590.7983 -1590.7983 -4.6780933 -0.74514275 -6.8537576 -6.4353795 -1590.7983 0 44800 -1590.7983 -1590.7983 0.34008828 0.26788952 0.52777536 0.22459995 -1590.7983 0 44900 -1590.7983 -1590.7983 0.23681694 0.13641185 0.30723606 0.26680291 -1590.7983 0 45000 -1590.7983 -1590.7983 0.00053006564 0.012379632 -0.0055846685 -0.0052047661 -1590.7983 0 45100 -1590.7983 -1590.7983 0.0016740667 -5.1766593e-05 0.0027811453 0.0022928214 -1590.7983 0 45200 -1590.7983 -1590.7983 3.2031698e-06 -2.1790961e-05 1.8903132e-05 1.2497338e-05 -1590.7983 0 45254 -1590.7983 -1590.7983 -1.0127317e-05 -1.251443e-05 -1.0597224e-05 -7.270299e-06 -1590.7983 0 Loop time of 1.26579 on 1 procs for 746 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.79806057 -1590.79831621 -1590.79831621 Force two-norm initial, final = 0.834463 2.06791e-08 Force max component initial, final = 0.724124 1.43843e-08 Final line search alpha, max atom move = 1 1.43843e-08 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99114 | 0.99114 | 0.99114 | 0.0 | 78.30 Neigh | 0.10865 | 0.10865 | 0.10865 | 0.0 | 8.58 Comm | 0.04591 | 0.04591 | 0.04591 | 0.0 | 3.63 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.06 Other | | 0.1192 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 98 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 : 45254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45254 -1590.8554 -1590.8554 -252.71874 184.11475 -274.15801 -668.11296 -1590.8554 0 45300 -1590.8556 -1590.8556 2.614929 2.5543797 3.8978787 1.3925286 -1590.8556 0 45400 -1590.8557 -1590.8557 2.0016713 5.7946625 -1.480177 1.6905284 -1590.8557 0 45500 -1590.8557 -1590.8557 -0.25722386 -0.35337641 -0.38737813 -0.030917047 -1590.8557 0 45600 -1590.8557 -1590.8557 -0.38645624 -0.61830322 -0.070683738 -0.47038176 -1590.8557 0 45700 -1590.8557 -1590.8557 -0.0057056605 0.0034450623 0.00034330911 -0.020905353 -1590.8557 0 45729 -1590.8557 -1590.8557 0.065736129 0.086403153 0.018159102 0.092646131 -1590.8557 0 Loop time of 0.815411 on 1 procs for 475 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.85536349 -1590.85565153 -1590.85565153 Force two-norm initial, final = 0.886429 0.000147621 Force max component initial, final = 0.767944 0.00010649 Final line search alpha, max atom move = 1 0.00010649 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59253 | 0.59253 | 0.59253 | 0.0 | 72.67 Neigh | 0.12254 | 0.12254 | 0.12254 | 0.0 | 15.03 Comm | 0.031093 | 0.031093 | 0.031093 | 0.0 | 3.81 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.06 Other | | 0.06867 | | | 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: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 118 Dangerous builds = 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 : 45729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45729 -1590.9159 -1590.9159 -244.37477 249.93328 -291.74285 -691.31473 -1590.9159 0 45800 -1590.9163 -1590.9163 -7.0188117 -4.4670233 -11.82115 -4.7682619 -1590.9163 0 45900 -1590.9163 -1590.9163 -0.89767194 -1.4708051 1.4183341 -2.6405448 -1590.9163 0 46000 -1590.9163 -1590.9163 -0.2493378 0.012673234 -0.59169815 -0.1689885 -1590.9163 0 46100 -1590.9163 -1590.9163 -0.20098625 -0.11827945 -0.25023338 -0.23444591 -1590.9163 0 46200 -1590.9163 -1590.9163 0.00016513062 -0.0011193979 0.0015522306 6.2559106e-05 -1590.9163 0 46260 -1590.9163 -1590.9163 2.5641724e-06 -5.9084223e-06 1.1803658e-05 1.7972819e-06 -1590.9163 0 Loop time of 0.910513 on 1 procs for 531 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.91594962 -1590.91626535 -1590.91626535 Force two-norm initial, final = 0.94007 2.90223e-08 Force max component initial, final = 0.794594 1.35668e-08 Final line search alpha, max atom move = 1 1.35668e-08 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68164 | 0.68164 | 0.68164 | 0.0 | 74.86 Neigh | 0.11474 | 0.11474 | 0.11474 | 0.0 | 12.60 Comm | 0.033765 | 0.033765 | 0.033765 | 0.0 | 3.71 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.06 Other | | 0.07971 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 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 : 46260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46260 -1590.9797 -1590.9797 -280.48251 208.81719 -309.30578 -740.95892 -1590.9797 0 46300 -1590.98 -1590.98 14.390513 22.643855 -10.210217 30.737902 -1590.98 0 46400 -1590.9801 -1590.9801 1.2823506 -0.38297492 2.4764325 1.7535943 -1590.9801 0 46500 -1590.9801 -1590.9801 -0.5967394 -1.3602429 0.16056247 -0.59053779 -1590.9801 0 46517 -1590.9801 -1590.9801 -0.37888974 -0.42323459 0.0052746606 -0.7187093 -1590.9801 0 Loop time of 0.500044 on 1 procs for 257 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.97969646 -1590.98005202 -1590.98005202 Force two-norm initial, final = 0.986592 0.00115419 Force max component initial, final = 0.851634 0.000826065 Final line search alpha, max atom move = 1 0.000826065 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34234 | 0.34234 | 0.34234 | 0.0 | 68.46 Neigh | 0.09685 | 0.09685 | 0.09685 | 0.0 | 19.37 Comm | 0.019482 | 0.019482 | 0.019482 | 0.0 | 3.90 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.06 Other | | 0.04101 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 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 : 46517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46517 -1591.0465 -1591.0465 -293.93494 221.15994 -326.85638 -776.10838 -1591.0465 0 46600 -1591.0469 -1591.0469 39.977461 48.336487 31.554691 40.041207 -1591.0469 0 46700 -1591.0469 -1591.0469 -1.4840245 -1.3627217 -5.9434548 2.854103 -1591.0469 0 46800 -1591.0469 -1591.0469 -0.23287119 0.13894664 -0.26794396 -0.56961624 -1591.0469 0 46900 -1591.0469 -1591.0469 0.031975542 -0.0056708813 -0.014938976 0.11653648 -1591.0469 0 47000 -1591.0469 -1591.0469 -0.0098218201 -0.033396768 0.0017468916 0.0021844166 -1591.0469 0 47100 -1591.0469 -1591.0469 -3.1882624e-05 -0.00015510454 1.4710543e-05 4.4746126e-05 -1591.0469 0 47158 -1591.0469 -1591.0469 -2.1906713e-06 -1.610513e-06 -7.8505489e-06 2.8890482e-06 -1591.0469 0 Loop time of 1.10187 on 1 procs for 641 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.04647411 -1591.04686252 -1591.04686252 Force two-norm initial, final = 1.0352 3.00705e-08 Force max component initial, final = 0.89201 9.02272e-09 Final line search alpha, max atom move = 1 9.02272e-09 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83162 | 0.83162 | 0.83162 | 0.0 | 75.47 Neigh | 0.13082 | 0.13082 | 0.13082 | 0.0 | 11.87 Comm | 0.040832 | 0.040832 | 0.040832 | 0.0 | 3.71 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.06 Other | | 0.09784 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47158 -1591.1162 -1591.1162 -306.06068 234.47169 -344.35309 -808.30063 -1591.1162 0 47200 -1591.1166 -1591.1166 -12.227933 12.864248 -38.966393 -10.581655 -1591.1166 0 47300 -1591.1166 -1591.1166 1.819306 9.9043794 -2.6226614 -1.8238 -1591.1166 0 47400 -1591.1166 -1591.1166 -1.1238818 -1.5801223 -2.8362819 1.0447588 -1591.1166 0 47500 -1591.1166 -1591.1166 0.00082083292 -0.0019795657 0.0086019243 -0.0041598598 -1591.1166 0 47600 -1591.1166 -1591.1166 -0.00022851177 0.0001765313 -4.42852e-05 -0.00081778142 -1591.1166 0 47700 -1591.1166 -1591.1166 -2.1195028e-06 1.2674659e-05 -7.2335569e-06 -1.1799611e-05 -1591.1166 0 47800 -1591.1166 -1591.1166 -4.6409203e-08 -1.0470175e-07 1.3630064e-09 -3.588887e-08 -1591.1166 0 47880 -1591.1166 -1591.1166 -1.615732e-08 -2.7144912e-08 4.2391518e-08 -6.3718566e-08 -1591.1166 0 Loop time of 1.19312 on 1 procs for 722 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.11615642 -1591.11658137 -1591.11658137 Force two-norm initial, final = 1.08113 1.26754e-10 Force max component initial, final = 0.928983 7.32324e-11 Final line search alpha, max atom move = 1 7.32324e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93365 | 0.93365 | 0.93365 | 0.0 | 78.25 Neigh | 0.1063 | 0.1063 | 0.1063 | 0.0 | 8.91 Comm | 0.043396 | 0.043396 | 0.043396 | 0.0 | 3.64 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.06 Other | | 0.1088 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 108 Dangerous builds = 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 : 47880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47880 -1591.1886 -1591.1886 -317.96437 247.50851 -361.79392 -839.60772 -1591.1886 0 47900 -1591.189 -1591.189 -195.87059 -338.35947 -146.75959 -102.49273 -1591.189 0 48000 -1591.1891 -1591.1891 1.9810646 -12.87728 18.653739 0.16673463 -1591.1891 0 48100 -1591.1891 -1591.1891 -0.45860193 1.2608568 -0.49812502 -2.1385376 -1591.1891 0 48200 -1591.1891 -1591.1891 -0.29873141 -0.58084004 -0.092246251 -0.22310795 -1591.1891 0 48220 -1591.1891 -1591.1891 0.28469928 0.50846069 -0.021456326 0.36709348 -1591.1891 0 Loop time of 0.650201 on 1 procs for 340 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.18862106 -1591.18908053 -1591.18908053 Force two-norm initial, final = 1.12592 0.000845131 Force max component initial, final = 0.964936 0.000584333 Final line search alpha, max atom move = 1 0.000584333 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43801 | 0.43801 | 0.43801 | 0.0 | 67.37 Neigh | 0.13368 | 0.13368 | 0.13368 | 0.0 | 20.56 Comm | 0.025759 | 0.025759 | 0.025759 | 0.0 | 3.96 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.06 Other | | 0.05225 | | | 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: 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 = 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 : 48220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48220 -1591.2637 -1591.2637 -328.91889 261.204 -379.18205 -868.77861 -1591.2637 0 48300 -1591.2642 -1591.2642 -3.8327894 27.692661 8.8604004 -48.051429 -1591.2642 0 48400 -1591.2642 -1591.2642 -12.879192 -22.286997 -0.68557111 -15.665008 -1591.2642 0 48500 -1591.2642 -1591.2642 0.0039558733 -0.021101055 0.0085977997 0.024370875 -1591.2642 0 48551 -1591.2642 -1591.2642 0.045372797 -0.088550415 0.078780062 0.14588875 -1591.2642 0 Loop time of 0.611052 on 1 procs for 331 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.2637253 -1591.26421823 -1591.26421823 Force two-norm initial, final = 1.16866 0.000234473 Force max component initial, final = 0.998431 0.000167661 Final line search alpha, max atom move = 1 0.000167661 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42051 | 0.42051 | 0.42051 | 0.0 | 68.82 Neigh | 0.1167 | 0.1167 | 0.1167 | 0.0 | 19.10 Comm | 0.024156 | 0.024156 | 0.024156 | 0.0 | 3.95 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.06 Other | | 0.04926 | | | 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: 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 = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48551 -1591.3413 -1591.3413 -339.66284 273.94296 -396.3447 -896.58678 -1591.3413 0 48600 -1591.3418 -1591.3418 11.618704 26.80552 15.026469 -6.9758764 -1591.3418 0 48700 -1591.3418 -1591.3418 -15.472613 -8.0952998 -19.290278 -19.032262 -1591.3418 0 48778 -1591.3418 -1591.3418 -0.17210649 -0.35714007 0.30204114 -0.46122054 -1591.3418 0 Loop time of 0.44423 on 1 procs for 227 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.341311 -1591.34183745 -1591.34183745 Force two-norm initial, final = 1.20957 0.000904233 Force max component initial, final = 1.03036 0.000530037 Final line search alpha, max atom move = 1 0.000530037 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28935 | 0.28935 | 0.28935 | 0.0 | 65.13 Neigh | 0.10284 | 0.10284 | 0.10284 | 0.0 | 23.15 Comm | 0.017587 | 0.017587 | 0.017587 | 0.0 | 3.96 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.05 Other | | 0.03417 | | | 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: 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 = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48778 -1591.4212 -1591.4212 -349.59112 287.17169 -413.26894 -922.6761 -1591.4212 0 48800 -1591.4217 -1591.4217 -172.30712 -13.34437 -263.07159 -240.50538 -1591.4217 0 48900 -1591.4218 -1591.4218 3.9592742 10.374321 17.775285 -16.271783 -1591.4218 0 49000 -1591.4218 -1591.4218 0.3865178 -1.0742828 2.3273308 -0.093494626 -1591.4218 0 49100 -1591.4218 -1591.4218 -0.011991722 0.10356416 0.51734535 -0.65688468 -1591.4218 0 49200 -1591.4218 -1591.4218 0.00077849973 -0.001430924 0.0010790329 0.0026873902 -1591.4218 0 49290 -1591.4218 -1591.4218 -0.0010542663 -0.00065752977 -0.00080141823 -0.001703851 -1591.4218 0 Loop time of 0.895327 on 1 procs for 512 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.42120744 -1591.42176527 -1591.42176527 Force two-norm initial, final = 1.24869 3.31815e-06 Force max component initial, final = 1.0603 1.95801e-06 Final line search alpha, max atom move = 1 1.95801e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68053 | 0.68053 | 0.68053 | 0.0 | 76.01 Neigh | 0.10043 | 0.10043 | 0.10043 | 0.0 | 11.22 Comm | 0.032884 | 0.032884 | 0.032884 | 0.0 | 3.67 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.06 Other | | 0.08083 | | | 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: 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 = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49290 -1591.5032 -1591.5032 -358.25676 301.1834 -430.56734 -945.38633 -1591.5032 0 49300 -1591.5037 -1591.5037 -486.71658 -30.593932 -400.10954 -1029.4463 -1591.5037 0 49400 -1591.5038 -1591.5038 -2.5904292 -2.8720624 -1.9359218 -2.9633035 -1591.5038 0 49500 -1591.5038 -1591.5038 5.1962197 11.202682 2.599524 1.7864531 -1591.5038 0 49600 -1591.5038 -1591.5038 0.022391313 0.41192278 0.21273589 -0.55748473 -1591.5038 0 49700 -1591.5038 -1591.5038 0.005448651 0.10086737 -0.032103314 -0.052418101 -1591.5038 0 49800 -1591.5038 -1591.5038 2.7092197e-05 -1.423466e-05 8.3669542e-05 1.1841708e-05 -1591.5038 0 49900 -1591.5038 -1591.5038 1.3043395e-05 1.283681e-05 1.5194726e-05 1.1098649e-05 -1591.5038 0 49990 -1591.5038 -1591.5038 1.7012584e-06 2.5797808e-06 1.316633e-06 1.2073612e-06 -1591.5038 0 Loop time of 1.1669 on 1 procs for 700 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.50322275 -1591.50381095 -1591.50381095 Force two-norm initial, final = 1.28478 3.61338e-09 Force max component initial, final = 1.08637 2.96433e-09 Final line search alpha, max atom move = 1 2.96433e-09 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90883 | 0.90883 | 0.90883 | 0.0 | 77.88 Neigh | 0.10732 | 0.10732 | 0.10732 | 0.0 | 9.20 Comm | 0.04227 | 0.04227 | 0.04227 | 0.0 | 3.62 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.06 Other | | 0.1076 | | | 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 = 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 : 49990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49990 -1591.5871 -1591.5871 -366.14656 315.0048 -447.38824 -966.05625 -1591.5871 0 50000 -1591.5876 -1591.5876 -483.8523 7.8231721 -434.92819 -1024.4519 -1591.5876 0 50100 -1591.5878 -1591.5878 2.3355858 -4.8389794 4.9021389 6.943598 -1591.5878 0 50200 -1591.5878 -1591.5878 0.36533069 0.63600416 -0.26967742 0.72966534 -1591.5878 0 50300 -1591.5878 -1591.5878 -0.26806284 -0.11954814 -0.21294203 -0.47169834 -1591.5878 0 50391 -1591.5878 -1591.5878 0.19085204 -0.0039218798 0.35032009 0.2261579 -1591.5878 0 Loop time of 0.707931 on 1 procs for 401 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.58714927 -1591.58776511 -1591.58776511 Force two-norm initial, final = 1.31849 0.000488062 Force max component initial, final = 1.11008 0.000402538 Final line search alpha, max atom move = 1 0.000402538 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52241 | 0.52241 | 0.52241 | 0.0 | 73.79 Neigh | 0.096942 | 0.096942 | 0.096942 | 0.0 | 13.69 Comm | 0.026322 | 0.026322 | 0.026322 | 0.0 | 3.72 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.06 Other | | 0.06172 | | | 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: 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 = 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 : 50391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50391 -1591.6728 -1591.6728 -372.8166 328.98681 -463.65046 -983.78616 -1591.6728 0 50400 -1591.6732 -1591.6732 -119.40748 -58.278061 -93.893738 -206.05064 -1591.6732 0 50500 -1591.6734 -1591.6734 -7.282481 -14.230107 5.6692243 -13.28656 -1591.6734 0 50600 -1591.6734 -1591.6734 0.78125562 2.0189997 0.80566291 -0.48089573 -1591.6734 0 50700 -1591.6734 -1591.6734 -0.10326833 -0.67928862 0.32654377 0.042939869 -1591.6734 0 50800 -1591.6734 -1591.6734 0.05336869 0.058114685 0.03796059 0.064030796 -1591.6734 0 50900 -1591.6734 -1591.6734 0.012879528 0.004195932 0.033038194 0.0014044582 -1591.6734 0 51000 -1591.6734 -1591.6734 0.035140454 0.039133587 -0.047951703 0.11423948 -1591.6734 0 51100 -1591.6734 -1591.6734 0.013120985 -0.0073345848 0.032793499 0.01390404 -1591.6734 0 51200 -1591.6734 -1591.6734 2.0506172e-05 -2.5011762e-05 6.6404481e-05 2.0125796e-05 -1591.6734 0 51300 -1591.6734 -1591.6734 3.7231189e-06 2.9682791e-06 4.7976448e-06 3.4034328e-06 -1591.6734 0 51318 -1591.6734 -1591.6734 2.3274533e-07 -1.7339319e-07 -5.8997603e-08 9.3062679e-07 -1591.6734 0 Loop time of 1.51012 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.67275758 -1591.67339813 -1591.67339813 Force two-norm initial, final = 1.349 2.18434e-09 Force max component initial, final = 1.13041 1.06934e-09 Final line search alpha, max atom move = 1 1.06934e-09 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1907 | 1.1907 | 1.1907 | 0.0 | 78.85 Neigh | 0.12434 | 0.12434 | 0.12434 | 0.0 | 8.23 Comm | 0.054474 | 0.054474 | 0.054474 | 0.0 | 3.61 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.06 Other | | 0.1394 | | | 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: 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 = 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 : 51318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51318 -1591.7598 -1591.7598 -378.74826 343.13905 -480.36376 -999.02008 -1591.7598 0 51400 -1591.7604 -1591.7604 -37.757469 -32.08153 -89.572138 8.3812616 -1591.7604 0 51500 -1591.7605 -1591.7605 -16.48667 -15.176904 -42.270228 7.9871225 -1591.7605 0 51600 -1591.7605 -1591.7605 0.034507494 0.055802251 0.047446264 0.00027396707 -1591.7605 0 51700 -1591.7605 -1591.7605 -0.031436607 -0.066816692 -0.031569074 0.004075943 -1591.7605 0 51800 -1591.7605 -1591.7605 2.9126814e-05 -4.7802918e-05 4.7885294e-05 8.7298067e-05 -1591.7605 0 51876 -1591.7605 -1591.7605 1.8107567e-05 1.9339364e-05 2.2277284e-05 1.2706055e-05 -1591.7605 0 Loop time of 0.952181 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.75979646 -1591.7604588 -1591.7604588 Force two-norm initial, final = 1.37724 4.25033e-08 Force max component initial, final = 1.14788 2.55961e-08 Final line search alpha, max atom move = 1 2.55961e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71017 | 0.71017 | 0.71017 | 0.0 | 74.58 Neigh | 0.12371 | 0.12371 | 0.12371 | 0.0 | 12.99 Comm | 0.035148 | 0.035148 | 0.035148 | 0.0 | 3.69 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.06 Other | | 0.08247 | | | 8.66 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: 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 = 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 : 51876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51876 -1591.848 -1591.848 -383.27802 357.4489 -496.43841 -1010.8446 -1591.848 0 51900 -1591.8486 -1591.8486 -52.474962 -158.22726 127.05922 -126.25684 -1591.8486 0 52000 -1591.8487 -1591.8487 -11.620674 -1.7304649 -7.9390753 -25.192483 -1591.8487 0 52100 -1591.8487 -1591.8487 -2.4322781 -4.7458099 -1.4592111 -1.0918133 -1591.8487 0 52200 -1591.8487 -1591.8487 -0.14472843 0.033232541 -0.63744378 0.17002596 -1591.8487 0 52300 -1591.8487 -1591.8487 -0.00035548691 -0.0069803234 -0.0073926235 0.013306486 -1591.8487 0 52400 -1591.8487 -1591.8487 -4.2987464e-05 -7.2321822e-05 -1.7064315e-05 -3.9576255e-05 -1591.8487 0 52497 -1591.8487 -1591.8487 5.6984398e-08 4.781074e-08 7.8044263e-08 4.509819e-08 -1591.8487 0 Loop time of 1.02906 on 1 procs for 621 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.84799281 -1591.84867299 -1591.84867299 Force two-norm initial, final = 1.40183 1.31556e-10 Force max component initial, final = 1.16142 8.9668e-11 Final line search alpha, max atom move = 1 8.9668e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79461 | 0.79461 | 0.79461 | 0.0 | 77.22 Neigh | 0.1031 | 0.1031 | 0.1031 | 0.0 | 10.02 Comm | 0.037467 | 0.037467 | 0.037467 | 0.0 | 3.64 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.06 Other | | 0.09306 | | | 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: 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 = 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 : 52497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52497 -1591.937 -1591.937 -386.49791 371.9143 -512.17764 -1019.2304 -1591.937 0 52500 -1591.9371 -1591.9371 132.72969 -529.6708 527.10337 400.7565 -1591.9371 0 52600 -1591.9377 -1591.9377 -3.5472088 -1.210362 -6.0500861 -3.3811783 -1591.9377 0 52700 -1591.9377 -1591.9377 -2.0608173 -0.66310795 -3.5437973 -1.9755467 -1591.9377 0 52800 -1591.9377 -1591.9377 1.5287671 0.78443609 3.7094099 0.0924552 -1591.9377 0 52900 -1591.9377 -1591.9377 0.42986076 -0.021700412 0.6368245 0.67445819 -1591.9377 0 53000 -1591.9377 -1591.9377 0.024369111 0.015981146 0.043057425 0.014068761 -1591.9377 0 53100 -1591.9377 -1591.9377 0.0019717181 0.0021636134 0.0036551434 9.6397427e-05 -1591.9377 0 53200 -1591.9377 -1591.9377 0.00074791028 -0.0092771801 0.01327715 -0.0017562389 -1591.9377 0 53240 -1591.9377 -1591.9377 8.2021512e-07 -5.5737116e-06 7.0784372e-06 9.5591975e-07 -1591.9377 0 Loop time of 1.19009 on 1 procs for 743 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.93704854 -1591.93774228 -1591.93774228 Force two-norm initial, final = 1.42291 8.71837e-08 Force max component initial, final = 1.17101 1.98659e-08 Final line search alpha, max atom move = 1 1.98659e-08 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94679 | 0.94679 | 0.94679 | 0.0 | 79.56 Neigh | 0.08918 | 0.08918 | 0.08918 | 0.0 | 7.49 Comm | 0.042676 | 0.042676 | 0.042676 | 0.0 | 3.59 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.07 Other | | 0.1105 | | | 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: 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 : 53240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53240 -1592.0267 -1592.0267 -478.19743 338.15164 -532.56102 -1240.1829 -1592.0267 0 53300 -1592.0275 -1592.0275 -7.3931511 -9.6081769 10.03246 -22.603736 -1592.0275 0 53400 -1592.0275 -1592.0275 -7.6503995 -4.1717096 -12.439783 -6.3397058 -1592.0275 0 53500 -1592.0275 -1592.0275 0.17674811 -0.61255281 3.9675132 -2.8247161 -1592.0275 0 53600 -1592.0275 -1592.0275 -0.039931961 -0.079903339 -0.16323703 0.12334448 -1592.0275 0 53700 -1592.0275 -1592.0275 -0.18672745 -0.26693976 0.09226217 -0.38550475 -1592.0275 0 53794 -1592.0275 -1592.0275 0.0028975682 0.0080289415 0.0046613091 -0.003997546 -1592.0275 0 Loop time of 0.945908 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 = -1592.02674699 -1592.02753087 -1592.02753087 Force two-norm initial, final = 1.63855 1.38211e-05 Force max component initial, final = 1.42482 9.22365e-06 Final line search alpha, max atom move = 1 9.22365e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70368 | 0.70368 | 0.70368 | 0.0 | 74.39 Neigh | 0.12391 | 0.12391 | 0.12391 | 0.0 | 13.10 Comm | 0.035091 | 0.035091 | 0.035091 | 0.0 | 3.71 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.06 Other | | 0.08257 | | | 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: 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 = 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 : 53794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53794 -1592.1169 -1592.1169 -389.25438 401.74502 -542.956 -1026.5522 -1592.1169 0 53800 -1592.1174 -1592.1174 -214.47956 -156.92868 -349.81223 -136.69776 -1592.1174 0 53900 -1592.1176 -1592.1176 5.0928424 5.3453583 0.94953922 8.9836297 -1592.1176 0 54000 -1592.1176 -1592.1176 -0.69832338 -1.7809224 0.050865022 -0.36491273 -1592.1176 0 54100 -1592.1176 -1592.1176 -0.25293408 -0.76890918 0.13325525 -0.12314831 -1592.1176 0 54200 -1592.1176 -1592.1176 -0.21969106 0.93175557 -0.10474962 -1.4860791 -1592.1176 0 54300 -1592.1176 -1592.1176 0.0050549618 -0.0091910208 0.0026828892 0.021673017 -1592.1176 0 54400 -1592.1176 -1592.1176 0.0001941726 0.00023288729 0.0001629952 0.00018663532 -1592.1176 0 54500 -1592.1176 -1592.1176 4.4941859e-07 5.7086058e-07 -1.1427851e-06 1.9201803e-06 -1592.1176 0 54600 -1592.1176 -1592.1176 2.0721293e-07 1.8458999e-07 2.0849648e-07 2.2855231e-07 -1592.1176 0 54615 -1592.1176 -1592.1176 -7.7589244e-09 2.8719527e-09 -8.6093135e-09 -1.7539412e-08 -1592.1176 0 Loop time of 1.30885 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.11688834 -1592.1175954 -1592.1175954 Force two-norm initial, final = 1.45589 4.78319e-11 Force max component initial, final = 1.17933 2.015e-11 Final line search alpha, max atom move = 1 2.015e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0584 | 1.0584 | 1.0584 | 0.0 | 80.86 Neigh | 0.0798 | 0.0798 | 0.0798 | 0.0 | 6.10 Comm | 0.046304 | 0.046304 | 0.046304 | 0.0 | 3.54 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.06 Other | | 0.1233 | | | 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: 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 = 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 : 54615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54615 -1592.2068 -1592.2068 -387.9148 416.62437 -557.38542 -1022.9833 -1592.2068 0 54700 -1592.2075 -1592.2075 42.516983 108.91245 17.349331 1.2891686 -1592.2075 0 54800 -1592.2075 -1592.2075 -1.8224218 -5.4534138 -1.1472584 1.1334069 -1592.2075 0 54900 -1592.2075 -1592.2075 0.041570934 0.34677341 0.17613952 -0.39820013 -1592.2075 0 54949 -1592.2075 -1592.2075 0.0047053864 0.0064600901 0.031388507 -0.023732438 -1592.2075 0 Loop time of 0.605586 on 1 procs for 334 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.20675792 -1592.20746278 -1592.20746278 Force two-norm initial, final = 1.46502 4.68725e-05 Force max component initial, final = 1.17519 3.60581e-05 Final line search alpha, max atom move = 1 3.60581e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43227 | 0.43227 | 0.43227 | 0.0 | 71.38 Neigh | 0.099241 | 0.099241 | 0.099241 | 0.0 | 16.39 Comm | 0.022983 | 0.022983 | 0.022983 | 0.0 | 3.80 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.06 Other | | 0.05066 | | | 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: 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 = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54949 -1592.296 -1592.296 -384.82033 431.62038 -571.21051 -1014.8708 -1592.296 0 55000 -1592.2967 -1592.2967 48.997907 -2.7776847 15.343566 134.42784 -1592.2967 0 55100 -1592.2967 -1592.2967 4.3518816 11.604846 15.939617 -14.488818 -1592.2967 0 55200 -1592.2967 -1592.2967 0.38985454 0.31918352 0.37772253 0.47265759 -1592.2967 0 55300 -1592.2967 -1592.2967 -0.21972024 -0.14063493 -0.30240505 -0.21612075 -1592.2967 0 55400 -1592.2967 -1592.2967 -0.0013574045 -0.0028655069 -0.00044252458 -0.00076418192 -1592.2967 0 55500 -1592.2967 -1592.2967 -0.00064870855 0.0011669229 -0.0024758225 -0.00063722599 -1592.2967 0 55600 -1592.2967 -1592.2967 -1.9700867e-05 0.0001005077 -2.681845e-05 -0.00013279185 -1592.2967 0 55700 -1592.2967 -1592.2967 -5.2626069e-06 -6.0046217e-06 -4.2408653e-06 -5.5423337e-06 -1592.2967 0 55766 -1592.2967 -1592.2967 4.0566664e-07 4.0898599e-07 5.0585476e-08 7.5742846e-07 -1592.2967 0 Loop time of 1.33036 on 1 procs for 817 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.29602886 -1592.29672545 -1592.29672545 Force two-norm initial, final = 1.46969 1.00534e-09 Force max component initial, final = 1.16583 8.701e-10 Final line search alpha, max atom move = 1 8.701e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0488 | 1.0488 | 1.0488 | 0.0 | 78.84 Neigh | 0.11031 | 0.11031 | 0.11031 | 0.0 | 8.29 Comm | 0.048042 | 0.048042 | 0.048042 | 0.0 | 3.61 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.06 Other | | 0.1221 | | | 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: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 108 Dangerous builds = 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 : 55766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55766 -1592.3843 -1592.3843 -379.87174 446.68204 -584.46044 -1001.8368 -1592.3843 0 55800 -1592.3849 -1592.3849 -82.555631 -199.69667 61.030167 -109.00039 -1592.3849 0 55900 -1592.3849 -1592.3849 -3.3295756 -2.3308302 -2.6926344 -4.9652623 -1592.3849 0 56000 -1592.3849 -1592.3849 0.62008924 2.3946132 0.17203391 -0.70637933 -1592.3849 0 56100 -1592.3849 -1592.3849 0.29409981 -0.16085124 -0.040088971 1.0832396 -1592.3849 0 56200 -1592.3849 -1592.3849 -0.14492232 -0.21726937 -0.048408934 -0.16908865 -1592.3849 0 56300 -1592.3849 -1592.3849 -0.073075311 -0.060889992 -0.022801102 -0.13553484 -1592.3849 0 56400 -1592.3849 -1592.3849 -0.08026709 -0.098697477 -0.065932042 -0.076171751 -1592.3849 0 56500 -1592.3849 -1592.3849 0.002735485 -0.058909062 0.073310976 -0.0061954592 -1592.3849 0 56549 -1592.3849 -1592.3849 -0.00087226812 -0.00099878391 -0.000781698 -0.00083632247 -1592.3849 0 Loop time of 1.26251 on 1 procs for 783 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.38426475 -1592.38494661 -1592.38494661 Force two-norm initial, final = 1.46967 2.35085e-06 Force max component initial, final = 1.15081 1.14723e-06 Final line search alpha, max atom move = 1 1.14723e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99598 | 0.99598 | 0.99598 | 0.0 | 78.89 Neigh | 0.10509 | 0.10509 | 0.10509 | 0.0 | 8.32 Comm | 0.04545 | 0.04545 | 0.04545 | 0.0 | 3.60 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.06 Other | | 0.115 | | | 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: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 102 Dangerous builds = 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 : 56549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56549 -1592.471 -1592.471 -372.93792 461.79779 -596.96625 -983.6453 -1592.471 0 56600 -1592.4716 -1592.4716 88.180602 66.895157 105.13528 92.511368 -1592.4716 0 56700 -1592.4717 -1592.4717 -11.158014 -19.833934 -3.6559569 -9.9841508 -1592.4717 0 56800 -1592.4717 -1592.4717 -0.48720668 0.93093874 -1.7828157 -0.60974309 -1592.4717 0 56900 -1592.4717 -1592.4717 -0.1710049 -0.19042422 -0.090078551 -0.23251193 -1592.4717 0 57000 -1592.4717 -1592.4717 0.023952112 -0.0048591166 0.024050866 0.052664588 -1592.4717 0 57100 -1592.4717 -1592.4717 0.15467446 0.2774649 0.20887356 -0.02231508 -1592.4717 0 57137 -1592.4717 -1592.4717 -0.012362774 -0.039018592 -0.036477035 0.038407305 -1592.4717 0 Loop time of 0.962901 on 1 procs for 588 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.47099935 -1592.4716599 -1592.4716599 Force two-norm initial, final = 1.46481 8.42988e-05 Force max component initial, final = 1.12988 4.48162e-05 Final line search alpha, max atom move = 1 4.48162e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74823 | 0.74823 | 0.74823 | 0.0 | 77.71 Neigh | 0.091955 | 0.091955 | 0.091955 | 0.0 | 9.55 Comm | 0.034922 | 0.034922 | 0.034922 | 0.0 | 3.63 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.06 Other | | 0.08708 | | | 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: 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 = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57137 -1592.5557 -1592.5557 -363.91663 476.89 -608.71466 -959.92522 -1592.5557 0 57200 -1592.5563 -1592.5563 -46.54559 -89.874723 -125.48444 75.722395 -1592.5563 0 57300 -1592.5564 -1592.5564 -0.74062386 -0.30502605 -1.7806856 -0.13615992 -1592.5564 0 57400 -1592.5564 -1592.5564 -1.6199118 -2.2033374 -1.2365577 -1.4198404 -1592.5564 0 57500 -1592.5564 -1592.5564 -0.23574279 -0.23686818 -0.1440911 -0.32626909 -1592.5564 0 57600 -1592.5564 -1592.5564 -0.054635813 -0.054151575 -0.035061457 -0.074694407 -1592.5564 0 57694 -1592.5564 -1592.5564 -0.0022174422 -0.0066199051 -0.0045844617 0.0045520402 -1592.5564 0 Loop time of 0.969483 on 1 procs for 557 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.555737 -1592.55636953 -1592.55636953 Force two-norm initial, final = 1.45491 2.63444e-05 Force max component initial, final = 1.10259 7.60326e-06 Final line search alpha, max atom move = 1 7.60326e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72502 | 0.72502 | 0.72502 | 0.0 | 74.78 Neigh | 0.12175 | 0.12175 | 0.12175 | 0.0 | 12.56 Comm | 0.035813 | 0.035813 | 0.035813 | 0.0 | 3.69 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.06 Other | | 0.08621 | | | 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: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 118 Dangerous builds = 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 : 57694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57694 -1592.638 -1592.638 -352.66074 492.02354 -619.51949 -930.48629 -1592.638 0 57700 -1592.6384 -1592.6384 -132.66676 -155.55288 -162.49528 -79.952127 -1592.6384 0 57800 -1592.6385 -1592.6385 -20.893221 -9.6111371 -40.0502 -13.018327 -1592.6385 0 57900 -1592.6386 -1592.6386 -0.12934885 -0.25204662 -0.37344795 0.23744803 -1592.6386 0 58000 -1592.6386 -1592.6386 -0.091683149 0.05815748 -0.15339083 -0.1798161 -1592.6386 0 58100 -1592.6386 -1592.6386 -0.0013063417 0.010761579 0.0012116944 -0.015892298 -1592.6386 0 58137 -1592.6386 -1592.6386 -0.0057985295 -0.049998282 0.020160592 0.012442101 -1592.6386 0 Loop time of 0.782117 on 1 procs for 443 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.63795289 -1592.63855086 -1592.63855086 Force two-norm initial, final = 1.43997 7.33711e-05 Force max component initial, final = 1.06874 5.74234e-05 Final line search alpha, max atom move = 1 5.74234e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57117 | 0.57117 | 0.57117 | 0.0 | 73.03 Neigh | 0.11336 | 0.11336 | 0.11336 | 0.0 | 14.49 Comm | 0.029364 | 0.029364 | 0.029364 | 0.0 | 3.75 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.06 Other | | 0.06761 | | | 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: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 104 Dangerous builds = 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 : 58137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58137 -1592.7172 -1592.7172 -361.64058 454.14307 -640.7305 -898.3343 -1592.7172 0 58200 -1592.7177 -1592.7177 -16.326659 -5.0167024 -42.316563 -1.646712 -1592.7177 0 58300 -1592.7177 -1592.7177 2.348623 2.6583855 2.8585235 1.5289599 -1592.7177 0 58400 -1592.7177 -1592.7177 0.964596 2.1193994 0.37262122 0.40176737 -1592.7177 0 58500 -1592.7177 -1592.7177 0.043732738 -0.02188616 0.025660141 0.12742423 -1592.7177 0 58600 -1592.7177 -1592.7177 -0.0019043512 -0.052821423 -0.071602078 0.11871045 -1592.7177 0 58700 -1592.7177 -1592.7177 0.0051140213 -0.01041179 0.0041756458 0.021578208 -1592.7177 0 58800 -1592.7177 -1592.7177 0.0079326786 0.009917145 0.012408617 0.0014722737 -1592.7177 0 58900 -1592.7177 -1592.7177 -5.8012571e-07 6.4948394e-06 3.3443531e-06 -1.157957e-05 -1592.7177 0 58973 -1592.7177 -1592.7177 -8.0767645e-08 -4.9105297e-08 -1.1109992e-07 -8.2097714e-08 -1592.7177 0 Loop time of 1.38878 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.71715881 -1592.7177182 -1592.7177182 Force two-norm initial, final = 1.406 1.90472e-10 Force max component initial, final = 1.03178 1.27603e-10 Final line search alpha, max atom move = 1 1.27603e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0946 | 1.0946 | 1.0946 | 0.0 | 78.82 Neigh | 0.11377 | 0.11377 | 0.11377 | 0.0 | 8.19 Comm | 0.04972 | 0.04972 | 0.04972 | 0.0 | 3.58 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.06 Other | | 0.1296 | | | 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: 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 = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58973 -1592.7928 -1592.7928 -323.29106 521.56876 -638.37241 -853.06953 -1592.7928 0 59000 -1592.7932 -1592.7932 -161.67702 -69.007788 -221.10676 -194.91651 -1592.7932 0 59100 -1592.7933 -1592.7933 1.370743 1.3826841 1.161068 1.5684771 -1592.7933 0 59200 -1592.7933 -1592.7933 3.4398098 2.2213506 1.4173914 6.6806875 -1592.7933 0 59300 -1592.7933 -1592.7933 -0.55504431 -1.0788329 -0.18570268 -0.40059734 -1592.7933 0 59400 -1592.7933 -1592.7933 0.032424289 -0.32684666 0.096941728 0.3271778 -1592.7933 0 59500 -1592.7933 -1592.7933 0.0077021523 -0.0034883699 0.0041537577 0.022441069 -1592.7933 0 59600 -1592.7933 -1592.7933 0.00035063871 0.0012229889 -0.00033422102 0.00016314827 -1592.7933 0 59684 -1592.7933 -1592.7933 0.00086102601 0.00078746752 0.00094251257 0.00085309793 -1592.7933 0 Loop time of 1.21768 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.79276032 -1592.7932709 -1592.7932709 Force two-norm initial, final = 1.39479 2.06296e-06 Force max component initial, final = 0.97976 1.08249e-06 Final line search alpha, max atom move = 1 1.08249e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94404 | 0.94404 | 0.94404 | 0.0 | 77.53 Neigh | 0.11624 | 0.11624 | 0.11624 | 0.0 | 9.55 Comm | 0.044196 | 0.044196 | 0.044196 | 0.0 | 3.63 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.06 Other | | 0.1123 | | | 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: 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 = 108 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59684 -1592.8641 -1592.8641 -304.77614 536.25186 -646.05521 -804.52506 -1592.8641 0 59700 -1592.8645 -1592.8645 -104.68672 -37.863643 -193.84229 -82.354226 -1592.8645 0 59800 -1592.8646 -1592.8646 18.032534 2.918961 26.369526 24.809113 -1592.8646 0 59900 -1592.8646 -1592.8646 0.31564822 -0.81012595 2.9529954 -1.1959248 -1592.8646 0 60000 -1592.8646 -1592.8646 -0.95060309 0.11971147 -0.50966661 -2.4618541 -1592.8646 0 60100 -1592.8646 -1592.8646 0.16873101 0.26353101 0.07625668 0.16640534 -1592.8646 0 60175 -1592.8646 -1592.8646 -0.05003569 -0.015980943 -0.093734747 -0.04039138 -1592.8646 0 Loop time of 0.850836 on 1 procs for 491 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.86410487 -1592.86456377 -1592.86456377 Force two-norm initial, final = 1.36492 0.000119914 Force max component initial, final = 0.923979 0.000107653 Final line search alpha, max atom move = 1 0.000107653 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63037 | 0.63037 | 0.63037 | 0.0 | 74.09 Neigh | 0.11326 | 0.11326 | 0.11326 | 0.0 | 13.31 Comm | 0.031951 | 0.031951 | 0.031951 | 0.0 | 3.76 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.07 Other | | 0.07458 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 60175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60175 -1592.9306 -1592.9306 -283.71224 550.64071 -652.60161 -749.17582 -1592.9306 0 60200 -1592.9309 -1592.9309 8.7970915 24.778455 0.31639495 1.2964249 -1592.9309 0 60300 -1592.931 -1592.931 16.667357 8.341252 15.269908 26.39091 -1592.931 0 60400 -1592.931 -1592.931 1.5403511 0.37806008 5.4702043 -1.227211 -1592.931 0 60500 -1592.931 -1592.931 0.066430364 0.17007421 0.36722171 -0.33800483 -1592.931 0 60600 -1592.931 -1592.931 -0.0017649526 -0.0033161501 -0.0034369782 0.0014582706 -1592.931 0 60700 -1592.931 -1592.931 -8.2659714e-07 -1.1358516e-05 -1.130125e-05 2.0179975e-05 -1592.931 0 60747 -1592.931 -1592.931 -3.1911574e-07 -3.1133433e-07 -3.290344e-07 -3.1697849e-07 -1592.931 0 Loop time of 0.940651 on 1 procs for 572 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.93057174 -1592.93097498 -1592.93097498 Force two-norm initial, final = 1.33075 1.09893e-09 Force max component initial, final = 0.860388 3.77882e-10 Final line search alpha, max atom move = 1 3.77882e-10 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71928 | 0.71928 | 0.71928 | 0.0 | 76.47 Neigh | 0.10242 | 0.10242 | 0.10242 | 0.0 | 10.89 Comm | 0.034696 | 0.034696 | 0.034696 | 0.0 | 3.69 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.07 Other | | 0.08351 | | | 8.88 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: 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 = 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 : 60747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60747 -1592.9915 -1592.9915 -259.88233 564.70246 -657.63948 -686.70996 -1592.9915 0 60800 -1592.9919 -1592.9919 -73.286176 -52.188648 -115.84272 -51.827157 -1592.9919 0 60900 -1592.9919 -1592.9919 3.5244057 3.7934739 2.4730806 4.3066626 -1592.9919 0 61000 -1592.9919 -1592.9919 0.49209828 -2.4551594 2.3836102 1.547844 -1592.9919 0 61100 -1592.9919 -1592.9919 -0.0040207466 0.0965434 -0.0091159134 -0.099489726 -1592.9919 0 61200 -1592.9919 -1592.9919 0.0031748384 0.0042065253 0.0020563372 0.0032616526 -1592.9919 0 61300 -1592.9919 -1592.9919 3.799802e-05 0.00013489545 1.6541181e-05 -3.7442569e-05 -1592.9919 0 61400 -1592.9919 -1592.9919 -1.3892349e-07 3.0798573e-07 -3.321929e-07 -3.925633e-07 -1592.9919 0 61481 -1592.9919 -1592.9919 3.9857038e-08 3.5107498e-09 7.1382593e-08 4.467777e-08 -1592.9919 0 Loop time of 1.18392 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.99152189 -1592.99186674 -1592.99186674 Force two-norm initial, final = 1.29267 1.23803e-10 Force max component initial, final = 0.788629 8.1978e-11 Final line search alpha, max atom move = 1 8.1978e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95038 | 0.95038 | 0.95038 | 0.0 | 80.27 Neigh | 0.076693 | 0.076693 | 0.076693 | 0.0 | 6.48 Comm | 0.042478 | 0.042478 | 0.042478 | 0.0 | 3.59 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.06 Other | | 0.1134 | | | 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: 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 = 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 : 61481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61481 -1593.0463 -1593.0463 -233.392 578.29495 -661.36471 -617.10625 -1593.0463 0 61500 -1593.0466 -1593.0466 27.495546 28.810378 21.874619 31.801641 -1593.0466 0 61600 -1593.0466 -1593.0466 27.402639 27.875263 9.7605952 44.572058 -1593.0466 0 61700 -1593.0466 -1593.0466 -0.092108775 1.5735581 -1.7844226 -0.065461883 -1593.0466 0 61800 -1593.0466 -1593.0466 0.43810305 1.7813554 -0.31175947 -0.15528674 -1593.0466 0 61900 -1593.0466 -1593.0466 0.28664966 0.45452755 0.20821704 0.19720439 -1593.0466 0 62000 -1593.0466 -1593.0466 0.067680524 -0.053953976 -0.066132132 0.32312768 -1593.0466 0 62100 -1593.0466 -1593.0466 0.021274538 0.011871913 0.01883268 0.033119021 -1593.0466 0 62200 -1593.0466 -1593.0466 -0.13974166 -0.12070694 -0.1434722 -0.15504586 -1593.0466 0 62300 -1593.0466 -1593.0466 0.00054084644 0.00091356128 0.00056998257 0.00013899546 -1593.0466 0 62326 -1593.0466 -1593.0466 2.25283e-05 0.00060014069 0.00024038469 -0.00077294048 -1593.0466 0 Loop time of 1.3832 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1593.04630495 -1593.0465904 -1593.0465904 Force two-norm initial, final = 1.25184 1.16063e-06 Force max component initial, final = 0.759505 8.87643e-07 Final line search alpha, max atom move = 1 8.87643e-07 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0818 | 1.0818 | 1.0818 | 0.0 | 78.21 Neigh | 0.12313 | 0.12313 | 0.12313 | 0.0 | 8.90 Comm | 0.050106 | 0.050106 | 0.050106 | 0.0 | 3.62 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.06 Other | | 0.127 | | | 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 = 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 : 62326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62326 -1593.0943 -1593.0943 -204.16952 591.33311 -663.60317 -540.23848 -1593.0943 0 62400 -1593.0945 -1593.0945 -0.84082489 -26.5318 23.209317 0.80000846 -1593.0945 0 62500 -1593.0945 -1593.0945 0.71293622 1.1123509 0.67272605 0.35373168 -1593.0945 0 62600 -1593.0945 -1593.0945 -0.25588466 -0.47210279 0.18339527 -0.47894645 -1593.0945 0 62700 -1593.0945 -1593.0945 0.04535609 0.12284062 0.03312368 -0.019896025 -1593.0945 0 62800 -1593.0945 -1593.0945 -0.00057368317 0.0072137565 7.1122915e-05 -0.0090059289 -1593.0945 0 62900 -1593.0945 -1593.0945 -3.4504819e-05 -5.4910689e-05 -3.6104175e-05 -1.2499591e-05 -1593.0945 0 62902 -1593.0945 -1593.0945 -3.2398544e-05 -0.00017101973 -1.3686833e-05 8.7510929e-05 -1593.0945 0 Loop time of 0.952533 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1593.09426545 -1593.09449242 -1593.09449242 Force two-norm initial, final = 1.20947 2.39226e-07 Force max component initial, final = 0.762059 1.96381e-07 Final line search alpha, max atom move = 1 1.96381e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74865 | 0.74865 | 0.74865 | 0.0 | 78.60 Neigh | 0.079429 | 0.079429 | 0.079429 | 0.0 | 8.34 Comm | 0.034698 | 0.034698 | 0.034698 | 0.0 | 3.64 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.06 Other | | 0.08905 | | | 9.35 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: 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 = 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 : 62902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62902 -1593.1347 -1593.1347 -172.22006 603.70467 -664.28259 -456.08227 -1593.1347 0 63000 -1593.1349 -1593.1349 2.9606523 2.4790212 3.9305067 2.4724289 -1593.1349 0 63100 -1593.1349 -1593.1349 -0.1196421 -1.0693734 1.7092509 -0.99880384 -1593.1349 0 63200 -1593.1349 -1593.1349 -0.063762366 0.059264552 -0.12503031 -0.12552134 -1593.1349 0 63300 -1593.1349 -1593.1349 -0.48520319 -0.39271675 -0.29627542 -0.76661739 -1593.1349 0 63400 -1593.1349 -1593.1349 -0.0015222529 -0.0037036225 -0.00027571042 -0.00058742582 -1593.1349 0 63500 -1593.1349 -1593.1349 -2.5782494e-05 0.00013696797 -0.00034195106 0.00012763561 -1593.1349 0 63600 -1593.1349 -1593.1349 -1.1118556e-06 -1.1826151e-06 -7.6679826e-07 -1.3861534e-06 -1593.1349 0 63670 -1593.1349 -1593.1349 -3.1321534e-07 1.9723099e-07 -7.0619183e-07 -4.3068518e-07 -1593.1349 0 Loop time of 1.22867 on 1 procs for 768 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1593.13474963 -1593.13492128 -1593.13492128 Force two-norm initial, final = 1.16728 1.07238e-09 Force max component initial, final = 0.762826 8.10972e-10 Final line search alpha, max atom move = 1 8.10972e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0063 | 1.0063 | 1.0063 | 0.0 | 81.91 Neigh | 0.058736 | 0.058736 | 0.058736 | 0.0 | 4.78 Comm | 0.043616 | 0.043616 | 0.043616 | 0.0 | 3.55 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.07 Other | | 0.119 | | | 9.68 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: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63670 -1593.1671 -1593.1671 -137.57892 615.2941 -663.33883 -364.69204 -1593.1671 0 63700 -1593.1672 -1593.1672 -16.445881 31.968651 -63.187573 -18.118722 -1593.1672 0 63800 -1593.1672 -1593.1672 2.8957711 2.7849644 1.8520224 4.0503264 -1593.1672 0 63900 -1593.1672 -1593.1672 0.86199154 -0.28971895 1.1717982 1.7038954 -1593.1672 0 64000 -1593.1672 -1593.1672 -0.011845959 0.015219545 0.049188031 -0.099945453 -1593.1672 0 64100 -1593.1672 -1593.1672 -0.00094483705 -0.0049110315 -0.0050673175 0.0071438378 -1593.1672 0 64164 -1593.1672 -1593.1672 -0.00033051102 -0.0018529366 0.0020126676 -0.0011512641 -1593.1672 0 Loop time of 0.78525 on 1 procs for 494 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 = -1593.16711327 -1593.16723529 -1593.16723529 Force two-norm initial, final = 1.12753 3.4142e-06 Force max component initial, final = 0.76173 2.31127e-06 Final line search alpha, max atom move = 1 2.31127e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63995 | 0.63995 | 0.63995 | 0.0 | 81.50 Neigh | 0.041092 | 0.041092 | 0.041092 | 0.0 | 5.23 Comm | 0.028003 | 0.028003 | 0.028003 | 0.0 | 3.57 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.06 Other | | 0.07558 | | | 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: 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 = 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 : 64164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64164 -1593.1907 -1593.1907 -100.3155 625.9742 -660.71877 -266.20192 -1593.1907 0 64200 -1593.1908 -1593.1908 11.889861 31.741126 -3.421896 7.3503515 -1593.1908 0 64300 -1593.1908 -1593.1908 0.62467005 -0.7699189 1.474529 1.1694 -1593.1908 0 64400 -1593.1908 -1593.1908 -0.029636483 -0.12058287 0.13539165 -0.10371823 -1593.1908 0 64500 -1593.1908 -1593.1908 0.050101079 0.095984741 -0.029830909 0.084149405 -1593.1908 0 64600 -1593.1908 -1593.1908 0.090372175 0.20919052 0.056342371 0.005583639 -1593.1908 0 64657 -1593.1908 -1593.1908 -0.059713358 -0.12028621 -0.098481715 0.039627848 -1593.1908 0 Loop time of 0.78111 on 1 procs for 493 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1593.19073027 -1593.19081107 -1593.19081107 Force two-norm initial, final = 1.09296 0.000185546 Force max component initial, final = 0.758712 0.000138119 Final line search alpha, max atom move = 1 0.000138119 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63182 | 0.63182 | 0.63182 | 0.0 | 80.89 Neigh | 0.046469 | 0.046469 | 0.046469 | 0.0 | 5.95 Comm | 0.027865 | 0.027865 | 0.027865 | 0.0 | 3.57 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.07 Other | | 0.07433 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 64657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64657 -1593.205 -1593.205 -60.593532 635.50171 -656.48995 -160.79236 -1593.205 0 64700 -1593.2051 -1593.2051 -6.3494899 1.5050474 3.7953744 -24.348892 -1593.2051 0 64800 -1593.2051 -1593.2051 0.44355998 0.81558573 0.34858007 0.16651414 -1593.2051 0 64900 -1593.2051 -1593.2051 0.051742546 -0.06632486 -0.15682986 0.37838236 -1593.2051 0 65000 -1593.2051 -1593.2051 0.012699595 -0.0064596913 0.062319169 -0.017760692 -1593.2051 0 65100 -1593.2051 -1593.2051 0.028624634 0.096554372 -0.026703572 0.016023102 -1593.2051 0 65200 -1593.2051 -1593.2051 6.2796035e-05 0.00021979336 -0.00010718197 7.5776708e-05 -1593.2051 0 65300 -1593.2051 -1593.2051 1.1343618e-05 2.0895053e-05 1.894705e-05 -5.8112487e-06 -1593.2051 0 65400 -1593.2051 -1593.2051 8.1334506e-08 -1.2530749e-06 2.1067892e-06 -6.0971078e-07 -1593.2051 0 65500 -1593.2051 -1593.2051 8.7919116e-09 4.3050779e-08 -5.4254903e-08 3.7579859e-08 -1593.2051 0 65510 -1593.2051 -1593.2051 1.6425405e-07 1.4531755e-07 8.027428e-08 2.6717032e-07 -1593.2051 0 Loop time of 1.34969 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1593.20500187 -1593.20505275 -1593.20505275 Force two-norm initial, final = 1.06683 3.62213e-10 Force max component initial, final = 0.75385 3.06793e-10 Final line search alpha, max atom move = 1 3.06793e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.137 | 1.137 | 1.137 | 0.0 | 84.24 Neigh | 0.027948 | 0.027948 | 0.027948 | 0.0 | 2.07 Comm | 0.047041 | 0.047041 | 0.047041 | 0.0 | 3.49 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.07 Other | | 0.1366 | | | 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: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 28 Dangerous builds = 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 : 65510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65510 -1593.2094 -1593.2094 -18.37787 644.1002 -650.32986 -48.90395 -1593.2094 0 65600 -1593.2094 -1593.2094 -1.3266306 -2.5754139 -0.027671585 -1.3768065 -1593.2094 0 65700 -1593.2094 -1593.2094 0.79033967 1.2746813 -0.1367434 1.2330811 -1593.2094 0 65800 -1593.2094 -1593.2094 0.12795125 0.006677842 0.2559909 0.12118501 -1593.2094 0 65900 -1593.2094 -1593.2094 0.023264126 0.014996612 -0.0069470418 0.06174281 -1593.2094 0 66000 -1593.2094 -1593.2094 -0.0027802743 -0.0029747145 -0.0041545541 -0.0012115543 -1593.2094 0 66100 -1593.2094 -1593.2094 -6.4625439e-07 1.1956615e-05 -8.0481598e-07 -1.3090562e-05 -1593.2094 0 66153 -1593.2094 -1593.2094 1.663663e-08 2.1180008e-08 -1.152125e-08 4.0251133e-08 -1593.2094 0 Loop time of 0.946994 on 1 procs for 643 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1593.20936625 -1593.20940148 -1593.20940148 Force two-norm initial, final = 1.05269 7.07329e-11 Force max component initial, final = 0.746772 4.62203e-11 Final line search alpha, max atom move = 1 4.62203e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81294 | 0.81294 | 0.81294 | 0.0 | 85.84 Neigh | 0.0064237 | 0.0064237 | 0.0064237 | 0.0 | 0.68 Comm | 0.032954 | 0.032954 | 0.032954 | 0.0 | 3.48 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.07 Other | | 0.09381 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 : 66153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66153 -1593.2043 -1593.2043 21.941842 -643.95363 651.49022 58.288932 -1593.2043 0 66200 -1593.2043 -1593.2043 -1.5481276 -0.8897521 -2.5286015 -1.2260292 -1593.2043 0 66300 -1593.2043 -1593.2043 -1.1991997 -1.0711295 -0.86491405 -1.6615556 -1593.2043 0 66400 -1593.2043 -1593.2043 -0.44248151 0.18780845 -0.80917725 -0.70607574 -1593.2043 0 66500 -1593.2043 -1593.2043 -0.064134685 0.052404991 -0.02321221 -0.22159684 -1593.2043 0 66600 -1593.2043 -1593.2043 0.0011042294 0.0015143263 0.00082008937 0.00097827268 -1593.2043 0 66700 -1593.2043 -1593.2043 0.00021732223 0.00040102195 -1.1410879e-05 0.00026235561 -1593.2043 0 66748 -1593.2043 -1593.2043 1.6667116e-05 3.8867941e-05 -4.1677862e-05 5.281127e-05 -1593.2043 0 Loop time of 0.901913 on 1 procs for 595 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1593.20426069 -1593.20429658 -1593.20429658 Force two-norm initial, final = 1.0542 9.03754e-08 Force max component initial, final = 0.748103 6.06429e-08 Final line search alpha, max atom move = 1 6.06429e-08 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77344 | 0.77344 | 0.77344 | 0.0 | 85.76 Neigh | 0.0055459 | 0.0055459 | 0.0055459 | 0.0 | 0.61 Comm | 0.031049 | 0.031049 | 0.031049 | 0.0 | 3.44 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.07 Other | | 0.09113 | | | 10.10 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 = 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 : 66748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66748 -1593.1893 -1593.1893 64.04731 -636.44353 658.57844 170.00702 -1593.1893 0 66800 -1593.1893 -1593.1893 -2.9639266 -4.8745022 -20.287081 16.269804 -1593.1893 0 66900 -1593.1893 -1593.1893 -0.22357332 0.33702454 -0.90759206 -0.10015245 -1593.1893 0 67000 -1593.1893 -1593.1893 -0.003913972 0.0023763531 -0.0008821345 -0.013236134 -1593.1893 0 67100 -1593.1893 -1593.1893 -2.4270781e-05 -6.0669542e-05 2.1978626e-06 -1.4340662e-05 -1593.1893 0 67200 -1593.1893 -1593.1893 -2.1036415e-08 -5.9197603e-08 2.9686619e-08 -3.359826e-08 -1593.1893 0 67205 -1593.1893 -1593.1893 4.1178321e-08 8.4377936e-08 4.4395935e-08 -5.2389092e-09 -1593.1893 0 Loop time of 0.716782 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1593.18929388 -1593.18934673 -1593.18934673 Force two-norm initial, final = 1.07131 1.67666e-10 Force max component initial, final = 0.756244 9.6896e-11 Final line search alpha, max atom move = 1 9.6896e-11 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56924 | 0.56924 | 0.56924 | 0.0 | 79.42 Neigh | 0.055873 | 0.055873 | 0.055873 | 0.0 | 7.80 Comm | 0.025736 | 0.025736 | 0.025736 | 0.0 | 3.59 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.06 Other | | 0.06537 | | | 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: 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 = 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 : 67205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67205 -1593.165 -1593.165 103.87859 -627.67556 663.88537 275.42596 -1593.165 0 67300 -1593.1651 -1593.1651 -2.3063168 -2.293853 -0.85853291 -3.7665645 -1593.1651 0 67400 -1593.1651 -1593.1651 0.096293354 0.19973696 -0.10960936 0.19875247 -1593.1651 0 67500 -1593.1651 -1593.1651 0.00088052667 0.00038733097 0.0064069357 -0.0041526867 -1593.1651 0 67600 -1593.1651 -1593.1651 -1.1887803e-05 -3.5153901e-05 5.1890508e-05 -5.2400016e-05 -1593.1651 0 67700 -1593.1651 -1593.1651 3.9581489e-07 1.2464681e-07 2.0940128e-07 8.5339658e-07 -1593.1651 0 67720 -1593.1651 -1593.1651 1.0924011e-08 2.4298179e-08 8.4886e-09 -1.4745454e-11 -1593.1651 0 Loop time of 0.85287 on 1 procs for 515 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1593.16502987 -1593.16511376 -1593.16511376 Force two-norm initial, final = 1.10005 4.84288e-11 Force max component initial, final = 0.762342 2.79032e-11 Final line search alpha, max atom move = 1 2.79032e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68705 | 0.68705 | 0.68705 | 0.0 | 80.56 Neigh | 0.052087 | 0.052087 | 0.052087 | 0.0 | 6.11 Comm | 0.030396 | 0.030396 | 0.030396 | 0.0 | 3.56 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.07 Other | | 0.08266 | | | 9.69 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 = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67720 -1593.1321 -1593.1321 141.2726 -617.77672 667.41908 374.17545 -1593.1321 0 67800 -1593.1322 -1593.1322 36.331397 36.638907 51.801137 20.554148 -1593.1322 0 67900 -1593.1322 -1593.1322 0.29877481 -0.41173595 0.92879992 0.37926044 -1593.1322 0 68000 -1593.1322 -1593.1322 -4.5852717e-05 -4.8160511e-05 -4.5495494e-05 -4.3902147e-05 -1593.1322 0 68100 -1593.1322 -1593.1322 -2.34275e-07 -2.8244155e-07 -2.032327e-07 -2.1715074e-07 -1593.1322 0 68176 -1593.1322 -1593.1322 -9.0904726e-09 -6.494294e-09 -1.9482274e-07 1.7404561e-07 -1593.1322 0 Loop time of 0.750473 on 1 procs for 456 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1593.13206965 -1593.13219574 -1593.13219574 Force two-norm initial, final = 1.13693 3.24903e-10 Force max component initial, final = 0.766407 2.23711e-10 Final line search alpha, max atom move = 1 2.23711e-10 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56865 | 0.56865 | 0.56865 | 0.0 | 75.77 Neigh | 0.088198 | 0.088198 | 0.088198 | 0.0 | 11.75 Comm | 0.027517 | 0.027517 | 0.027517 | 0.0 | 3.67 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.06 Other | | 0.06556 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 68176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68176 -1593.091 -1593.091 176.1045 -606.87398 669.20637 465.98113 -1593.091 0 68200 -1593.0912 -1593.0912 14.179057 13.215972 11.482568 17.838631 -1593.0912 0 68300 -1593.0912 -1593.0912 3.8378715 3.0011381 4.2588523 4.2536242 -1593.0912 0 68400 -1593.0912 -1593.0912 -0.038442837 -0.034876316 -0.042880832 -0.037571362 -1593.0912 0 68500 -1593.0912 -1593.0912 -0.0074681636 -0.0063731539 -0.0044795958 -0.011551741 -1593.0912 0 68600 -1593.0912 -1593.0912 -3.6669359e-05 3.2341181e-05 1.463531e-05 -0.00015698457 -1593.0912 0 68700 -1593.0912 -1593.0912 -4.4513161e-08 -5.4689006e-09 -4.8640116e-09 -1.2320657e-07 -1593.0912 0 68716 -1593.0912 -1593.0912 2.7716194e-09 -4.206519e-08 2.1313717e-08 2.9066331e-08 -1593.0912 0 Loop time of 0.872071 on 1 procs for 540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1593.09104091 -1593.0912175 -1593.0912175 Force two-norm initial, final = 1.17875 7.80457e-11 Force max component initial, final = 0.768469 4.83076e-11 Final line search alpha, max atom move = 1 4.83076e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69691 | 0.69691 | 0.69691 | 0.0 | 79.91 Neigh | 0.061052 | 0.061052 | 0.061052 | 0.0 | 7.00 Comm | 0.031337 | 0.031337 | 0.031337 | 0.0 | 3.59 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.06 Other | | 0.08208 | | | 9.41 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: 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 = 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 : 68716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68716 -1593.0426 -1593.0426 208.2865 -595.09171 669.29048 550.66074 -1593.0426 0 68800 -1593.0428 -1593.0428 -9.5322176 23.074439 6.0799579 -57.75105 -1593.0428 0 68900 -1593.0428 -1593.0428 -0.14409235 -0.48416468 -0.031023319 0.082910955 -1593.0428 0 69000 -1593.0428 -1593.0428 2.3584117e-06 0.0003304736 -5.6764849e-05 -0.00026663352 -1593.0428 0 69100 -1593.0428 -1593.0428 1.6114234e-07 -2.0583164e-06 -3.5661728e-06 6.1079162e-06 -1593.0428 0 69189 -1593.0428 -1593.0428 2.0341517e-08 8.2669507e-09 2.5743299e-08 2.70143e-08 -1593.0428 0 Loop time of 0.796802 on 1 procs for 473 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1593.04258882 -1593.04282147 -1593.04282147 Force two-norm initial, final = 1.22275 6.56571e-11 Force max component initial, final = 0.768578 3.10216e-11 Final line search alpha, max atom move = 1 3.10216e-11 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61588 | 0.61588 | 0.61588 | 0.0 | 77.29 Neigh | 0.07747 | 0.07747 | 0.07747 | 0.0 | 9.72 Comm | 0.029536 | 0.029536 | 0.029536 | 0.0 | 3.71 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.06 Other | | 0.07334 | | | 9.20 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 = 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 : 69189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69189 -1592.9874 -1592.9874 237.76574 -582.5497 667.72883 628.11807 -1592.9874 0 69200 -1592.9876 -1592.9876 -62.574672 -280.7832 308.20413 -215.14494 -1592.9876 0 69300 -1592.9877 -1592.9877 -10.138742 -13.087651 -11.713905 -5.6146696 -1592.9877 0 69400 -1592.9877 -1592.9877 0.18394468 0.18288144 0.19562704 0.17332557 -1592.9877 0 69500 -1592.9877 -1592.9877 -0.047316695 0.20111199 -0.07647106 -0.26659102 -1592.9877 0 69600 -1592.9877 -1592.9877 -0.00025858192 0.00032858489 -0.00086073289 -0.00024359777 -1592.9877 0 69700 -1592.9877 -1592.9877 -5.8613313e-08 1.8749982e-08 -8.5135427e-08 -1.0945449e-07 -1592.9877 0 69793 -1592.9877 -1592.9877 1.3834297e-08 -2.0626202e-09 2.5172042e-08 1.8393469e-08 -1592.9877 0 Loop time of 0.968844 on 1 procs for 604 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.9873675 -1592.98765928 -1592.98765928 Force two-norm initial, final = 1.26673 5.23984e-11 Force max component initial, final = 0.766798 2.89063e-11 Final line search alpha, max atom move = 1 2.89063e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76717 | 0.76717 | 0.76717 | 0.0 | 79.18 Neigh | 0.078009 | 0.078009 | 0.078009 | 0.0 | 8.05 Comm | 0.03454 | 0.03454 | 0.03454 | 0.0 | 3.57 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.06 Other | | 0.0884 | | | 9.12 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 = 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 : 69793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69793 -1592.926 -1592.926 264.52149 -569.36161 664.59063 698.33544 -1592.926 0 69800 -1592.9263 -1592.9263 -128.6485 -174.77023 -103.01741 -108.15786 -1592.9263 0 69900 -1592.9264 -1592.9264 2.3189901 0.19815186 7.0847808 -0.32596242 -1592.9264 0 70000 -1592.9264 -1592.9264 0.031318509 0.096616382 0.096041815 -0.09870267 -1592.9264 0 70066 -1592.9264 -1592.9264 0.0011989287 -0.00011864696 0.0025466443 0.0011687889 -1592.9264 0 Loop time of 0.509972 on 1 procs for 273 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 = -1592.9260323 -1592.92638403 -1592.92638403 Force two-norm initial, final = 1.30896 4.98261e-06 Force max component initial, final = 0.801963 2.92451e-06 Final line search alpha, max atom move = 1 2.92451e-06 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35108 | 0.35108 | 0.35108 | 0.0 | 68.84 Neigh | 0.09745 | 0.09745 | 0.09745 | 0.0 | 19.11 Comm | 0.019495 | 0.019495 | 0.019495 | 0.0 | 3.82 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.06 Other | | 0.04159 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 70066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70066 -1592.8592 -1592.8592 288.56318 -555.63393 659.95702 761.36644 -1592.8592 0 70100 -1592.8596 -1592.8596 -23.098997 -15.552042 -31.434646 -22.310303 -1592.8596 0 70200 -1592.8596 -1592.8596 -23.36391 -17.870013 -22.873691 -29.348026 -1592.8596 0 70300 -1592.8596 -1592.8596 0.29054873 -1.1974834 0.75512637 1.3140032 -1592.8596 0 70400 -1592.8596 -1592.8596 -0.0025171889 -0.0019860884 -0.0037969934 -0.0017684849 -1592.8596 0 70498 -1592.8596 -1592.8596 3.5293663e-08 1.0512206e-07 3.7058914e-08 -3.6299984e-08 -1592.8596 0 Loop time of 0.746603 on 1 procs for 432 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.85923289 -1592.85964342 -1592.85964342 Force two-norm initial, final = 1.34818 1.6012e-10 Force max component initial, final = 0.874368 1.20732e-10 Final line search alpha, max atom move = 1 1.20732e-10 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55838 | 0.55838 | 0.55838 | 0.0 | 74.79 Neigh | 0.094875 | 0.094875 | 0.094875 | 0.0 | 12.71 Comm | 0.027694 | 0.027694 | 0.027694 | 0.0 | 3.71 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.06 Other | | 0.0651 | | | 8.72 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: 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 = 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 : 70498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70498 -1592.7876 -1592.7876 309.92076 -541.46443 653.90582 817.32091 -1592.7876 0 70500 -1592.7877 -1592.7877 -9.9574051 122.4211 -15.975721 -136.3176 -1592.7877 0 70600 -1592.7881 -1592.7881 15.131499 -15.240566 20.328682 40.306381 -1592.7881 0 70700 -1592.7881 -1592.7881 0.81093384 0.16347502 2.216474 0.052852502 -1592.7881 0 70773 -1592.7881 -1592.7881 0.0064034811 0.07785131 -0.060384812 0.0017439459 -1592.7881 0 Loop time of 0.528415 on 1 procs for 275 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.78760734 -1592.78807391 -1592.78807391 Force two-norm initial, final = 1.38345 0.000120251 Force max component initial, final = 0.938651 8.94144e-05 Final line search alpha, max atom move = 1 8.94144e-05 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38391 | 0.38391 | 0.38391 | 0.0 | 72.65 Neigh | 0.076421 | 0.076421 | 0.076421 | 0.0 | 14.46 Comm | 0.020322 | 0.020322 | 0.020322 | 0.0 | 3.85 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.06 Other | | 0.04735 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 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 : 70773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70773 -1592.7118 -1592.7118 328.65971 -526.86555 646.47496 866.36971 -1592.7118 0 70800 -1592.7122 -1592.7122 -20.428669 -15.505309 -45.037061 -0.74363673 -1592.7122 0 70900 -1592.7123 -1592.7123 -7.0471678 4.0191617 -21.415257 -3.7454085 -1592.7123 0 71000 -1592.7123 -1592.7123 0.17696454 0.25001038 0.15408867 0.12679458 -1592.7123 0 71100 -1592.7123 -1592.7123 -0.00085535398 -0.0019407733 -0.0077003743 0.0070750856 -1592.7123 0 71200 -1592.7123 -1592.7123 2.6019308e-06 1.4094484e-06 -8.1805414e-07 7.2143982e-06 -1592.7123 0 71300 -1592.7123 -1592.7123 -4.8101356e-08 1.8264237e-08 -1.7576949e-07 1.3201188e-08 -1592.7123 0 71335 -1592.7123 -1592.7123 -5.401104e-08 -4.956359e-08 -5.3560527e-08 -5.8909003e-08 -1592.7123 0 Loop time of 0.935902 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.71177712 -1592.71229562 -1592.71229562 Force two-norm initial, final = 1.41409 1.33444e-10 Force max component initial, final = 0.995009 6.76552e-11 Final line search alpha, max atom move = 1 6.76552e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72003 | 0.72003 | 0.72003 | 0.0 | 76.93 Neigh | 0.097302 | 0.097302 | 0.097302 | 0.0 | 10.40 Comm | 0.034366 | 0.034366 | 0.034366 | 0.0 | 3.67 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.06 Other | | 0.08346 | | | 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: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 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 : 71335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71335 -1592.6324 -1592.6324 367.18087 -459.70419 649.1644 912.0824 -1592.6324 0 71400 -1592.6329 -1592.6329 0.94823984 -19.91601 36.557686 -13.796956 -1592.6329 0 71500 -1592.633 -1592.633 -1.0547758 1.87391 -13.452283 8.4140451 -1592.633 0 71600 -1592.633 -1592.633 -0.0013813858 -0.007075603 -0.0042008224 0.007132268 -1592.633 0 71700 -1592.633 -1592.633 -0.0001066425 -8.7071566e-05 -9.5025687e-05 -0.00013783026 -1592.633 0 71787 -1592.633 -1592.633 -2.9671024e-07 4.9137631e-07 1.0188512e-06 -2.4003582e-06 -1592.633 0 Loop time of 0.827923 on 1 procs for 452 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.63239239 -1592.63295986 -1592.63295986 Force two-norm initial, final = 1.42617 3.05802e-09 Force max component initial, final = 1.04754 2.75683e-09 Final line search alpha, max atom move = 1 2.75683e-09 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58991 | 0.58991 | 0.58991 | 0.0 | 71.25 Neigh | 0.13655 | 0.13655 | 0.13655 | 0.0 | 16.49 Comm | 0.031306 | 0.031306 | 0.031306 | 0.0 | 3.78 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.06 Other | | 0.06957 | | | 8.40 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: 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 = 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 : 71787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71787 -1592.55 -1592.55 358.35305 -497.52501 628.04483 944.53933 -1592.55 0 71800 -1592.5505 -1592.5505 -31.794392 15.596272 -21.419983 -89.559466 -1592.5505 0 71900 -1592.5506 -1592.5506 -9.428136 -12.422808 -13.421376 -2.4402247 -1592.5506 0 72000 -1592.5506 -1592.5506 0.16207846 0.22081091 0.19873049 0.066693994 -1592.5506 0 72100 -1592.5506 -1592.5506 0.0015645414 0.0013664679 0.0023114792 0.0010156772 -1592.5506 0 72200 -1592.5506 -1592.5506 3.0961143e-08 -3.6969665e-06 -2.6183186e-06 6.4081686e-06 -1592.5506 0 72300 -1592.5506 -1592.5506 -6.1161634e-08 -2.061503e-07 9.1173603e-08 -6.8508204e-08 -1592.5506 0 72314 -1592.5506 -1592.5506 -3.8338417e-08 -2.1149698e-08 -6.0358304e-08 -3.3507249e-08 -1592.5506 0 Loop time of 0.9059 on 1 procs for 527 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.55004283 -1592.55064894 -1592.55064894 Force two-norm initial, final = 1.46045 9.8547e-11 Force max component initial, final = 1.08485 6.9325e-11 Final line search alpha, max atom move = 1 6.9325e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69635 | 0.69635 | 0.69635 | 0.0 | 76.87 Neigh | 0.092836 | 0.092836 | 0.092836 | 0.0 | 10.25 Comm | 0.033291 | 0.033291 | 0.033291 | 0.0 | 3.67 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.06 Other | | 0.08271 | | | 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: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 86 Dangerous builds = 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 : 72314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72314 -1592.4653 -1592.4653 392.00394 -446.75349 618.51649 1004.2488 -1592.4653 0 72400 -1592.4659 -1592.4659 -0.73970872 -52.573957 26.575827 23.779004 -1592.4659 0 72500 -1592.4659 -1592.4659 -0.1575006 -0.013895773 -0.044171362 -0.41443467 -1592.4659 0 72600 -1592.4659 -1592.4659 -0.12378657 -0.027364915 -0.14656121 -0.19743359 -1592.4659 0 72700 -1592.4659 -1592.4659 -0.00074478046 0.0073688971 -0.01629725 0.0066940111 -1592.4659 0 72800 -1592.4659 -1592.4659 -8.0136562e-05 -0.00056672253 -8.4860289e-05 0.00041117313 -1592.4659 0 72900 -1592.4659 -1592.4659 -3.4785201e-07 -6.1025438e-07 -7.9268943e-07 3.5938777e-07 -1592.4659 0 73000 -1592.4659 -1592.4659 4.0182417e-07 2.5140184e-08 7.0615911e-07 4.7417321e-07 -1592.4659 0 73033 -1592.4659 -1592.4659 -4.241258e-08 -4.2232136e-08 1.1763118e-08 -9.6768722e-08 -1592.4659 0 Loop time of 1.22227 on 1 procs for 719 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.46529003 -1592.46594272 -1592.46594272 Force two-norm initial, final = 1.48848 1.51982e-10 Force max component initial, final = 1.15347 1.11147e-10 Final line search alpha, max atom move = 1 1.11147e-10 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94436 | 0.94436 | 0.94436 | 0.0 | 77.26 Neigh | 0.12168 | 0.12168 | 0.12168 | 0.0 | 9.95 Comm | 0.04434 | 0.04434 | 0.04434 | 0.0 | 3.63 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.07 Other | | 0.1109 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 73033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73033 -1592.3786 -1592.3786 378.59663 -467.28491 605.44067 997.63412 -1592.3786 0 73100 -1592.3793 -1592.3793 -48.879074 -83.734622 -25.085352 -37.817247 -1592.3793 0 73200 -1592.3793 -1592.3793 10.527249 14.27273 -1.6055232 18.914539 -1592.3793 0 73300 -1592.3793 -1592.3793 -0.16613393 -0.28334657 -0.31182941 0.096774189 -1592.3793 0 73400 -1592.3793 -1592.3793 0.10840235 0.085413063 0.097944772 0.14184923 -1592.3793 0 73500 -1592.3793 -1592.3793 7.7671559e-06 1.6091969e-05 3.4523673e-05 -2.7314174e-05 -1592.3793 0 73570 -1592.3793 -1592.3793 1.1761481e-07 5.3740508e-07 3.0554547e-07 -4.9010613e-07 -1592.3793 0 Loop time of 0.933393 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.37861872 -1592.37928692 -1592.37928692 Force two-norm initial, final = 1.48529 1.5308e-09 Force max component initial, final = 1.14591 6.17321e-10 Final line search alpha, max atom move = 1 6.17321e-10 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68584 | 0.68584 | 0.68584 | 0.0 | 73.48 Neigh | 0.13229 | 0.13229 | 0.13229 | 0.0 | 14.17 Comm | 0.034983 | 0.034983 | 0.034983 | 0.0 | 3.75 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.06 Other | | 0.07956 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 73570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73570 -1592.2905 -1592.2905 385.5491 -452.04938 592.86276 1015.8339 -1592.2905 0 73600 -1592.2911 -1592.2911 -33.062375 -34.323738 -39.701362 -25.162024 -1592.2911 0 73700 -1592.2912 -1592.2912 -1.8243213 -0.66240908 -2.5390485 -2.2715063 -1592.2912 0 73800 -1592.2912 -1592.2912 0.049023489 -0.23652951 -0.014362956 0.39796294 -1592.2912 0 73900 -1592.2912 -1592.2912 3.2830494e-05 -0.00019581398 -0.00012565263 0.00041995809 -1592.2912 0 74000 -1592.2912 -1592.2912 9.0090352e-08 1.6811872e-07 6.5688159e-08 3.6464179e-08 -1592.2912 0 74080 -1592.2912 -1592.2912 1.9092613e-08 5.5547385e-08 2.3792391e-08 -2.2061938e-08 -1592.2912 0 Loop time of 0.867329 on 1 procs for 510 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.29047332 -1592.29116257 -1592.29116257 Force two-norm initial, final = 1.4901 9.49419e-11 Force max component initial, final = 1.16686 6.38098e-11 Final line search alpha, max atom move = 1 6.38098e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65592 | 0.65592 | 0.65592 | 0.0 | 75.63 Neigh | 0.10204 | 0.10204 | 0.10204 | 0.0 | 11.76 Comm | 0.032159 | 0.032159 | 0.032159 | 0.0 | 3.71 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.06 Other | | 0.07655 | | | 8.83 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: 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 = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74080 -1592.2014 -1592.2014 412.84381 -414.43908 610.74722 1042.2233 -1592.2014 0 74100 -1592.202 -1592.202 10.375752 54.117532 -2.6865747 -20.303702 -1592.202 0 74200 -1592.2021 -1592.2021 -0.21251101 -3.7571153 -0.97985552 4.0994378 -1592.2021 0 74300 -1592.2021 -1592.2021 -0.0032429161 -0.015719838 0.056516531 -0.050525441 -1592.2021 0 74400 -1592.2021 -1592.2021 -1.4920865e-05 -1.8012612e-05 5.9262874e-05 -8.6012856e-05 -1592.2021 0 74469 -1592.2021 -1592.2021 7.3585235e-05 0.00010821385 5.2169036e-05 6.0372818e-05 -1592.2021 0 Loop time of 0.666821 on 1 procs for 389 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.20136602 -1592.20207903 -1592.20207903 Force two-norm initial, final = 1.51042 1.55664e-07 Force max component initial, final = 1.19721 1.24315e-07 Final line search alpha, max atom move = 1 1.24315e-07 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50037 | 0.50037 | 0.50037 | 0.0 | 75.04 Neigh | 0.082187 | 0.082187 | 0.082187 | 0.0 | 12.33 Comm | 0.024718 | 0.024718 | 0.024718 | 0.0 | 3.71 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.07 Other | | 0.05899 | | | 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: 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 = 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 : 74469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74469 -1592.1117 -1592.1117 393.33783 -421.64028 565.17867 1036.4751 -1592.1117 0 74500 -1592.1124 -1592.1124 -92.589164 -166.37939 -73.906759 -37.481345 -1592.1124 0 74600 -1592.1125 -1592.1125 -0.14332989 -2.0536826 0.56884821 1.0548447 -1592.1125 0 74700 -1592.1125 -1592.1125 0.021048313 0.016772918 0.13542592 -0.089053901 -1592.1125 0 74800 -1592.1125 -1592.1125 0.028939078 0.073990348 -0.028292314 0.041119201 -1592.1125 0 74900 -1592.1125 -1592.1125 -0.00088619025 -0.00080883403 -0.0011727799 -0.00067695686 -1592.1125 0 75000 -1592.1125 -1592.1125 3.7903811e-05 4.8638957e-05 3.5963507e-05 2.910897e-05 -1592.1125 0 75100 -1592.1125 -1592.1125 -2.6691812e-06 4.0046055e-06 -2.5641497e-06 -9.4479995e-06 -1592.1125 0 75124 -1592.1125 -1592.1125 4.7551122e-07 5.4713333e-07 4.9288231e-07 3.8651803e-07 -1592.1125 0 Loop time of 1.05835 on 1 procs for 655 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.1117475 -1592.11246701 -1592.11246701 Force two-norm initial, final = 1.48452 1.4721e-09 Force max component initial, final = 1.19065 6.28562e-10 Final line search alpha, max atom move = 1 6.28562e-10 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83517 | 0.83517 | 0.83517 | 0.0 | 78.91 Neigh | 0.086991 | 0.086991 | 0.086991 | 0.0 | 8.22 Comm | 0.037852 | 0.037852 | 0.037852 | 0.0 | 3.58 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.06 Other | | 0.0975 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 75124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75124 -1592.022 -1592.022 394.40924 -406.47177 550.30433 1039.3952 -1592.022 0 75200 -1592.0227 -1592.0227 -3.9361096 58.665295 -38.55699 -31.916634 -1592.0227 0 75300 -1592.0228 -1592.0228 1.3297041 -2.0611514 1.9677746 4.0824892 -1592.0228 0 75400 -1592.0228 -1592.0228 0.0082454288 -0.017964149 -0.103755 0.14645544 -1592.0228 0 75442 -1592.0228 -1592.0228 -0.005820389 -0.0023444785 -0.02095831 0.0058416215 -1592.0228 0 Loop time of 0.5937 on 1 procs for 318 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.02204315 -1592.02275607 -1592.02275607 Force two-norm initial, final = 1.47443 2.76503e-05 Force max component initial, final = 1.19405 2.40773e-05 Final line search alpha, max atom move = 1 2.40773e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40425 | 0.40425 | 0.40425 | 0.0 | 68.09 Neigh | 0.11939 | 0.11939 | 0.11939 | 0.0 | 20.11 Comm | 0.022966 | 0.022966 | 0.022966 | 0.0 | 3.87 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.05 Other | | 0.04672 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 118 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 : 75442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75442 -1591.9326 -1591.9326 416.38575 -379.32247 536.33925 1092.1405 -1591.9326 0 75500 -1591.9333 -1591.9333 -59.001002 -21.141877 -145.19691 -10.664216 -1591.9333 0 75600 -1591.9333 -1591.9333 3.0895608 2.9885575 1.0056736 5.2744512 -1591.9333 0 75700 -1591.9333 -1591.9333 -0.68980546 -0.17969406 -0.55797711 -1.3317452 -1591.9333 0 75748 -1591.9333 -1591.9333 0.11505708 0.14605492 0.25106031 -0.051944004 -1591.9333 0 Loop time of 0.583054 on 1 procs for 306 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 = -1591.93255331 -1591.93328125 -1591.93328125 Force two-norm initial, final = 1.50845 0.000676308 Force max component initial, final = 1.25469 0.000288434 Final line search alpha, max atom move = 1 0.000288434 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39258 | 0.39258 | 0.39258 | 0.0 | 67.33 Neigh | 0.12059 | 0.12059 | 0.12059 | 0.0 | 20.68 Comm | 0.023002 | 0.023002 | 0.023002 | 0.0 | 3.95 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.06 Other | | 0.04649 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59538 ave 59538 max 59538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59538 Ave neighs/atom = 513.259 Neighbor list builds = 118 Dangerous builds = 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 : 75748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75748 -1591.8437 -1591.8437 391.93415 -376.33012 519.55665 1032.5759 -1591.8437 0 75800 -1591.8444 -1591.8444 74.533998 162.57911 -32.02388 93.046761 -1591.8444 0 75900 -1591.8444 -1591.8444 25.317612 42.640331 -0.6106534 33.923158 -1591.8444 0 76000 -1591.8444 -1591.8444 -0.30933114 0.33893351 -0.33718255 -0.92974437 -1591.8444 0 76100 -1591.8444 -1591.8444 -0.025464988 -0.09484611 -0.025784001 0.044235146 -1591.8444 0 76106 -1591.8444 -1591.8444 -0.01302594 -0.037465837 0.017412381 -0.019024363 -1591.8444 0 Loop time of 0.637412 on 1 procs for 358 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.84371125 -1591.84440992 -1591.84440992 Force two-norm initial, final = 1.44175 0.000141745 Force max component initial, final = 1.18631 4.30464e-05 Final line search alpha, max atom move = 1 4.30464e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45297 | 0.45297 | 0.45297 | 0.0 | 71.06 Neigh | 0.10697 | 0.10697 | 0.10697 | 0.0 | 16.78 Comm | 0.024647 | 0.024647 | 0.024647 | 0.0 | 3.87 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.06 Other | | 0.05233 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 76106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76106 -1591.7557 -1591.7557 388.37854 -361.7709 503.24209 1023.6644 -1591.7557 0 76200 -1591.7564 -1591.7564 -2.4790893 27.550976 10.298861 -45.287104 -1591.7564 0 76300 -1591.7564 -1591.7564 -0.084790434 -0.20711176 -0.18024382 0.13298427 -1591.7564 0 76400 -1591.7564 -1591.7564 -3.3473703e-05 -5.5664885e-05 8.559669e-05 -0.00013035291 -1591.7564 0 76500 -1591.7564 -1591.7564 8.3581881e-07 -3.1491987e-07 1.5237706e-06 1.2986057e-06 -1591.7564 0 76534 -1591.7564 -1591.7564 -1.7251493e-08 -1.9222717e-08 -1.3275818e-08 -1.9255945e-08 -1591.7564 0 Loop time of 0.759478 on 1 procs for 428 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 = -1591.75573382 -1591.75641939 -1591.75641939 Force two-norm initial, final = 1.41987 4.80505e-11 Force max component initial, final = 1.17611 2.21234e-11 Final line search alpha, max atom move = 1 2.21234e-11 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55403 | 0.55403 | 0.55403 | 0.0 | 72.95 Neigh | 0.11163 | 0.11163 | 0.11163 | 0.0 | 14.70 Comm | 0.028329 | 0.028329 | 0.028329 | 0.0 | 3.73 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.06 Other | | 0.0649 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59538 ave 59538 max 59538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59538 Ave neighs/atom = 513.259 Neighbor list builds = 103 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 : 76534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76534 -1591.669 -1591.669 450.83181 -322.26836 501.80575 1172.958 -1591.669 0 76600 -1591.6697 -1591.6697 10.361055 106.08736 -76.388654 1.3844542 -1591.6697 0 76700 -1591.6697 -1591.6697 -2.4889656 0.12495497 -1.2369851 -6.3548668 -1591.6697 0 76800 -1591.6697 -1591.6697 -0.051213195 -0.12576188 -0.017783095 -0.01009461 -1591.6697 0 76900 -1591.6697 -1591.6697 -0.0021311774 0.085692946 -0.09327928 0.0011928014 -1591.6697 0 76996 -1591.6697 -1591.6697 8.1835555e-05 0.00019894898 0.00010776098 -6.1203295e-05 -1591.6697 0 Loop time of 0.8351 on 1 procs for 462 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.66897626 -1591.66970217 -1591.66970217 Force two-norm initial, final = 1.55238 2.9154e-07 Force max component initial, final = 1.34769 2.286e-07 Final line search alpha, max atom move = 1 2.286e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61615 | 0.61615 | 0.61615 | 0.0 | 73.78 Neigh | 0.11274 | 0.11274 | 0.11274 | 0.0 | 13.50 Comm | 0.031409 | 0.031409 | 0.031409 | 0.0 | 3.76 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.07 Other | | 0.07414 | | | 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: 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 = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76996 -1591.5839 -1591.5839 377.16961 -332.34431 469.63258 994.22056 -1591.5839 0 77000 -1591.584 -1591.584 -685.46475 -1239.9356 -951.54158 135.08295 -1591.584 0 77100 -1591.5845 -1591.5845 -0.35115658 -6.5844473 3.6744479 1.8565296 -1591.5845 0 77200 -1591.5845 -1591.5845 -0.45560655 0.057527738 -1.5764628 0.15211537 -1591.5845 0 77300 -1591.5845 -1591.5845 -0.22193143 0.01768616 -0.071047289 -0.61243317 -1591.5845 0 77400 -1591.5845 -1591.5845 0.016618761 -0.099816016 -0.030596097 0.1802684 -1591.5845 0 77500 -1591.5845 -1591.5845 -0.0040801198 -0.002467047 -0.0044893853 -0.0052839271 -1591.5845 0 77600 -1591.5845 -1591.5845 0.00037877381 0.00051293838 0.00027675869 0.00034662437 -1591.5845 0 77700 -1591.5845 -1591.5845 4.4661391e-07 -1.0199299e-05 2.0383681e-06 9.5007729e-06 -1591.5845 0 77703 -1591.5845 -1591.5845 2.0626022e-07 -7.1955594e-06 4.9306057e-06 2.8837343e-06 -1591.5845 0 Loop time of 1.20676 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.583877 -1591.58452087 -1591.58452087 Force two-norm initial, final = 1.36389 1.05965e-08 Force max component initial, final = 1.14237 8.26825e-09 Final line search alpha, max atom move = 1 8.26825e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92772 | 0.92772 | 0.92772 | 0.0 | 76.88 Neigh | 0.12304 | 0.12304 | 0.12304 | 0.0 | 10.20 Comm | 0.044767 | 0.044767 | 0.044767 | 0.0 | 3.71 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.07 Other | | 0.1102 | | | 9.14 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: 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 = 114 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77703 -1591.5004 -1591.5004 370.03187 -318.06433 452.62737 975.53256 -1591.5004 0 77800 -1591.501 -1591.501 -0.81387442 5.1805284 -8.6359547 1.0138031 -1591.501 0 77900 -1591.501 -1591.501 -0.098485006 0.072598465 -0.19751977 -0.17053371 -1591.501 0 78000 -1591.501 -1591.501 0.12810066 0.24701154 0.16002597 -0.022735539 -1591.501 0 78059 -1591.501 -1591.501 -0.0037848323 -0.0074420016 0.065702505 -0.069615 -1591.501 0 Loop time of 0.65284 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.50041875 -1591.50103717 -1591.50103717 Force two-norm initial, final = 1.33195 0.000110894 Force max component initial, final = 1.12094 7.99907e-05 Final line search alpha, max atom move = 1 7.99907e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46425 | 0.46425 | 0.46425 | 0.0 | 71.11 Neigh | 0.10823 | 0.10823 | 0.10823 | 0.0 | 16.58 Comm | 0.024862 | 0.024862 | 0.024862 | 0.0 | 3.81 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.05 Other | | 0.05509 | | | 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: 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 = 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 : 78059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78059 -1591.4189 -1591.4189 384.19894 -295.47245 480.43375 967.63553 -1591.4189 0 78100 -1591.4195 -1591.4195 3.6683442 -12.016438 -1.3990342 24.420505 -1591.4195 0 78200 -1591.4195 -1591.4195 -8.2822184 -9.7279454 -14.830402 -0.28830778 -1591.4195 0 78300 -1591.4195 -1591.4195 -0.0086941508 -0.0040304699 0.018174854 -0.040226837 -1591.4195 0 78400 -1591.4195 -1591.4195 -0.0058437284 -0.02109213 -0.012619412 0.016180356 -1591.4195 0 78500 -1591.4195 -1591.4195 -1.7453659e-06 -2.0656487e-06 -1.4718792e-06 -1.6985699e-06 -1591.4195 0 78567 -1591.4195 -1591.4195 -9.4816363e-08 -8.6244932e-08 -1.902168e-07 -7.9873521e-09 -1591.4195 0 Loop time of 0.872787 on 1 procs for 508 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.41892741 -1591.41952673 -1591.41952673 Force two-norm initial, final = 1.32873 2.81257e-10 Force max component initial, final = 1.1119 2.18582e-10 Final line search alpha, max atom move = 1 2.18582e-10 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66038 | 0.66038 | 0.66038 | 0.0 | 75.66 Neigh | 0.10179 | 0.10179 | 0.10179 | 0.0 | 11.66 Comm | 0.031928 | 0.031928 | 0.031928 | 0.0 | 3.66 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.06 Other | | 0.07802 | | | 8.94 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: 59514 ave 59514 max 59514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59514 Ave neighs/atom = 513.052 Neighbor list builds = 94 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78567 -1591.3396 -1591.3396 352.59077 -289.92355 417.74628 929.94957 -1591.3396 0 78600 -1591.3401 -1591.3401 10.006556 2.1599536 19.343866 8.5158493 -1591.3401 0 78700 -1591.3402 -1591.3402 -37.036777 -55.164312 -45.952693 -9.9933263 -1591.3402 0 78800 -1591.3402 -1591.3402 0.33078958 0.31292213 0.47858406 0.20086256 -1591.3402 0 78900 -1591.3402 -1591.3402 0.0033854407 0.0032179891 0.0036261579 0.0033121752 -1591.3402 0 79000 -1591.3402 -1591.3402 -5.9682947e-07 -8.0672574e-07 -3.7072075e-07 -6.1304192e-07 -1591.3402 0 79100 -1591.3402 -1591.3402 9.3732457e-09 2.4289464e-07 -2.6739143e-07 5.2616529e-08 -1591.3402 0 79117 -1591.3402 -1591.3402 -1.398456e-08 -4.7634586e-08 1.6815185e-08 -1.1134279e-08 -1591.3402 0 Loop time of 0.910377 on 1 procs for 550 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.3395941 -1591.34015378 -1591.34015378 Force two-norm initial, final = 1.25942 1.06683e-10 Force max component initial, final = 1.06864 5.47413e-11 Final line search alpha, max atom move = 1 5.47413e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7096 | 0.7096 | 0.7096 | 0.0 | 77.95 Neigh | 0.08518 | 0.08518 | 0.08518 | 0.0 | 9.36 Comm | 0.032744 | 0.032744 | 0.032744 | 0.0 | 3.60 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.06 Other | | 0.08217 | | | 9.03 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: 59514 ave 59514 max 59514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59514 Ave neighs/atom = 513.052 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79117 -1591.2626 -1591.2626 342.56797 -276.13329 400.19091 903.64629 -1591.2626 0 79200 -1591.2631 -1591.2631 3.8792893 2.5668813 5.1568759 3.9141107 -1591.2631 0 79300 -1591.2631 -1591.2631 -0.84169667 3.0327803 -3.4817174 -2.0761529 -1591.2631 0 79400 -1591.2631 -1591.2631 0.20080154 0.15132281 0.22406958 0.22701223 -1591.2631 0 79444 -1591.2631 -1591.2631 0.11673331 0.12415994 0.014773743 0.21126625 -1591.2631 0 Loop time of 0.596532 on 1 procs for 327 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.26257557 -1591.26310303 -1591.26310303 Force two-norm initial, final = 1.21957 0.00035589 Force max component initial, final = 1.03845 0.00024278 Final line search alpha, max atom move = 1 0.00024278 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42916 | 0.42916 | 0.42916 | 0.0 | 71.94 Neigh | 0.093258 | 0.093258 | 0.093258 | 0.0 | 15.63 Comm | 0.022721 | 0.022721 | 0.022721 | 0.0 | 3.81 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.06 Other | | 0.05099 | | | 8.55 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: 59514 ave 59514 max 59514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59514 Ave neighs/atom = 513.052 Neighbor list builds = 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 : 79444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79444 -1591.1881 -1591.1881 354.25084 -257.04489 413.83101 905.96641 -1591.1881 0 79500 -1591.1886 -1591.1886 14.929862 -13.096973 80.060908 -22.174348 -1591.1886 0 79600 -1591.1886 -1591.1886 -7.8859475 -7.1867548 -0.15755574 -16.313532 -1591.1886 0 79700 -1591.1886 -1591.1886 0.0028393107 0.0018343529 -0.0043844019 0.011067981 -1591.1886 0 79709 -1591.1886 -1591.1886 -0.045953337 -0.020647735 0.049312545 -0.16652482 -1591.1886 0 Loop time of 0.524972 on 1 procs for 265 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.18806726 -1591.18857283 -1591.18857283 Force two-norm initial, final = 1.2203 0.000201618 Force max component initial, final = 1.04115 0.000191371 Final line search alpha, max atom move = 1 0.000191371 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35383 | 0.35383 | 0.35383 | 0.0 | 67.40 Neigh | 0.10766 | 0.10766 | 0.10766 | 0.0 | 20.51 Comm | 0.020458 | 0.020458 | 0.020458 | 0.0 | 3.90 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.06 Other | | 0.04267 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59514 ave 59514 max 59514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59514 Ave neighs/atom = 513.052 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79709 -1591.1163 -1591.1163 320.0278 -248.97325 364.62327 844.4334 -1591.1163 0 79800 -1591.1167 -1591.1167 -3.82506 -44.037223 -4.3755993 36.937642 -1591.1167 0 79900 -1591.1167 -1591.1167 2.7886718 3.3861363 4.7464246 0.23345455 -1591.1167 0 80000 -1591.1167 -1591.1167 0.046305186 0.20452163 -0.13650237 0.070896294 -1591.1167 0 80100 -1591.1167 -1591.1167 -0.00046328862 -0.00044510226 -0.00053818665 -0.00040657696 -1591.1167 0 80200 -1591.1167 -1591.1167 1.5578066e-06 1.153198e-06 1.6902706e-06 1.8299511e-06 -1591.1167 0 80265 -1591.1167 -1591.1167 -1.1861055e-08 -3.8949878e-08 2.9226686e-08 -2.5859975e-08 -1591.1167 0 Loop time of 0.952476 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.11625213 -1591.11671146 -1591.11671146 Force two-norm initial, final = 1.13291 8.35561e-11 Force max component initial, final = 0.970464 4.4765e-11 Final line search alpha, max atom move = 1 4.4765e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71687 | 0.71687 | 0.71687 | 0.0 | 75.26 Neigh | 0.11492 | 0.11492 | 0.11492 | 0.0 | 12.07 Comm | 0.035191 | 0.035191 | 0.035191 | 0.0 | 3.69 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.06 Other | | 0.08479 | | | 8.90 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: 59514 ave 59514 max 59514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59514 Ave neighs/atom = 513.052 Neighbor list builds = 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 : 80265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80265 -1591.0472 -1591.0472 307.84953 -235.63935 346.73731 812.45062 -1591.0472 0 80300 -1591.0476 -1591.0476 44.08441 36.602376 61.239194 34.411659 -1591.0476 0 80400 -1591.0476 -1591.0476 -0.84161758 0.59602062 -1.772332 -1.3485413 -1591.0476 0 80500 -1591.0476 -1591.0476 0.24592395 0.27046491 0.46356582 0.0037411094 -1591.0476 0 80600 -1591.0476 -1591.0476 -0.42952966 -0.34023341 -0.18579234 -0.76256322 -1591.0476 0 80700 -1591.0476 -1591.0476 0.012313844 -0.0005172848 0.015397397 0.022061421 -1591.0476 0 80800 -1591.0476 -1591.0476 -0.00018832613 -0.00013535537 -0.00024263396 -0.00018698907 -1591.0476 0 80900 -1591.0476 -1591.0476 3.3479824e-06 4.1824101e-07 3.5562894e-06 6.0694167e-06 -1591.0476 0 81000 -1591.0476 -1591.0476 -1.8307715e-08 -4.3626773e-08 -1.0328729e-08 -9.6764272e-10 -1591.0476 0 81100 -1591.0476 -1591.0476 7.5720602e-09 -2.3184168e-08 5.0898774e-08 -4.9984252e-09 -1591.0476 0 81149 -1591.0476 -1591.0476 8.1216137e-09 1.060452e-08 9.9589967e-09 3.8013241e-09 -1591.0476 0 Loop time of 1.44619 on 1 procs for 884 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.0472155 -1591.04763992 -1591.04763992 Force two-norm initial, final = 1.0871 2.56228e-11 Force max component initial, final = 0.933736 1.21881e-11 Final line search alpha, max atom move = 1 1.21881e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1513 | 1.1513 | 1.1513 | 0.0 | 79.61 Neigh | 0.10676 | 0.10676 | 0.10676 | 0.0 | 7.38 Comm | 0.051722 | 0.051722 | 0.051722 | 0.0 | 3.58 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.06 Other | | 0.1353 | | | 9.36 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: 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 = 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 : 81149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81149 -1590.9812 -1590.9812 272.4848 -259.20955 328.84923 747.81472 -1590.9812 0 81200 -1590.9815 -1590.9815 5.846487 13.757899 0.913557 2.8680053 -1590.9815 0 81300 -1590.9815 -1590.9815 -17.500745 -9.7998861 -30.56557 -12.136777 -1590.9815 0 81400 -1590.9815 -1590.9815 0.091818388 0.068637813 0.15357657 0.053240784 -1590.9815 0 81500 -1590.9815 -1590.9815 0.00085763704 0.0018285945 0.0016357026 -0.000891386 -1590.9815 0 81600 -1590.9815 -1590.9815 -5.1320217e-08 -8.3450513e-09 -3.6213961e-07 2.1652401e-07 -1590.9815 0 81624 -1590.9815 -1590.9815 1.3891518e-07 2.1754598e-07 1.0354525e-07 9.5654323e-08 -1590.9815 0 Loop time of 0.856165 on 1 procs for 475 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.9811628 -1590.98154203 -1590.98154203 Force two-norm initial, final = 1.02037 2.99809e-10 Force max component initial, final = 0.859476 2.50039e-10 Final line search alpha, max atom move = 1 2.50039e-10 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62248 | 0.62248 | 0.62248 | 0.0 | 72.71 Neigh | 0.12676 | 0.12676 | 0.12676 | 0.0 | 14.81 Comm | 0.032474 | 0.032474 | 0.032474 | 0.0 | 3.79 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.06 Other | | 0.07382 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 81624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81624 -1590.9181 -1590.9181 281.52306 -209.67971 310.9816 743.2673 -1590.9181 0 81700 -1590.9185 -1590.9185 11.288759 -14.330679 13.999419 34.197537 -1590.9185 0 81800 -1590.9185 -1590.9185 0.5713249 0.69767036 1.6668371 -0.65053279 -1590.9185 0 81900 -1590.9185 -1590.9185 -0.0017774757 0.0016143166 -0.010582705 0.0036359615 -1590.9185 0 82000 -1590.9185 -1590.9185 -0.000185558 -4.5422306e-05 -1.0611492e-06 -0.00051019055 -1590.9185 0 82051 -1590.9185 -1590.9185 1.6115033e-07 1.738825e-07 8.0288116e-07 -4.9331268e-07 -1590.9185 0 Loop time of 0.743475 on 1 procs for 427 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.9181446 -1590.918499 -1590.918499 Force two-norm initial, final = 0.990213 1.15671e-09 Force max component initial, final = 0.854272 9.22809e-10 Final line search alpha, max atom move = 1 9.22809e-10 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56495 | 0.56495 | 0.56495 | 0.0 | 75.99 Neigh | 0.08339 | 0.08339 | 0.08339 | 0.0 | 11.22 Comm | 0.027454 | 0.027454 | 0.027454 | 0.0 | 3.69 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.06 Other | | 0.06717 | | | 9.03 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: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 84 Dangerous builds = 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 : 82051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82051 -1590.8583 -1590.8583 256.37805 -223.66089 293.03688 699.75816 -1590.8583 0 82100 -1590.8586 -1590.8586 1.8490353 -7.2481761 2.0982151 10.697067 -1590.8586 0 82200 -1590.8586 -1590.8586 -0.56857635 -0.90169861 0.15994814 -0.96397857 -1590.8586 0 82300 -1590.8586 -1590.8586 0.27913447 -0.15486541 0.2882824 0.70398642 -1590.8586 0 82400 -1590.8586 -1590.8586 -0.056888026 -0.064016732 -0.11709645 0.010449105 -1590.8586 0 82500 -1590.8586 -1590.8586 -0.0001285903 -0.00061170097 0.00024127657 -1.5346498e-05 -1590.8586 0 82600 -1590.8586 -1590.8586 4.7382309e-07 9.2294967e-07 -1.4564416e-07 6.4416375e-07 -1590.8586 0 82620 -1590.8586 -1590.8586 9.3859618e-08 1.8821357e-07 3.6492708e-08 5.687257e-08 -1590.8586 0 Loop time of 0.949538 on 1 procs for 569 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.85830433 -1590.85862144 -1590.85862144 Force two-norm initial, final = 0.940581 2.51265e-10 Force max component initial, final = 0.804287 2.16336e-10 Final line search alpha, max atom move = 1 2.16336e-10 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74853 | 0.74853 | 0.74853 | 0.0 | 78.83 Neigh | 0.077388 | 0.077388 | 0.077388 | 0.0 | 8.15 Comm | 0.03408 | 0.03408 | 0.03408 | 0.0 | 3.59 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.07 Other | | 0.08878 | | | 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: 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 = 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 : 82620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82620 -1590.8017 -1590.8017 298.04026 -121.24015 285.12413 730.23678 -1590.8017 0 82700 -1590.802 -1590.802 -5.2410811 -2.8963605 -5.9265382 -6.9003445 -1590.802 0 82800 -1590.802 -1590.802 -0.19588634 0.0051812047 -0.21888065 -0.37395959 -1590.802 0 82900 -1590.802 -1590.802 -0.0024787554 -0.011926448 0.015576144 -0.011085962 -1590.802 0 83000 -1590.802 -1590.802 -0.0047781701 -0.0022019493 -0.011387023 -0.00074553842 -1590.802 0 83100 -1590.802 -1590.802 9.0159031e-07 1.0989895e-06 9.3587423e-07 6.6990715e-07 -1590.802 0 83132 -1590.802 -1590.802 -1.0649751e-06 -1.3204849e-06 -1.5297837e-07 -1.7214619e-06 -1590.802 0 Loop time of 0.811318 on 1 procs for 512 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.80172145 -1590.80202652 -1590.80202652 Force two-norm initial, final = 0.940508 2.51962e-09 Force max component initial, final = 0.839339 1.97865e-09 Final line search alpha, max atom move = 1 1.97865e-09 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65068 | 0.65068 | 0.65068 | 0.0 | 80.20 Neigh | 0.055792 | 0.055792 | 0.055792 | 0.0 | 6.88 Comm | 0.028811 | 0.028811 | 0.028811 | 0.0 | 3.55 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.07 Other | | 0.07533 | | | 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: 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 = 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 : 83132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83132 -1590.7486 -1590.7486 238.14564 -171.83617 256.97423 629.29884 -1590.7486 0 83200 -1590.7489 -1590.7489 -21.218914 -12.488968 -31.62219 -19.545585 -1590.7489 0 83300 -1590.7489 -1590.7489 -1.4388975 -1.695354 2.7758972 -5.3972356 -1590.7489 0 83400 -1590.7489 -1590.7489 -0.18972636 0.21470441 0.09204186 -0.87592536 -1590.7489 0 83500 -1590.7489 -1590.7489 0.00018272375 -4.4599201e-05 0.0012714669 -0.00067869644 -1590.7489 0 83600 -1590.7489 -1590.7489 6.2069376e-07 -1.7646994e-05 1.5273654e-05 4.2354214e-06 -1590.7489 0 83615 -1590.7489 -1590.7489 -5.9354348e-08 1.2342777e-07 -1.4032698e-07 -1.6116384e-07 -1590.7489 0 Loop time of 0.833834 on 1 procs for 483 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.74863688 -1590.7488905 -1590.7488905 Force two-norm initial, final = 0.834183 1.22058e-09 Force max component initial, final = 0.723341 2.4636e-10 Final line search alpha, max atom move = 1 2.4636e-10 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63942 | 0.63942 | 0.63942 | 0.0 | 76.68 Neigh | 0.087515 | 0.087515 | 0.087515 | 0.0 | 10.50 Comm | 0.030406 | 0.030406 | 0.030406 | 0.0 | 3.65 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.06 Other | | 0.07584 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83615 -1590.6989 -1590.6989 223.06065 -159.33601 239.04214 589.47583 -1590.6989 0 83700 -1590.6991 -1590.6991 5.3994554 8.0524915 7.7844323 0.36144227 -1590.6991 0 83800 -1590.6991 -1590.6991 -0.010677496 -0.0053042646 0.029045125 -0.055773347 -1590.6991 0 83900 -1590.6991 -1590.6991 0.0011238775 0.0020473795 0.00074605299 0.00057819992 -1590.6991 0 84000 -1590.6991 -1590.6991 1.7159677e-08 1.7705699e-06 -2.1729331e-06 4.5384221e-07 -1590.6991 0 84100 -1590.6991 -1590.6991 1.412747e-08 -9.0550351e-09 1.8461488e-08 3.2975957e-08 -1590.6991 0 84175 -1590.6991 -1590.6991 -2.5944986e-08 -1.282615e-08 -1.5569274e-08 -4.9439533e-08 -1590.6991 0 Loop time of 0.944686 on 1 procs for 560 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.69891346 -1590.69913582 -1590.69913582 Force two-norm initial, final = 0.780256 6.52252e-11 Force max component initial, final = 0.677582 5.68288e-11 Final line search alpha, max atom move = 1 5.68288e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72352 | 0.72352 | 0.72352 | 0.0 | 76.59 Neigh | 0.10116 | 0.10116 | 0.10116 | 0.0 | 10.71 Comm | 0.034228 | 0.034228 | 0.034228 | 0.0 | 3.62 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.06 Other | | 0.08505 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84175 -1590.6527 -1590.6527 185.20235 -209.46783 219.87073 545.20415 -1590.6527 0 84200 -1590.6528 -1590.6528 41.145579 70.178797 73.391438 -20.1335 -1590.6528 0 84300 -1590.6528 -1590.6528 4.948796 0.28156565 3.4333315 11.131491 -1590.6528 0 84400 -1590.6528 -1590.6528 0.10403279 0.062256023 -0.037494846 0.2873372 -1590.6528 0 84500 -1590.6528 -1590.6528 0.013243399 -0.0099694981 0.0050023148 0.04469738 -1590.6528 0 84600 -1590.6528 -1590.6528 -1.6656432e-07 1.4288917e-05 1.1477844e-05 -2.6266454e-05 -1590.6528 0 84615 -1590.6528 -1590.6528 8.1694191e-07 2.4305488e-06 -1.3827414e-06 1.4030183e-06 -1590.6528 0 Loop time of 0.793955 on 1 procs for 440 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.65265587 -1590.65284657 -1590.65284657 Force two-norm initial, final = 0.74117 1.06594e-08 Force max component initial, final = 0.626707 2.79397e-09 Final line search alpha, max atom move = 1 2.79397e-09 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59723 | 0.59723 | 0.59723 | 0.0 | 75.22 Neigh | 0.094706 | 0.094706 | 0.094706 | 0.0 | 11.93 Comm | 0.029451 | 0.029451 | 0.029451 | 0.0 | 3.71 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.06 Other | | 0.07196 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 84 Dangerous builds = 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 : 84615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84615 -1590.61 -1590.61 191.76024 -135.22992 203.23163 507.279 -1590.61 0 84700 -1590.6102 -1590.6102 -13.764105 19.129026 -28.308074 -32.113266 -1590.6102 0 84800 -1590.6102 -1590.6102 -0.27625151 0.33685247 -0.48558001 -0.68002699 -1590.6102 0 84900 -1590.6102 -1590.6102 -0.020267018 -0.27569249 0.050378081 0.16451336 -1590.6102 0 85000 -1590.6102 -1590.6102 0.024651922 0.19957541 -0.057298991 -0.068320658 -1590.6102 0 85100 -1590.6102 -1590.6102 0.00028685137 0.0015428486 -0.00070701606 2.472159e-05 -1590.6102 0 85200 -1590.6102 -1590.6102 -1.5550027e-07 1.8829885e-07 -1.0354651e-06 3.8066541e-07 -1590.6102 0 85226 -1590.6102 -1590.6102 -6.2077047e-07 -1.1600361e-07 -8.284331e-07 -9.1787469e-07 -1590.6102 0 Loop time of 0.987118 on 1 procs for 611 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.60999492 -1590.61016277 -1590.61016277 Force two-norm initial, final = 0.66992 1.43618e-09 Force max component initial, final = 0.583123 1.05511e-09 Final line search alpha, max atom move = 1 1.05511e-09 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7754 | 0.7754 | 0.7754 | 0.0 | 78.55 Neigh | 0.08634 | 0.08634 | 0.08634 | 0.0 | 8.75 Comm | 0.035408 | 0.035408 | 0.035408 | 0.0 | 3.59 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.07 Other | | 0.08917 | | | 9.03 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: 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 = 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 : 85226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85226 -1590.571 -1590.571 175.61348 -123.36662 185.2887 464.91838 -1590.571 0 85300 -1590.5711 -1590.5711 -17.065062 -24.800578 4.5516925 -30.946299 -1590.5711 0 85400 -1590.5711 -1590.5711 2.1290672 2.4737317 2.7697253 1.1437446 -1590.5711 0 85500 -1590.5711 -1590.5711 -0.30136149 -0.041128108 -0.55574907 -0.30720731 -1590.5711 0 85546 -1590.5711 -1590.5711 -0.27892211 -0.15430564 0.058616106 -0.7410768 -1590.5711 0 Loop time of 0.55622 on 1 procs for 320 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.57100141 -1590.57113953 -1590.57113953 Force two-norm initial, final = 0.613435 0.000934399 Force max component initial, final = 0.53444 0.000851891 Final line search alpha, max atom move = 1 0.000851891 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40256 | 0.40256 | 0.40256 | 0.0 | 72.37 Neigh | 0.085851 | 0.085851 | 0.085851 | 0.0 | 15.43 Comm | 0.020956 | 0.020956 | 0.020956 | 0.0 | 3.77 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.06 Other | | 0.04647 | | | 8.35 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: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 84 Dangerous builds = 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 : 85546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85546 -1590.5356 -1590.5356 159.1633 -111.42566 167.51142 421.40414 -1590.5356 0 85600 -1590.5357 -1590.5357 -5.6634796 3.743746 -8.6443366 -12.089848 -1590.5357 0 85700 -1590.5357 -1590.5357 -1.419782 -2.9331633 -0.58054712 -0.74563556 -1590.5357 0 85800 -1590.5357 -1590.5357 -0.31984419 -0.063266508 -0.18815653 -0.70810952 -1590.5357 0 85900 -1590.5357 -1590.5357 -0.021599068 -0.022505451 -0.023346191 -0.018945561 -1590.5357 0 86000 -1590.5357 -1590.5357 -0.011899132 0.063132413 -0.07217971 -0.026650098 -1590.5357 0 86092 -1590.5357 -1590.5357 -0.0016343703 -0.00031726406 -0.01424589 0.0096600431 -1590.5357 0 Loop time of 0.913221 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.53560297 -1590.53571689 -1590.53571689 Force two-norm initial, final = 0.555793 2.66529e-05 Force max component initial, final = 0.484427 1.63766e-05 Final line search alpha, max atom move = 1 1.63766e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72627 | 0.72627 | 0.72627 | 0.0 | 79.53 Neigh | 0.065466 | 0.065466 | 0.065466 | 0.0 | 7.17 Comm | 0.033108 | 0.033108 | 0.033108 | 0.0 | 3.63 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.06 Other | | 0.08766 | | | 9.60 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: 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 = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86092 -1590.5038 -1590.5038 143.07378 -99.257184 149.63168 378.84683 -1590.5038 0 86100 -1590.5039 -1590.5039 -22.76608 -10.678559 -44.075571 -13.54411 -1590.5039 0 86200 -1590.5039 -1590.5039 -1.8362543 -0.71892005 -4.4621153 -0.32772759 -1590.5039 0 86300 -1590.5039 -1590.5039 0.24682181 0.19603475 0.53239956 0.012031115 -1590.5039 0 86400 -1590.5039 -1590.5039 -0.00090535484 -0.00066205685 -0.0023210782 0.00026707055 -1590.5039 0 86500 -1590.5039 -1590.5039 -4.60834e-06 -4.0847593e-05 1.9544116e-05 7.478457e-06 -1590.5039 0 86521 -1590.5039 -1590.5039 1.8727562e-07 5.1902306e-07 -2.5129479e-07 2.9409861e-07 -1590.5039 0 Loop time of 0.713562 on 1 procs for 429 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.50384232 -1590.50393398 -1590.50393398 Force two-norm initial, final = 0.498976 7.4732e-10 Force max component initial, final = 0.435512 5.96665e-10 Final line search alpha, max atom move = 1 5.96665e-10 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54761 | 0.54761 | 0.54761 | 0.0 | 76.74 Neigh | 0.074858 | 0.074858 | 0.074858 | 0.0 | 10.49 Comm | 0.026527 | 0.026527 | 0.026527 | 0.0 | 3.72 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.06 Other | | 0.06401 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 86521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86521 -1590.4758 -1590.4758 126.54072 -87.316275 131.86977 335.06865 -1590.4758 0 86600 -1590.4758 -1590.4758 -3.4015785 -2.674678 -0.86350202 -6.6665555 -1590.4758 0 86700 -1590.4758 -1590.4758 0.045616276 -0.16071445 0.28058904 0.016974232 -1590.4758 0 86800 -1590.4758 -1590.4758 -0.029044491 -0.010786629 -0.076835576 0.00048873193 -1590.4758 0 86900 -1590.4758 -1590.4758 0.0019054735 0.0018059753 0.0018130847 0.0020973604 -1590.4758 0 87000 -1590.4758 -1590.4758 -1.8112661e-07 -2.1874947e-07 -3.5539533e-07 3.0764954e-08 -1590.4758 0 87055 -1590.4758 -1590.4758 -2.0744529e-07 4.5359236e-08 -1.8012591e-08 -6.4968252e-07 -1590.4758 0 Loop time of 0.843301 on 1 procs for 534 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.47575292 -1590.47582459 -1590.47582459 Force two-norm initial, final = 0.440999 7.50965e-10 Force max component initial, final = 0.385191 7.46866e-10 Final line search alpha, max atom move = 1 7.46866e-10 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6799 | 0.6799 | 0.6799 | 0.0 | 80.62 Neigh | 0.054043 | 0.054043 | 0.054043 | 0.0 | 6.41 Comm | 0.029932 | 0.029932 | 0.029932 | 0.0 | 3.55 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.07 Other | | 0.07877 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87055 -1590.4514 -1590.4514 109.86296 -75.441737 114.12383 290.90679 -1590.4514 0 87100 -1590.4514 -1590.4514 2.2210248 1.9853864 3.5104319 1.1672562 -1590.4514 0 87200 -1590.4514 -1590.4514 1.5559518 1.0624321 2.3654587 1.2399646 -1590.4514 0 87300 -1590.4514 -1590.4514 0.06578667 0.29228357 -0.28550649 0.19058293 -1590.4514 0 87398 -1590.4514 -1590.4514 0.037533049 0.042071126 -0.0011301178 0.071658139 -1590.4514 0 Loop time of 0.563396 on 1 procs for 343 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 = -1590.45136363 -1590.45141764 -1590.45141764 Force two-norm initial, final = 0.382631 0.000123057 Force max component initial, final = 0.334427 8.23782e-05 Final line search alpha, max atom move = 1 8.23782e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43996 | 0.43996 | 0.43996 | 0.0 | 78.09 Neigh | 0.050815 | 0.050815 | 0.050815 | 0.0 | 9.02 Comm | 0.020553 | 0.020553 | 0.020553 | 0.0 | 3.65 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.06 Other | | 0.05164 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87398 -1590.4307 -1590.4307 137.90189 -60.572971 118.95642 355.32221 -1590.4307 0 87400 -1590.4307 -1590.4307 -9.2070569 16.75098 4.9706579 -49.342809 -1590.4307 0 87500 -1590.4308 -1590.4308 -20.59191 -15.886087 -27.804194 -18.085448 -1590.4308 0 87600 -1590.4308 -1590.4308 0.055130688 0.07220413 0.25908231 -0.16589437 -1590.4308 0 87700 -1590.4308 -1590.4308 0.019907991 0.020007905 0.010416605 0.029299465 -1590.4308 0 87800 -1590.4308 -1590.4308 -4.8625435e-05 -0.0013775826 5.7837577e-05 0.0011738687 -1590.4308 0 87900 -1590.4308 -1590.4308 -0.0014558954 -5.4157683e-05 -0.00012523901 -0.0041882895 -1590.4308 0 87986 -1590.4308 -1590.4308 -6.325809e-05 0.00013226048 -0.0011394687 0.00081743395 -1590.4308 0 Loop time of 0.966202 on 1 procs for 588 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.43071368 -1590.43076352 -1590.43076352 Force two-norm initial, final = 0.444412 1.77051e-06 Force max component initial, final = 0.408484 1.30997e-06 Final line search alpha, max atom move = 1 1.30997e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77679 | 0.77679 | 0.77679 | 0.0 | 80.40 Neigh | 0.060123 | 0.060123 | 0.060123 | 0.0 | 6.22 Comm | 0.034667 | 0.034667 | 0.034667 | 0.0 | 3.59 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.06 Other | | 0.09385 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 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 : 87986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87986 -1590.4139 -1590.4139 98.457378 -50.242138 89.900094 255.71418 -1590.4139 0 88000 -1590.4139 -1590.4139 1.0761597 18.439548 -14.26871 -0.94235886 -1590.4139 0 88100 -1590.4139 -1590.4139 1.1465135 -4.8879512 6.0294235 2.2980681 -1590.4139 0 88200 -1590.4139 -1590.4139 0.44292837 0.30884535 0.62164295 0.3982968 -1590.4139 0 88300 -1590.4139 -1590.4139 0.0043774538 0.0026774277 0.0025536416 0.0079012922 -1590.4139 0 88400 -1590.4139 -1590.4139 -5.339749e-06 -7.0195562e-05 7.0559931e-05 -1.6383616e-05 -1590.4139 0 88500 -1590.4139 -1590.4139 5.1672223e-07 1.1996627e-06 -1.5087512e-08 3.6559147e-07 -1590.4139 0 88517 -1590.4139 -1590.4139 -1.8029318e-07 4.9474421e-07 -1.1697854e-07 -9.186452e-07 -1590.4139 0 Loop time of 0.818066 on 1 procs for 531 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.41386612 -1590.41389624 -1590.41389624 Force two-norm initial, final = 0.324812 1.21062e-09 Force max component initial, final = 0.293977 1.0561e-09 Final line search alpha, max atom move = 1 1.0561e-09 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66491 | 0.66491 | 0.66491 | 0.0 | 81.28 Neigh | 0.046621 | 0.046621 | 0.046621 | 0.0 | 5.70 Comm | 0.029038 | 0.029038 | 0.029038 | 0.0 | 3.55 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.06 Other | | 0.07682 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88517 -1590.4008 -1590.4008 59.06813 -40.021714 60.947093 156.27901 -1590.4008 0 88600 -1590.4008 -1590.4008 -0.014397417 0.0050639653 0.78812162 -0.83637783 -1590.4008 0 88700 -1590.4008 -1590.4008 -0.013766311 0.085354956 -0.07927527 -0.047378619 -1590.4008 0 88800 -1590.4008 -1590.4008 0.0026042374 0.0050695788 0.00039215047 0.002350983 -1590.4008 0 88900 -1590.4008 -1590.4008 1.9993068e-06 3.1792013e-05 2.5173041e-05 -5.0967133e-05 -1590.4008 0 89000 -1590.4008 -1590.4008 3.624457e-09 6.3135653e-10 1.9734101e-08 -9.4920862e-09 -1590.4008 0 89002 -1590.4008 -1590.4008 1.268656e-07 1.7305336e-07 3.3297056e-08 1.7424638e-07 -1590.4008 0 Loop time of 0.756366 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.40077429 -1590.40078993 -1590.40078993 Force two-norm initial, final = 0.2053 2.87689e-10 Force max component initial, final = 0.179665 2.00321e-10 Final line search alpha, max atom move = 1 2.00321e-10 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63104 | 0.63104 | 0.63104 | 0.0 | 83.43 Neigh | 0.023879 | 0.023879 | 0.023879 | 0.0 | 3.16 Comm | 0.026527 | 0.026527 | 0.026527 | 0.0 | 3.51 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.07 Other | | 0.07428 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 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 : 89002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89002 -1590.3915 -1590.3915 19.527308 -70.586954 31.959452 97.209426 -1590.3915 0 89100 -1590.3915 -1590.3915 -0.11017021 0.29994178 -1.1287032 0.49825079 -1590.3915 0 89193 -1590.3915 -1590.3915 -0.028559713 0.23827509 -0.24605631 -0.07789792 -1590.3915 0 Loop time of 0.31788 on 1 procs for 191 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.39151353 -1590.39152059 -1590.39152059 Force two-norm initial, final = 0.14758 0.000428694 Force max component initial, final = 0.111757 0.000282878 Final line search alpha, max atom move = 1 0.000282878 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25027 | 0.25027 | 0.25027 | 0.0 | 78.73 Neigh | 0.025986 | 0.025986 | 0.025986 | 0.0 | 8.17 Comm | 0.01163 | 0.01163 | 0.01163 | 0.0 | 3.66 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.06 Other | | 0.02978 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89193 -1590.3861 -1590.3861 24.803346 -16.706068 25.353563 65.762545 -1590.3861 0 89200 -1590.3861 -1590.3861 7.6127619 4.8639526 9.6295819 8.3447513 -1590.3861 0 89300 -1590.3861 -1590.3861 -0.13875604 0.14570438 0.39665604 -0.95862855 -1590.3861 0 89400 -1590.3861 -1590.3861 0.02311564 0.016266097 0.049057091 0.004023732 -1590.3861 0 89500 -1590.3861 -1590.3861 0.0012932931 -0.0096832623 0.0031561555 0.010406986 -1590.3861 0 89600 -1590.3861 -1590.3861 -0.00018318436 -0.00060027548 -0.00053660596 0.00058732836 -1590.3861 0 89654 -1590.3861 -1590.3861 1.0576195e-07 -4.3459674e-08 -3.6618623e-07 7.2693174e-07 -1590.3861 0 Loop time of 0.718974 on 1 procs for 461 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.38606314 -1590.38606593 -1590.38606593 Force two-norm initial, final = 0.0862634 9.46284e-10 Force max component initial, final = 0.0756039 8.35717e-10 Final line search alpha, max atom move = 1 8.35717e-10 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61042 | 0.61042 | 0.61042 | 0.0 | 84.90 Neigh | 0.010012 | 0.010012 | 0.010012 | 0.0 | 1.39 Comm | 0.024994 | 0.024994 | 0.024994 | 0.0 | 3.48 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.07 Other | | 0.07292 | | | 10.14 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: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 10 Dangerous builds = 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 : 89654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89654 -1590.3844 -1590.3844 7.7592872 -5.3111024 8.0055048 20.583459 -1590.3844 0 89700 -1590.3844 -1590.3844 -0.16482234 -0.011616308 -0.4744662 -0.0083845189 -1590.3844 0 89800 -1590.3844 -1590.3844 -0.10913422 -0.14580884 -0.022803696 -0.15879012 -1590.3844 0 89870 -1590.3844 -1590.3844 0.073341696 0.130629 0.12427051 -0.03487442 -1590.3844 0 Loop time of 0.325244 on 1 procs for 216 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.38439908 -1590.38439936 -1590.38439936 Force two-norm initial, final = 0.0270722 0.0002635 Force max component initial, final = 0.0236638 0.000150178 Final line search alpha, max atom move = 1 0.000150178 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27559 | 0.27559 | 0.27559 | 0.0 | 84.73 Neigh | 0.0059371 | 0.0059371 | 0.0059371 | 0.0 | 1.83 Comm | 0.011232 | 0.011232 | 0.011232 | 0.0 | 3.45 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.07 Other | | 0.03219 | | | 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: 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 = 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 : 89870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89870 -1590.3865 -1590.3865 -9.2380429 6.4408966 -9.4502096 -24.704816 -1590.3865 0 89900 -1590.3865 -1590.3865 0.18051398 0.31743569 -0.1855401 0.40964635 -1590.3865 0 90000 -1590.3865 -1590.3865 0.0082323788 -0.10856652 0.048879873 0.084383781 -1590.3865 0 90100 -1590.3865 -1590.3865 0.0037593062 -0.011746156 0.022536398 0.00048767626 -1590.3865 0 90200 -1590.3865 -1590.3865 -0.0024308228 -0.027952182 0.010503804 0.010155909 -1590.3865 0 90300 -1590.3865 -1590.3865 7.4681005e-08 -4.0408028e-06 -3.1053449e-06 7.3701907e-06 -1590.3865 0 90355 -1590.3865 -1590.3865 7.6980346e-08 8.4240815e-08 7.1831617e-08 7.4868608e-08 -1590.3865 0 Loop time of 0.723676 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.38652213 -1590.38652251 -1590.38652251 Force two-norm initial, final = 0.0323822 1.89813e-10 Force max component initial, final = 0.028402 9.68476e-11 Final line search alpha, max atom move = 1 9.68476e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6189 | 0.6189 | 0.6189 | 0.0 | 85.52 Neigh | 0.0069389 | 0.0069389 | 0.0069389 | 0.0 | 0.96 Comm | 0.024848 | 0.024848 | 0.024848 | 0.0 | 3.43 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.07 Other | | 0.07236 | | | 10.00 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: 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 = 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 : 90355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90355 -1590.3924 -1590.3924 -26.361298 17.927469 -27.143451 -69.867914 -1590.3924 0 90400 -1590.3924 -1590.3924 -0.42363939 -0.0031266321 -0.072827193 -1.1949643 -1590.3924 0 90500 -1590.3924 -1590.3924 -0.35236442 -0.3206279 -0.79647739 0.060012019 -1590.3924 0 90600 -1590.3924 -1590.3924 -0.1647674 -0.41152082 -0.14424518 0.061463803 -1590.3924 0 90700 -1590.3924 -1590.3924 -0.15129487 -0.65321242 0.084078918 0.11524889 -1590.3924 0 90800 -1590.3924 -1590.3924 -0.0090884968 -0.0090448281 -0.0057291649 -0.012491497 -1590.3924 0 90900 -1590.3924 -1590.3924 -9.8927981e-06 -3.1322141e-05 -4.3968807e-06 6.0406277e-06 -1590.3924 0 90917 -1590.3924 -1590.3924 2.2325134e-06 4.1092508e-06 3.0428655e-06 -4.5457611e-07 -1590.3924 0 Loop time of 0.87579 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.39243043 -1590.39243353 -1590.39243353 Force two-norm initial, final = 0.0917082 1.38655e-08 Force max component initial, final = 0.0803238 4.72419e-09 Final line search alpha, max atom move = 1 4.72419e-09 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73828 | 0.73828 | 0.73828 | 0.0 | 84.30 Neigh | 0.01835 | 0.01835 | 0.01835 | 0.0 | 2.10 Comm | 0.030512 | 0.030512 | 0.030512 | 0.0 | 3.48 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.07 Other | | 0.08787 | | | 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: 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 = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90917 -1590.4022 -1590.4022 -21.041187 71.501253 -33.475437 -101.14938 -1590.4022 0 91000 -1590.4022 -1590.4022 -0.41600487 -0.46660262 -0.31050148 -0.47091053 -1590.4022 0 91100 -1590.4022 -1590.4022 0.010294541 0.02630091 0.034875007 -0.030292295 -1590.4022 0 91200 -1590.4022 -1590.4022 -0.0030133494 -0.00052493018 -0.0058523922 -0.0026627257 -1590.4022 0 91300 -1590.4022 -1590.4022 -4.8880231e-05 -3.8356196e-05 -5.176842e-05 -5.6516077e-05 -1590.4022 0 91400 -1590.4022 -1590.4022 8.7215096e-07 1.4607204e-06 3.2713511e-07 8.2859732e-07 -1590.4022 0 91493 -1590.4022 -1590.4022 3.0109667e-08 -5.5916079e-09 3.1585414e-08 6.4335193e-08 -1590.4022 0 Loop time of 0.90375 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.40216535 -1590.40217289 -1590.40217289 Force two-norm initial, final = 0.152303 1.63722e-10 Force max component initial, final = 0.116286 7.39631e-11 Final line search alpha, max atom move = 1 7.39631e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75496 | 0.75496 | 0.75496 | 0.0 | 83.54 Neigh | 0.026594 | 0.026594 | 0.026594 | 0.0 | 2.94 Comm | 0.031776 | 0.031776 | 0.031776 | 0.0 | 3.52 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.07 Other | | 0.08971 | | | 9.93 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: 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 = 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 : 91493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91493 -1590.4157 -1590.4157 -60.484007 40.924912 -62.36506 -160.01187 -1590.4157 0 91500 -1590.4157 -1590.4157 -4.8730166 -13.271315 -12.436644 11.088909 -1590.4157 0 91600 -1590.4157 -1590.4157 -2.9616725 -3.8605428 -1.0850137 -3.939461 -1590.4157 0 91700 -1590.4157 -1590.4157 0.025001079 0.027762039 -0.15481119 0.20205238 -1590.4157 0 91800 -1590.4157 -1590.4157 -0.042866665 -0.12872295 -0.041764489 0.041887443 -1590.4157 0 91900 -1590.4157 -1590.4157 0.0021319476 0.0015610088 0.0026596572 0.002175177 -1590.4157 0 92000 -1590.4157 -1590.4157 3.4162095e-07 9.5661186e-07 9.8100722e-08 -2.9849725e-08 -1590.4157 0 92069 -1590.4157 -1590.4157 -4.5342849e-07 -5.7529437e-07 -9.8936523e-07 2.0437414e-07 -1590.4157 0 Loop time of 0.874604 on 1 procs for 576 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.41571804 -1590.41573437 -1590.41573437 Force two-norm initial, final = 0.210109 1.34708e-09 Force max component initial, final = 0.183957 1.13741e-09 Final line search alpha, max atom move = 1 1.13741e-09 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71735 | 0.71735 | 0.71735 | 0.0 | 82.02 Neigh | 0.041847 | 0.041847 | 0.041847 | 0.0 | 4.78 Comm | 0.031228 | 0.031228 | 0.031228 | 0.0 | 3.57 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.07 Other | | 0.08342 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 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 : 92069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92069 -1590.433 -1590.433 -77.355002 52.576264 -79.916527 -204.72474 -1590.433 0 92100 -1590.4331 -1590.4331 4.4081913 13.948774 -10.838094 10.113894 -1590.4331 0 92200 -1590.4331 -1590.4331 -0.56154527 -2.3175635 4.3251387 -3.6922109 -1590.4331 0 92300 -1590.4331 -1590.4331 0.1948899 0.12393572 0.19362063 0.26711334 -1590.4331 0 92400 -1590.4331 -1590.4331 0.023563958 -0.019627744 0.06337057 0.026949047 -1590.4331 0 92500 -1590.4331 -1590.4331 1.2168039e-05 -1.0791838e-05 2.0289125e-05 2.7006829e-05 -1590.4331 0 92600 -1590.4331 -1590.4331 2.7017293e-06 3.0947643e-06 2.4416765e-06 2.5687471e-06 -1590.4331 0 92692 -1590.4331 -1590.4331 -3.8206949e-08 -7.6378167e-08 -6.930157e-09 -3.1312523e-08 -1590.4331 0 Loop time of 1.00914 on 1 procs for 623 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.43302911 -1590.43305588 -1590.43305588 Force two-norm initial, final = 0.268938 9.98418e-11 Force max component initial, final = 0.23536 8.78065e-11 Final line search alpha, max atom move = 1 8.78065e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81487 | 0.81487 | 0.81487 | 0.0 | 80.75 Neigh | 0.05997 | 0.05997 | 0.05997 | 0.0 | 5.94 Comm | 0.036723 | 0.036723 | 0.036723 | 0.0 | 3.64 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.06 Other | | 0.0968 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92692 -1590.4541 -1590.4541 -94.12804 64.254686 -97.468869 -249.16994 -1590.4541 0 92700 -1590.4541 -1590.4541 9.3261891 12.086234 11.458339 4.4339947 -1590.4541 0 92800 -1590.4541 -1590.4541 0.69730183 3.0619076 -1.581164 0.61116192 -1590.4541 0 92900 -1590.4541 -1590.4541 0.072208984 0.39862655 6.2225091 -6.4045087 -1590.4541 0 93000 -1590.4541 -1590.4541 0.14426175 0.14881034 -0.0074919638 0.29146689 -1590.4541 0 93100 -1590.4541 -1590.4541 -0.00011300686 -0.00015388731 -5.8057922e-05 -0.00012707535 -1590.4541 0 93200 -1590.4541 -1590.4541 3.042501e-07 1.9441242e-07 4.4353573e-07 2.7480216e-07 -1590.4541 0 93271 -1590.4541 -1590.4541 5.6358382e-08 -7.804156e-08 1.8781635e-07 5.9300354e-08 -1590.4541 0 Loop time of 0.933573 on 1 procs for 579 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.4540814 -1590.45412111 -1590.45412111 Force two-norm initial, final = 0.327484 2.46114e-10 Force max component initial, final = 0.286454 2.15918e-10 Final line search alpha, max atom move = 1 2.15918e-10 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73762 | 0.73762 | 0.73762 | 0.0 | 79.01 Neigh | 0.075168 | 0.075168 | 0.075168 | 0.0 | 8.05 Comm | 0.033614 | 0.033614 | 0.033614 | 0.0 | 3.60 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.07 Other | | 0.08642 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 93271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93271 -1590.4789 -1590.4789 -110.78232 75.96805 -115.0244 -293.29062 -1590.4789 0 93300 -1590.4789 -1590.4789 44.606871 32.638616 64.690546 36.49145 -1590.4789 0 93400 -1590.4789 -1590.4789 0.91748861 0.79079673 0.79693975 1.1647293 -1590.4789 0 93500 -1590.4789 -1590.4789 -0.11905262 -0.11515886 -0.15410431 -0.0878947 -1590.4789 0 93600 -1590.4789 -1590.4789 -0.0055730279 0.0069982615 -0.061440056 0.037722711 -1590.4789 0 93684 -1590.4789 -1590.4789 -1.0950968e-06 7.6455691e-06 4.5492865e-06 -1.5480146e-05 -1590.4789 0 Loop time of 0.714848 on 1 procs for 413 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.47885461 -1590.47890969 -1590.47890969 Force two-norm initial, final = 0.385687 2.19314e-08 Force max component initial, final = 0.337173 1.77963e-08 Final line search alpha, max atom move = 1 1.77963e-08 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54984 | 0.54984 | 0.54984 | 0.0 | 76.92 Neigh | 0.072312 | 0.072312 | 0.072312 | 0.0 | 10.12 Comm | 0.026298 | 0.026298 | 0.026298 | 0.0 | 3.68 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.06 Other | | 0.06585 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 68 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93684 -1590.5073 -1590.5073 -127.29609 87.724267 -132.58499 -337.02754 -1590.5073 0 93700 -1590.5074 -1590.5074 -21.85274 -17.674753 -31.751171 -16.132298 -1590.5074 0 93800 -1590.5074 -1590.5074 -0.96410629 -1.5609136 -4.6371834 3.3057782 -1590.5074 0 93900 -1590.5074 -1590.5074 -0.085060759 -0.41839634 0.23224163 -0.069027566 -1590.5074 0 94000 -1590.5074 -1590.5074 -0.039624426 0.059093225 -0.017091239 -0.16087527 -1590.5074 0 94100 -1590.5074 -1590.5074 -0.002906215 -0.0019829278 -0.0049649768 -0.0017707404 -1590.5074 0 94200 -1590.5074 -1590.5074 1.3002723e-06 -4.8517241e-07 4.8513505e-06 -4.6536129e-07 -1590.5074 0 94300 -1590.5074 -1590.5074 2.161398e-08 -2.9991894e-10 -8.3741627e-08 1.4888349e-07 -1590.5074 0 94351 -1590.5074 -1590.5074 2.0397615e-08 -2.9154142e-09 3.5370405e-08 2.8737854e-08 -1590.5074 0 Loop time of 1.07789 on 1 procs for 667 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.50732418 -1590.50739701 -1590.50739701 Force two-norm initial, final = 0.443486 8.7823e-11 Force max component initial, final = 0.38745 4.06617e-11 Final line search alpha, max atom move = 1 4.06617e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86397 | 0.86397 | 0.86397 | 0.0 | 80.15 Neigh | 0.072963 | 0.072963 | 0.072963 | 0.0 | 6.77 Comm | 0.038628 | 0.038628 | 0.038628 | 0.0 | 3.58 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.07 Other | | 0.1014 | | | 9.41 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: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 72 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 : 94351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94351 -1590.5395 -1590.5395 -143.6464 99.531251 -150.15202 -380.31843 -1590.5395 0 94400 -1590.5396 -1590.5396 -6.5050344 -4.9333837 -9.286956 -5.2947635 -1590.5396 0 94500 -1590.5396 -1590.5396 0.540565 -2.9145945 -1.0692793 5.6055688 -1590.5396 0 94600 -1590.5396 -1590.5396 -0.012983147 -0.011493824 -0.025255247 -0.0022003699 -1590.5396 0 94700 -1590.5396 -1590.5396 -0.0028227788 -0.0017940064 -0.0016436523 -0.0050306777 -1590.5396 0 94792 -1590.5396 -1590.5396 -8.8685292e-08 -1.7752211e-07 5.654729e-09 -9.4188493e-08 -1590.5396 0 Loop time of 0.738662 on 1 procs for 441 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.53946099 -1590.53955385 -1590.53955385 Force two-norm initial, final = 0.500816 3.14782e-10 Force max component initial, final = 0.437212 2.04075e-10 Final line search alpha, max atom move = 1 2.04075e-10 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56912 | 0.56912 | 0.56912 | 0.0 | 77.05 Neigh | 0.074651 | 0.074651 | 0.074651 | 0.0 | 10.11 Comm | 0.02696 | 0.02696 | 0.02696 | 0.0 | 3.65 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.06 Other | | 0.06737 | | | 9.12 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: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94792 -1590.5752 -1590.5752 -159.80899 111.39699 -167.72623 -423.09773 -1590.5752 0 94800 -1590.5753 -1590.5753 15.927756 20.435307 19.463367 7.8845939 -1590.5753 0 94900 -1590.5753 -1590.5753 3.0445362 -1.076229 6.8820325 3.3278049 -1590.5753 0 95000 -1590.5753 -1590.5753 -0.19538903 -0.02717516 -0.4775229 -0.081469029 -1590.5753 0 95100 -1590.5753 -1590.5753 0.032493916 0.10292108 -0.25069885 0.24525952 -1590.5753 0 95200 -1590.5753 -1590.5753 0.019889178 0.0089078 0.014870005 0.03588973 -1590.5753 0 95300 -1590.5753 -1590.5753 0.00026866768 0.00023769919 0.0002726352 0.00029566866 -1590.5753 0 95321 -1590.5753 -1590.5753 -2.8964332e-06 -4.1128231e-06 -1.4082197e-06 -3.1682568e-06 -1590.5753 0 Loop time of 0.854175 on 1 procs for 529 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.57523102 -1590.57534609 -1590.57534609 Force two-norm initial, final = 0.557611 1.66043e-08 Force max component initial, final = 0.486384 4.72791e-09 Final line search alpha, max atom move = 1 4.72791e-09 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67825 | 0.67825 | 0.67825 | 0.0 | 79.40 Neigh | 0.065954 | 0.065954 | 0.065954 | 0.0 | 7.72 Comm | 0.030553 | 0.030553 | 0.030553 | 0.0 | 3.58 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.07 Other | | 0.07873 | | | 9.22 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: 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 = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95321 -1590.6146 -1590.6146 -198.18416 74.923657 -190.32668 -479.14945 -1590.6146 0 95400 -1590.6147 -1590.6147 2.1130177 3.1196675 1.1529708 2.0664149 -1590.6147 0 95500 -1590.6147 -1590.6147 -0.49240984 -1.2582999 0.41801336 -0.63694297 -1590.6147 0 95600 -1590.6147 -1590.6147 -0.012567443 0.025956979 -0.0090944576 -0.054564852 -1590.6147 0 95700 -1590.6147 -1590.6147 1.4004684e-05 0.0029405271 -0.0033474854 0.00044897231 -1590.6147 0 95714 -1590.6147 -1590.6147 -0.00027568418 -0.00025589296 -0.0003620554 -0.00020910418 -1590.6147 0 Loop time of 0.649392 on 1 procs for 393 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.61460226 -1590.61474572 -1590.61474572 Force two-norm initial, final = 0.619864 7.60505e-07 Force max component initial, final = 0.550811 4.16197e-07 Final line search alpha, max atom move = 1 4.16197e-07 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50066 | 0.50066 | 0.50066 | 0.0 | 77.10 Neigh | 0.066323 | 0.066323 | 0.066323 | 0.0 | 10.21 Comm | 0.023634 | 0.023634 | 0.023634 | 0.0 | 3.64 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.06 Other | | 0.05827 | | | 8.97 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 = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95714 -1590.6577 -1590.6577 -214.19575 109.76979 -214.33709 -538.01995 -1590.6577 0 95800 -1590.6579 -1590.6579 -2.0182627 -0.19176772 9.3103733 -15.173394 -1590.6579 0 95900 -1590.6579 -1590.6579 0.16687166 0.28756197 -0.42696604 0.64001905 -1590.6579 0 96000 -1590.6579 -1590.6579 -0.029139305 -0.28894381 0.073905565 0.12762033 -1590.6579 0 96100 -1590.6579 -1590.6579 -0.014938075 -0.046257803 -0.019935769 0.021379349 -1590.6579 0 96200 -1590.6579 -1590.6579 -0.00027758334 -0.00053184414 -0.00011049144 -0.00019041444 -1590.6579 0 96300 -1590.6579 -1590.6579 -3.3946322e-07 -7.0964678e-07 3.7251802e-09 -3.1246805e-07 -1590.6579 0 96393 -1590.6579 -1590.6579 1.5690623e-08 -6.2327001e-08 4.7420497e-08 6.1978372e-08 -1590.6579 0 Loop time of 1.082 on 1 procs for 679 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.65769482 -1590.65786758 -1590.65786758 Force two-norm initial, final = 0.699772 1.17111e-10 Force max component initial, final = 0.618474 7.16454e-11 Final line search alpha, max atom move = 1 7.16454e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8546 | 0.8546 | 0.8546 | 0.0 | 78.98 Neigh | 0.089867 | 0.089867 | 0.089867 | 0.0 | 8.31 Comm | 0.038645 | 0.038645 | 0.038645 | 0.0 | 3.57 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.06 Other | | 0.09808 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 96393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96393 -1590.7044 -1590.7044 -185.03675 208.98205 -219.45552 -544.63678 -1590.7044 0 96400 -1590.7045 -1590.7045 -28.988754 -53.2992 -22.985286 -10.681776 -1590.7045 0 96500 -1590.7046 -1590.7046 -2.2302985 -16.846344 -0.21236894 10.367817 -1590.7046 0 96600 -1590.7046 -1590.7046 1.3650556 -0.2275774 0.21297297 4.1097714 -1590.7046 0 96700 -1590.7046 -1590.7046 -3.2518837e-05 -0.00071734916 -4.6470853e-05 0.0006662635 -1590.7046 0 96800 -1590.7046 -1590.7046 3.7769664e-06 -1.9054168e-05 1.4866972e-05 1.5518096e-05 -1590.7046 0 96900 -1590.7046 -1590.7046 1.5340792e-07 2.893118e-08 1.082929e-07 3.2299969e-07 -1590.7046 0 96927 -1590.7046 -1590.7046 9.2899516e-10 1.5954898e-08 -6.4840342e-09 -6.6838788e-09 -1590.7046 0 Loop time of 0.908993 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.70441072 -1590.70460258 -1590.70460258 Force two-norm initial, final = 0.740157 2.86009e-11 Force max component initial, final = 0.626067 1.83399e-11 Final line search alpha, max atom move = 1 1.83399e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71221 | 0.71221 | 0.71221 | 0.0 | 78.35 Neigh | 0.078152 | 0.078152 | 0.078152 | 0.0 | 8.60 Comm | 0.03312 | 0.03312 | 0.03312 | 0.0 | 3.64 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.06 Other | | 0.08481 | | | 9.33 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 = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96927 -1590.7546 -1590.7546 -222.59938 158.69045 -238.29778 -588.19081 -1590.7546 0 97000 -1590.7548 -1590.7548 -36.54462 -74.916941 -50.328324 15.611405 -1590.7548 0 97100 -1590.7548 -1590.7548 -0.052522826 0.78371852 -0.67974593 -0.26154107 -1590.7548 0 97200 -1590.7548 -1590.7548 -0.20039903 -0.45656413 0.063785526 -0.20841848 -1590.7548 0 97300 -1590.7548 -1590.7548 0.00065350654 0.00048289423 0.00047970711 0.00099791827 -1590.7548 0 97400 -1590.7548 -1590.7548 -7.7390427e-07 1.1441596e-06 -1.8011222e-06 -1.6647502e-06 -1590.7548 0 97436 -1590.7548 -1590.7548 9.7622377e-07 1.385821e-06 1.2250637e-06 3.1778663e-07 -1590.7548 0 Loop time of 0.857955 on 1 procs for 509 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.75456621 -1590.7547896 -1590.7547896 Force two-norm initial, final = 0.778312 2.16744e-09 Force max component initial, final = 0.676121 1.59294e-09 Final line search alpha, max atom move = 1 1.59294e-09 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66212 | 0.66212 | 0.66212 | 0.0 | 77.17 Neigh | 0.085604 | 0.085604 | 0.085604 | 0.0 | 9.98 Comm | 0.031213 | 0.031213 | 0.031213 | 0.0 | 3.64 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.06 Other | | 0.07837 | | | 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: 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 = 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 : 97436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97436 -1590.8081 -1590.8081 -237.40102 170.9758 -255.8962 -627.28266 -1590.8081 0 97500 -1590.8084 -1590.8084 3.706322 -8.0779402 26.030381 -6.8334749 -1590.8084 0 97600 -1590.8084 -1590.8084 1.3850551 0.92605605 3.3026661 -0.073556963 -1590.8084 0 97700 -1590.8084 -1590.8084 -0.041720252 -0.024898695 -0.075842283 -0.024419777 -1590.8084 0 97800 -1590.8084 -1590.8084 -0.0036861004 -0.027018162 0.014988915 0.00097094585 -1590.8084 0 97900 -1590.8084 -1590.8084 -1.5817304e-06 -1.4295562e-07 -5.0165301e-06 4.1429438e-07 -1590.8084 0 97974 -1590.8084 -1590.8084 -1.1397953e-07 -3.269602e-07 1.7123804e-07 -1.8621643e-07 -1590.8084 0 Loop time of 0.897928 on 1 procs for 538 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.80809814 -1590.80835702 -1590.80835702 Force two-norm initial, final = 0.831247 9.86264e-10 Force max component initial, final = 0.721041 3.75818e-10 Final line search alpha, max atom move = 1 3.75818e-10 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70209 | 0.70209 | 0.70209 | 0.0 | 78.19 Neigh | 0.080291 | 0.080291 | 0.080291 | 0.0 | 8.94 Comm | 0.032351 | 0.032351 | 0.032351 | 0.0 | 3.60 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.07 Other | | 0.08249 | | | 9.19 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 = 82 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97974 -1590.8651 -1590.8651 -274.5662 151.65176 -278.63549 -696.71486 -1590.8651 0 98000 -1590.8654 -1590.8654 -37.276247 -9.9007302 -35.239459 -66.688552 -1590.8654 0 98100 -1590.8654 -1590.8654 12.251137 18.097061 3.3158179 15.340531 -1590.8654 0 98200 -1590.8654 -1590.8654 -0.99005856 -0.90315041 -0.89200851 -1.1750168 -1590.8654 0 98300 -1590.8654 -1590.8654 0.23968186 0.229015 0.30692708 0.18310352 -1590.8654 0 98400 -1590.8654 -1590.8654 -0.00031788982 -0.00022710806 -0.00018063659 -0.00054592479 -1590.8654 0 98500 -1590.8654 -1590.8654 1.3032396e-07 2.4511716e-08 1.3185061e-07 2.3460954e-07 -1590.8654 0 98595 -1590.8654 -1590.8654 1.9667143e-08 -1.2939293e-08 3.6723858e-08 3.5216864e-08 -1590.8654 0 Loop time of 1.04994 on 1 procs for 621 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.86510812 -1590.86540442 -1590.86540442 Force two-norm initial, final = 0.908888 6.93869e-11 Force max component initial, final = 0.800831 4.22109e-11 Final line search alpha, max atom move = 1 4.22109e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80089 | 0.80089 | 0.80089 | 0.0 | 76.28 Neigh | 0.11603 | 0.11603 | 0.11603 | 0.0 | 11.05 Comm | 0.038476 | 0.038476 | 0.038476 | 0.0 | 3.66 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.06 Other | | 0.09375 | | | 8.93 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 = 108 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98595 -1590.9254 -1590.9254 -255.061 222.30006 -291.25445 -696.2286 -1590.9254 0 98600 -1590.9256 -1590.9256 124.22272 508.91992 -38.168928 -98.082843 -1590.9256 0 98700 -1590.9257 -1590.9257 -0.80326915 0.83803736 -0.77473399 -2.4731108 -1590.9257 0 98800 -1590.9257 -1590.9257 0.018155988 -0.39922412 -0.80310967 1.2568018 -1590.9257 0 98900 -1590.9257 -1590.9257 0.3339614 0.35807902 0.35794797 0.2858572 -1590.9257 0 99000 -1590.9257 -1590.9257 0.0024893029 -0.006952535 0.022937177 -0.0085167328 -1590.9257 0 99100 -1590.9257 -1590.9257 0.010173875 0.013206676 0.026466112 -0.0091511619 -1590.9257 0 99200 -1590.9257 -1590.9257 0.0013802496 0.0010537473 0.0012499953 0.0018370063 -1590.9257 0 99300 -1590.9257 -1590.9257 1.8913022e-06 -1.9119914e-05 3.0057618e-05 -5.2637971e-06 -1590.9257 0 99351 -1590.9257 -1590.9257 -1.1197719e-07 -9.9190087e-08 -7.6067988e-08 -1.6067348e-07 -1590.9257 0 Loop time of 1.22581 on 1 procs for 756 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.92538749 -1590.92570497 -1590.92570497 Force two-norm initial, final = 0.935559 9.12903e-10 Force max component initial, final = 0.800251 1.8468e-10 Final line search alpha, max atom move = 1 1.8468e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9833 | 0.9833 | 0.9833 | 0.0 | 80.22 Neigh | 0.082239 | 0.082239 | 0.082239 | 0.0 | 6.71 Comm | 0.043862 | 0.043862 | 0.043862 | 0.0 | 3.58 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.06 Other | | 0.1155 | | | 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: 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 = 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 : 99351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99351 -1590.9888 -1590.9888 -279.85897 208.10485 -308.7982 -738.88355 -1590.9888 0 99400 -1590.9891 -1590.9891 17.878311 -14.542866 -3.5538335 71.731632 -1590.9891 0 99500 -1590.9892 -1590.9892 -1.5863839 -4.0654239 3.1498431 -3.8435709 -1590.9892 0 99600 -1590.9892 -1590.9892 -0.010297209 0.070596029 -0.092911903 -0.0085757526 -1590.9892 0 99700 -1590.9892 -1590.9892 2.2974478e-05 0.003027347 -0.0013861414 -0.0015722821 -1590.9892 0 99800 -1590.9892 -1590.9892 2.5712949e-07 -7.4550844e-07 1.7973822e-06 -2.8048532e-07 -1590.9892 0 99900 -1590.9892 -1590.9892 -3.7538126e-08 -3.1951959e-07 1.320261e-07 7.4879116e-08 -1590.9892 0 100000 -1590.9892 -1590.9892 -4.5385497e-07 -4.3182551e-07 -5.138255e-07 -4.159139e-07 -1590.9892 0 100080 -1590.9892 -1590.9892 1.3743267e-08 1.0401554e-08 -9.1469712e-09 3.9975219e-08 -1590.9892 0 Loop time of 1.1502 on 1 procs for 729 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.98880125 -1590.98915571 -1590.98915571 Force two-norm initial, final = 0.984051 5.30499e-11 Force max component initial, final = 0.849258 4.59469e-11 Final line search alpha, max atom move = 1 4.59469e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91652 | 0.91652 | 0.91652 | 0.0 | 79.68 Neigh | 0.086016 | 0.086016 | 0.086016 | 0.0 | 7.48 Comm | 0.040907 | 0.040907 | 0.040907 | 0.0 | 3.56 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.06 Other | | 0.1059 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 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 : 100080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100080 -1591.0553 -1591.0553 -270.59319 257.33453 -326.32585 -742.78826 -1591.0553 0 100100 -1591.0556 -1591.0556 -0.48453574 21.617295 55.083102 -78.154003 -1591.0556 0 100200 -1591.0557 -1591.0557 3.0058245 5.2187092 0.5096292 3.2891351 -1591.0557 0 100300 -1591.0557 -1591.0557 -0.093293848 -0.34112155 -0.27122607 0.33246607 -1591.0557 0 100400 -1591.0557 -1591.0557 -0.38764232 -0.085259076 -1.3041549 0.22648699 -1591.0557 0 100500 -1591.0557 -1591.0557 -0.0014536066 0.0081003623 -0.010041149 -0.0024200332 -1591.0557 0 100600 -1591.0557 -1591.0557 -4.7761905e-05 -5.3458698e-05 -8.3182842e-05 -6.6441767e-06 -1591.0557 0 100700 -1591.0557 -1591.0557 5.5905688e-07 3.6510289e-07 7.0902657e-07 6.0304118e-07 -1591.0557 0 100740 -1591.0557 -1591.0557 -3.4753791e-08 -1.3293134e-08 -1.6010649e-08 -7.495759e-08 -1591.0557 0 Loop time of 1.09747 on 1 procs for 660 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.05529492 -1591.05567389 -1591.05567389 Force two-norm initial, final = 1.01325 1.48239e-10 Force max component initial, final = 0.853723 8.61529e-11 Final line search alpha, max atom move = 1 8.61529e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85926 | 0.85926 | 0.85926 | 0.0 | 78.29 Neigh | 0.095876 | 0.095876 | 0.095876 | 0.0 | 8.74 Comm | 0.039488 | 0.039488 | 0.039488 | 0.0 | 3.60 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.06 Other | | 0.102 | | | 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: 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 = 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 : 100740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100740 -1591.1247 -1591.1247 -305.53527 233.53889 -343.74798 -806.39671 -1591.1247 0 100800 -1591.1251 -1591.1251 -14.104995 -16.842582 -1.9686073 -23.503796 -1591.1251 0 100900 -1591.1251 -1591.1251 0.40314083 8.4155963 -1.3351607 -5.8710131 -1591.1251 0 101000 -1591.1251 -1591.1251 0.06334803 0.011564232 0.22570624 -0.047226379 -1591.1251 0 101100 -1591.1251 -1591.1251 -0.0017540441 -0.029125911 0.032417143 -0.0085533643 -1591.1251 0 101180 -1591.1251 -1591.1251 -9.148776e-06 -1.0315225e-05 -4.5266413e-05 2.8135309e-05 -1591.1251 0 Loop time of 0.789184 on 1 procs for 440 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.12471273 -1591.12513645 -1591.12513645 Force two-norm initial, final = 1.07864 1.33805e-07 Force max component initial, final = 0.926807 5.20244e-08 Final line search alpha, max atom move = 1 5.20244e-08 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58273 | 0.58273 | 0.58273 | 0.0 | 73.84 Neigh | 0.10729 | 0.10729 | 0.10729 | 0.0 | 13.59 Comm | 0.029458 | 0.029458 | 0.029458 | 0.0 | 3.73 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.05 Other | | 0.06918 | | | 8.77 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: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101180 -1591.1969 -1591.1969 -317.43036 246.57743 -361.16683 -837.70167 -1591.1969 0 101200 -1591.1973 -1591.1973 -109.85107 -259.55115 66.324071 -136.32614 -1591.1973 0 101300 -1591.1974 -1591.1974 -24.272496 -52.510656 -5.0761991 -15.230634 -1591.1974 0 101400 -1591.1974 -1591.1974 0.00042526459 -0.0016847789 0.0019476984 0.0010128743 -1591.1974 0 101500 -1591.1974 -1591.1974 2.0772707e-05 5.3647389e-05 3.5569964e-05 -2.6899231e-05 -1591.1974 0 101595 -1591.1974 -1591.1974 -5.9044548e-08 -7.7697614e-08 -4.8307257e-08 -5.1128772e-08 -1591.1974 0 Loop time of 0.742231 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 = -1591.19692108 -1591.19737929 -1591.19737929 Force two-norm initial, final = 1.12342 1.60169e-10 Force max component initial, final = 0.962758 8.92928e-11 Final line search alpha, max atom move = 1 8.92928e-11 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54878 | 0.54878 | 0.54878 | 0.0 | 73.94 Neigh | 0.099693 | 0.099693 | 0.099693 | 0.0 | 13.43 Comm | 0.027754 | 0.027754 | 0.027754 | 0.0 | 3.74 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.01 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.06 Other | | 0.06546 | | | 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: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 92 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 : 101595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101595 -1591.2718 -1591.2718 -328.65895 259.76446 -378.50772 -867.2336 -1591.2718 0 101600 -1591.2721 -1591.2721 213.94378 739.74897 107.39706 -205.31471 -1591.2721 0 101700 -1591.2723 -1591.2723 -1.5356794 -7.7293456 0.87327252 2.2490349 -1591.2723 0 101800 -1591.2723 -1591.2723 -0.81691515 -2.2937319 -0.2035214 0.04650784 -1591.2723 0 101900 -1591.2723 -1591.2723 -0.008664585 -0.0021185089 -0.0082034391 -0.015671807 -1591.2723 0 102000 -1591.2723 -1591.2723 2.8541392e-05 3.2864087e-05 4.1741754e-05 1.1018335e-05 -1591.2723 0 102100 -1591.2723 -1591.2723 -8.2213438e-08 8.2029921e-08 -3.3549307e-07 6.8228386e-09 -1591.2723 0 102200 -1591.2723 -1591.2723 -6.373164e-08 -1.4689194e-07 -8.6083542e-09 -3.5694624e-08 -1591.2723 0 102222 -1591.2723 -1591.2723 -3.8121903e-08 -9.1442826e-09 -5.6587761e-08 -4.8633665e-08 -1591.2723 0 Loop time of 1.03637 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.2717686 -1591.27226076 -1591.27226076 Force two-norm initial, final = 1.16635 1.05568e-10 Force max component initial, final = 0.996668 6.5032e-11 Final line search alpha, max atom move = 1 6.5032e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79928 | 0.79928 | 0.79928 | 0.0 | 77.12 Neigh | 0.10563 | 0.10563 | 0.10563 | 0.0 | 10.19 Comm | 0.037967 | 0.037967 | 0.037967 | 0.0 | 3.66 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.06 Other | | 0.09268 | | | 8.94 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: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 98 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102222 -1591.3491 -1591.3491 -339.15814 273.10527 -395.75075 -894.82894 -1591.3491 0 102300 -1591.3496 -1591.3496 -0.57315716 -3.6449705 -1.3373666 3.2628657 -1591.3496 0 102400 -1591.3496 -1591.3496 -5.971506 -2.5097514 -11.121524 -4.2832421 -1591.3496 0 102500 -1591.3496 -1591.3496 -0.16502852 -0.047870287 -0.11554768 -0.3316676 -1591.3496 0 102600 -1591.3496 -1591.3496 -0.01016386 -0.0076685116 0.015938559 -0.038761625 -1591.3496 0 102700 -1591.3496 -1591.3496 -0.072695827 -0.077683134 -0.13104416 -0.0093601906 -1591.3496 0 102800 -1591.3496 -1591.3496 -0.014994931 -0.017913812 -0.004830047 -0.022240935 -1591.3496 0 102900 -1591.3496 -1591.3496 -0.0012711503 -9.2995412e-05 -0.0011914833 -0.002528972 -1591.3496 0 103000 -1591.3496 -1591.3496 2.2618236e-06 2.5562867e-07 2.4739324e-06 4.0559098e-06 -1591.3496 0 103100 -1591.3496 -1591.3496 2.1210676e-07 1.9083568e-07 2.4000917e-07 2.0547542e-07 -1591.3496 0 103149 -1591.3496 -1591.3496 -7.102072e-08 -2.679156e-07 1.7775643e-07 -1.2290298e-07 -1591.3496 0 Loop time of 1.51193 on 1 procs for 927 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.34909903 -1591.34962421 -1591.34962421 Force two-norm initial, final = 1.20725 4.59316e-10 Force max component initial, final = 1.02835 3.07877e-10 Final line search alpha, max atom move = 1 3.07877e-10 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2112 | 1.2112 | 1.2112 | 0.0 | 80.11 Neigh | 0.10246 | 0.10246 | 0.10246 | 0.0 | 6.78 Comm | 0.054213 | 0.054213 | 0.054213 | 0.0 | 3.59 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.06 Other | | 0.1429 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 98 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103149 -1591.4287 -1591.4287 -348.86028 286.60441 -412.87286 -920.31239 -1591.4287 0 103200 -1591.4293 -1591.4293 16.077321 33.851985 29.435431 -15.055454 -1591.4293 0 103300 -1591.4293 -1591.4293 6.2290444 5.1844644 8.6305012 4.8721676 -1591.4293 0 103400 -1591.4293 -1591.4293 -0.033734511 0.14716741 0.11240458 -0.36077552 -1591.4293 0 103500 -1591.4293 -1591.4293 0.00045270512 0.00059068387 5.3451718e-05 0.00071397979 -1591.4293 0 103600 -1591.4293 -1591.4293 3.6430392e-07 3.3206317e-08 4.3345799e-07 6.2624746e-07 -1591.4293 0 103602 -1591.4293 -1591.4293 7.4210844e-08 3.3775133e-07 6.2977144e-08 -1.7809595e-07 -1591.4293 0 Loop time of 0.806763 on 1 procs for 453 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.42873994 -1591.42929679 -1591.42929679 Force two-norm initial, final = 1.24595 5.46044e-10 Force max component initial, final = 1.0576 3.88116e-10 Final line search alpha, max atom move = 1 3.88116e-10 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60382 | 0.60382 | 0.60382 | 0.0 | 74.84 Neigh | 0.099379 | 0.099379 | 0.099379 | 0.0 | 12.32 Comm | 0.030128 | 0.030128 | 0.030128 | 0.0 | 3.73 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.06 Other | | 0.07285 | | | 9.03 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: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 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 : 103602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103602 -1591.5105 -1591.5105 -380.11722 291.83622 -475.00119 -957.18668 -1591.5105 0 103700 -1591.5111 -1591.5111 -18.449773 6.069507 -12.561646 -48.857181 -1591.5111 0 103800 -1591.5111 -1591.5111 -0.032654185 -0.00023147682 -0.064081142 -0.033649935 -1591.5111 0 103900 -1591.5111 -1591.5111 -1.0403154e-05 0.00012228156 -0.00033203665 0.00017854562 -1591.5111 0 104000 -1591.5111 -1591.5111 -1.5526326e-05 3.653132e-06 -1.640911e-05 -3.3823e-05 -1591.5111 0 104020 -1591.5111 -1591.5111 -7.6296313e-08 6.9857535e-08 -1.6600722e-07 -1.3273925e-07 -1591.5111 0 Loop time of 0.723267 on 1 procs for 418 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.51050305 -1591.51109896 -1591.51109896 Force two-norm initial, final = 1.31403 4.59676e-10 Force max component initial, final = 1.09994 1.90761e-10 Final line search alpha, max atom move = 1 1.90761e-10 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5385 | 0.5385 | 0.5385 | 0.0 | 74.45 Neigh | 0.093837 | 0.093837 | 0.093837 | 0.0 | 12.97 Comm | 0.026833 | 0.026833 | 0.026833 | 0.0 | 3.71 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.06 Other | | 0.06358 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 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 : 104020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104020 -1591.5942 -1591.5942 -365.69233 314.16108 -446.89708 -964.34099 -1591.5942 0 104100 -1591.5948 -1591.5948 -4.4340926 1.0240241 -9.5758053 -4.7504967 -1591.5948 0 104200 -1591.5949 -1591.5949 -0.11251576 1.126458 -0.87493058 -0.58907474 -1591.5949 0 104300 -1591.5949 -1591.5949 0.062781398 0.12394572 -0.028278726 0.092677197 -1591.5949 0 104332 -1591.5949 -1591.5949 0.020422049 0.028773107 0.0022433549 0.030249685 -1591.5949 0 Loop time of 0.545846 on 1 procs for 312 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.59423812 -1591.59485255 -1591.59485255 Force two-norm initial, final = 1.31626 4.92521e-05 Force max component initial, final = 1.10812 3.47601e-05 Final line search alpha, max atom move = 1 3.47601e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3897 | 0.3897 | 0.3897 | 0.0 | 71.39 Neigh | 0.090616 | 0.090616 | 0.090616 | 0.0 | 16.60 Comm | 0.02049 | 0.02049 | 0.02049 | 0.0 | 3.75 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.06 Other | | 0.04468 | | | 8.19 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: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104332 -1591.6796 -1591.6796 -372.52882 328.18187 -463.48502 -982.28333 -1591.6796 0 104400 -1591.6803 -1591.6803 11.254588 20.616202 3.3040833 9.8434788 -1591.6803 0 104500 -1591.6803 -1591.6803 8.2100401 2.0071453 6.5963044 16.026671 -1591.6803 0 104600 -1591.6803 -1591.6803 0.20313058 0.47544868 -0.71317525 0.8471183 -1591.6803 0 104700 -1591.6803 -1591.6803 0.00040912165 0.0006783718 -0.00063298509 0.0011819782 -1591.6803 0 104745 -1591.6803 -1591.6803 -9.1522742e-06 -8.2685354e-06 -9.828158e-06 -9.3601292e-06 -1591.6803 0 Loop time of 0.758995 on 1 procs for 413 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.67964754 -1591.68028684 -1591.68028684 Force two-norm initial, final = 1.34714 3.02778e-08 Force max component initial, final = 1.1287 1.12929e-08 Final line search alpha, max atom move = 1 1.12929e-08 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53635 | 0.53635 | 0.53635 | 0.0 | 70.67 Neigh | 0.12993 | 0.12993 | 0.12993 | 0.0 | 17.12 Comm | 0.028929 | 0.028929 | 0.028929 | 0.0 | 3.81 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.01 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.06 Other | | 0.06326 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 118 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104745 -1591.7665 -1591.7665 -378.28868 342.30948 -479.82988 -997.34564 -1591.7665 0 104800 -1591.7671 -1591.7671 17.046588 3.2389748 -6.4870401 54.387829 -1591.7671 0 104900 -1591.7672 -1591.7672 4.8963326 3.4499639 7.4920542 3.7469796 -1591.7672 0 105000 -1591.7672 -1591.7672 -0.31482649 -0.73930339 -0.17883618 -0.026339894 -1591.7672 0 105100 -1591.7672 -1591.7672 0.43482028 0.28824517 0.4609393 0.55527637 -1591.7672 0 105172 -1591.7672 -1591.7672 0.00091318578 0.0035977348 0.0023564358 -0.0032146132 -1591.7672 0 Loop time of 0.72972 on 1 procs for 427 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.7664901 -1591.76715098 -1591.76715098 Force two-norm initial, final = 1.37503 6.28591e-06 Force max component initial, final = 1.14597 4.13362e-06 Final line search alpha, max atom move = 1 4.13362e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53636 | 0.53636 | 0.53636 | 0.0 | 73.50 Neigh | 0.10419 | 0.10419 | 0.10419 | 0.0 | 14.28 Comm | 0.027196 | 0.027196 | 0.027196 | 0.0 | 3.73 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.06 Other | | 0.06148 | | | 8.43 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: 59603 ave 59603 max 59603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59603 Ave neighs/atom = 513.819 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 : 105172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105172 -1591.8545 -1591.8545 -382.81649 356.63081 -495.88063 -1009.1996 -1591.8545 0 105200 -1591.8551 -1591.8551 137.55044 209.75296 78.380804 124.51755 -1591.8551 0 105300 -1591.8552 -1591.8552 -3.115636 -1.6221916 -5.6908746 -2.0338418 -1591.8552 0 105400 -1591.8552 -1591.8552 0.40232074 0.47660648 0.62532889 0.10502685 -1591.8552 0 105500 -1591.8552 -1591.8552 0.00012646421 0.0022644015 -0.00044571419 -0.0014392947 -1591.8552 0 105598 -1591.8552 -1591.8552 4.5199092e-07 3.3398762e-07 7.1620867e-07 3.0577647e-07 -1591.8552 0 Loop time of 0.769148 on 1 procs for 426 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1591.85449251 -1591.85517122 -1591.85517122 Force two-norm initial, final = 1.39964 9.77259e-10 Force max component initial, final = 1.15955 8.22888e-10 Final line search alpha, max atom move = 1 8.22888e-10 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56362 | 0.56362 | 0.56362 | 0.0 | 73.28 Neigh | 0.10831 | 0.10831 | 0.10831 | 0.0 | 14.08 Comm | 0.029074 | 0.029074 | 0.029074 | 0.0 | 3.78 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.06 Other | | 0.0676 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59603 ave 59603 max 59603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59603 Ave neighs/atom = 513.819 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 : 105598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105598 -1591.9434 -1591.9434 -386.03753 371.10108 -511.60066 -1017.613 -1591.9434 0 105600 -1591.9434 -1591.9434 -151.40413 -257.26749 -165.02028 -31.924606 -1591.9434 0 105700 -1591.944 -1591.944 -0.29830646 -11.206125 11.226391 -0.91518488 -1591.944 0 105800 -1591.944 -1591.944 1.6820977 1.4682414 2.0380138 1.5400378 -1591.944 0 105888 -1591.944 -1591.944 -0.3216167 -0.3836482 -0.51233272 -0.068869163 -1591.944 0 Loop time of 0.551241 on 1 procs for 290 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 = -1591.94335728 -1591.94404954 -1591.94404954 Force two-norm initial, final = 1.42074 0.000873679 Force max component initial, final = 1.16917 0.000588624 Final line search alpha, max atom move = 1 0.000588624 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37753 | 0.37753 | 0.37753 | 0.0 | 68.49 Neigh | 0.10695 | 0.10695 | 0.10695 | 0.0 | 19.40 Comm | 0.021509 | 0.021509 | 0.021509 | 0.0 | 3.90 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.06 Other | | 0.04486 | | | 8.14 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: 59603 ave 59603 max 59603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59603 Ave neighs/atom = 513.819 Neighbor list builds = 98 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 : 105888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105888 -1592.0328 -1592.0328 -410.64079 373.24105 -528.69855 -1076.4649 -1592.0328 0 105900 -1592.0334 -1592.0334 -64.399633 -78.81774 -135.85692 21.475764 -1592.0334 0 106000 -1592.0335 -1592.0335 1.3667215 -6.3138844 1.6957924 8.7182565 -1592.0335 0 106100 -1592.0335 -1592.0335 0.040893327 0.050165422 -0.016567834 0.089082394 -1592.0335 0 106200 -1592.0335 -1592.0335 0.00053147946 -0.009665626 0.0030487633 0.008211301 -1592.0335 0 106249 -1592.0335 -1592.0335 -0.00060674132 -0.00060081776 -0.00060937839 -0.00061002782 -1592.0335 0 Loop time of 0.661357 on 1 procs for 361 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.03278893 -1592.03350974 -1592.03350974 Force two-norm initial, final = 1.48658 1.26757e-06 Force max component initial, final = 1.23674 7.00862e-07 Final line search alpha, max atom move = 1 7.00862e-07 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47324 | 0.47324 | 0.47324 | 0.0 | 71.56 Neigh | 0.10576 | 0.10576 | 0.10576 | 0.0 | 15.99 Comm | 0.025088 | 0.025088 | 0.025088 | 0.0 | 3.79 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.06 Other | | 0.05678 | | | 8.58 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: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106249 -1592.1225 -1592.1225 -388.30236 400.59527 -541.95088 -1023.5515 -1592.1225 0 106300 -1592.1232 -1592.1232 -39.991931 -95.21026 -8.2244033 -16.541128 -1592.1232 0 106400 -1592.1232 -1592.1232 -7.4338224 -15.367233 -6.7831795 -0.15105455 -1592.1232 0 106500 -1592.1232 -1592.1232 0.021068262 1.84291 -0.58065166 -1.1990535 -1592.1232 0 106600 -1592.1232 -1592.1232 0.00015540001 0.000148289 0.00014955542 0.00016835562 -1592.1232 0 106700 -1592.1232 -1592.1232 1.0214537e-07 1.0536579e-07 1.8841151e-07 1.2658801e-08 -1592.1232 0 106719 -1592.1232 -1592.1232 8.2483348e-08 9.3732441e-08 9.6416581e-08 5.7301021e-08 -1592.1232 0 Loop time of 0.878319 on 1 procs for 470 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.12247281 -1592.12317763 -1592.12317763 Force two-norm initial, final = 1.45205 2.27029e-10 Force max component initial, final = 1.1759 1.10766e-10 Final line search alpha, max atom move = 1 1.10766e-10 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63203 | 0.63203 | 0.63203 | 0.0 | 71.96 Neigh | 0.13567 | 0.13567 | 0.13567 | 0.0 | 15.45 Comm | 0.033489 | 0.033489 | 0.033489 | 0.0 | 3.81 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.06 Other | | 0.07649 | | | 8.71 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: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 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 : 106719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106719 -1592.2119 -1592.2119 -386.96259 415.4806 -556.34186 -1020.0265 -1592.2119 0 106800 -1592.2126 -1592.2126 -33.709642 -49.841164 21.241506 -72.529266 -1592.2126 0 106900 -1592.2127 -1592.2127 3.5601851 3.2129375 7.2485242 0.2190936 -1592.2127 0 107000 -1592.2127 -1592.2127 -0.81208862 -0.62306596 -0.70261324 -1.1105867 -1592.2127 0 107100 -1592.2127 -1592.2127 -0.00081373275 0.0019007835 -0.0018401841 -0.0025017976 -1592.2127 0 107200 -1592.2127 -1592.2127 -3.4680108e-06 -3.8524438e-06 -2.8546655e-06 -3.696923e-06 -1592.2127 0 107291 -1592.2127 -1592.2127 7.0466033e-09 8.0551867e-08 -6.0048342e-08 6.3628414e-10 -1592.2127 0 Loop time of 1.03238 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.21194941 -1592.21265205 -1592.21265205 Force two-norm initial, final = 1.46121 2.03478e-10 Force max component initial, final = 1.17181 9.25325e-11 Final line search alpha, max atom move = 1 9.25325e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75219 | 0.75219 | 0.75219 | 0.0 | 72.86 Neigh | 0.15104 | 0.15104 | 0.15104 | 0.0 | 14.63 Comm | 0.039021 | 0.039021 | 0.039021 | 0.0 | 3.78 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.06 Other | | 0.08938 | | | 8.66 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: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 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 : 107291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107291 -1592.3009 -1592.3009 -372.73957 428.25073 -601.62975 -944.83969 -1592.3009 0 107300 -1592.3014 -1592.3014 -99.54222 -17.419472 -104.97242 -176.23476 -1592.3014 0 107400 -1592.3016 -1592.3016 5.4258307 -1.6531649 -9.4858589 27.416516 -1592.3016 0 107469 -1592.3016 -1592.3016 0.033551861 0.04583434 0.023934309 0.030886935 -1592.3016 0 Loop time of 0.386024 on 1 procs for 178 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 = -1592.30087491 -1592.30156985 -1592.30156985 Force two-norm initial, final = 1.42189 8.88918e-05 Force max component initial, final = 1.0854 5.26493e-05 Final line search alpha, max atom move = 1 5.26493e-05 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22785 | 0.22785 | 0.22785 | 0.0 | 59.02 Neigh | 0.11447 | 0.11447 | 0.11447 | 0.0 | 29.65 Comm | 0.016006 | 0.016006 | 0.016006 | 0.0 | 4.15 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.05 Other | | 0.02745 | | | 7.11 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: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 108 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 : 107469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107469 -1592.3889 -1592.3889 -345.52726 465.84582 -583.6234 -918.8042 -1592.3889 0 107500 -1592.3895 -1592.3895 -33.642427 -22.518015 -116.53571 38.12644 -1592.3895 0 107600 -1592.3895 -1592.3895 -8.9118109 -2.7691732 -13.761464 -10.204795 -1592.3895 0 107700 -1592.3895 -1592.3895 -0.33224704 -0.2275517 -0.4479433 -0.32124613 -1592.3895 0 107759 -1592.3895 -1592.3895 -0.013934022 0.01959028 -0.035965622 -0.025426724 -1592.3895 0 Loop time of 0.54078 on 1 procs for 290 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.38887074 -1592.38952399 -1592.38952399 Force two-norm initial, final = 1.40362 5.83369e-05 Force max component initial, final = 1.05545 4.13142e-05 Final line search alpha, max atom move = 1 4.13142e-05 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36255 | 0.36255 | 0.36255 | 0.0 | 67.04 Neigh | 0.11493 | 0.11493 | 0.11493 | 0.0 | 21.25 Comm | 0.021158 | 0.021158 | 0.021158 | 0.0 | 3.91 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.05 Other | | 0.04177 | | | 7.72 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: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 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 : 107759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107759 -1592.4753 -1592.4753 -372.22313 460.55345 -595.95936 -981.2635 -1592.4753 0 107800 -1592.476 -1592.476 -11.289106 -11.812852 -13.897013 -8.1574526 -1592.476 0 107900 -1592.476 -1592.476 0.44983489 -2.5660262 -2.1754411 6.090972 -1592.476 0 108000 -1592.476 -1592.476 -0.15753425 -0.32874089 -0.066797392 -0.077064458 -1592.476 0 108100 -1592.476 -1592.476 -7.2856757e-05 0.00050561153 -0.00034863601 -0.00037554579 -1592.476 0 108200 -1592.476 -1592.476 1.9648422e-06 4.6262855e-06 -4.1484523e-06 5.4166936e-06 -1592.476 0 108265 -1592.476 -1592.476 1.2242326e-07 1.4704289e-07 6.1336126e-08 1.5889077e-07 -1592.476 0 Loop time of 0.889042 on 1 procs for 506 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.47533736 -1592.47599597 -1592.47599597 Force two-norm initial, final = 1.46151 2.87055e-10 Force max component initial, final = 1.12716 1.82517e-10 Final line search alpha, max atom move = 1 1.82517e-10 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6658 | 0.6658 | 0.6658 | 0.0 | 74.89 Neigh | 0.10974 | 0.10974 | 0.10974 | 0.0 | 12.34 Comm | 0.033113 | 0.033113 | 0.033113 | 0.0 | 3.72 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.07 Other | | 0.07968 | | | 8.96 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 = 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 : 108265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108265 -1592.5598 -1592.5598 -363.19638 475.66003 -607.60693 -957.64226 -1592.5598 0 108300 -1592.5604 -1592.5604 -55.208635 -116.30154 -164.08464 114.76027 -1592.5604 0 108400 -1592.5605 -1592.5605 -0.02242407 -1.8522062 0.36202351 1.4229105 -1592.5605 0 108500 -1592.5605 -1592.5605 0.55972525 0.43776663 0.77073648 0.47067263 -1592.5605 0 108600 -1592.5605 -1592.5605 0.031983962 0.010833681 0.040968848 0.044149356 -1592.5605 0 108700 -1592.5605 -1592.5605 3.7127647e-05 4.3331827e-05 4.6251423e-05 2.1799692e-05 -1592.5605 0 108800 -1592.5605 -1592.5605 3.0050886e-08 4.2236665e-08 1.8382814e-08 2.9533178e-08 -1592.5605 0 108869 -1592.5605 -1592.5605 7.1071101e-08 1.2515174e-07 9.8961856e-08 -1.0900289e-08 -1592.5605 0 Loop time of 1.01794 on 1 procs for 604 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.55984205 -1592.56047277 -1592.56047277 Force two-norm initial, final = 1.45165 1.87867e-10 Force max component initial, final = 1.09999 1.43745e-10 Final line search alpha, max atom move = 1 1.43745e-10 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79854 | 0.79854 | 0.79854 | 0.0 | 78.45 Neigh | 0.086328 | 0.086328 | 0.086328 | 0.0 | 8.48 Comm | 0.037125 | 0.037125 | 0.037125 | 0.0 | 3.65 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.06 Other | | 0.09518 | | | 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: 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 = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108869 -1592.6418 -1592.6418 -351.97497 490.75753 -618.416 -928.26645 -1592.6418 0 108900 -1592.6424 -1592.6424 -83.485424 -29.091345 -156.03741 -65.327518 -1592.6424 0 109000 -1592.6424 -1592.6424 -11.178883 0.054195986 -19.567437 -14.023408 -1592.6424 0 109100 -1592.6424 -1592.6424 -0.1904505 -0.45518679 -0.31317812 0.19701341 -1592.6424 0 109200 -1592.6424 -1592.6424 0.33453099 0.20246812 0.21280777 0.58831709 -1592.6424 0 109300 -1592.6424 -1592.6424 -0.016131261 -0.0080421261 -0.027528383 -0.012823275 -1592.6424 0 109400 -1592.6424 -1592.6424 -6.5889021e-05 -0.00021360612 -6.2515412e-05 7.8454471e-05 -1592.6424 0 109500 -1592.6424 -1592.6424 -3.923617e-06 -5.3269387e-06 -3.1886595e-06 -3.255253e-06 -1592.6424 0 109523 -1592.6424 -1592.6424 8.9473649e-07 2.7317945e-06 6.5935088e-07 -7.0693594e-07 -1592.6424 0 Loop time of 1.09548 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.64183466 -1592.64243094 -1592.64243094 Force two-norm initial, final = 1.43676 4.94634e-09 Force max component initial, final = 1.06621 3.13754e-09 Final line search alpha, max atom move = 1 3.13754e-09 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84026 | 0.84026 | 0.84026 | 0.0 | 76.70 Neigh | 0.11657 | 0.11657 | 0.11657 | 0.0 | 10.64 Comm | 0.040071 | 0.040071 | 0.040071 | 0.0 | 3.66 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.06 Other | | 0.09777 | | | 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: 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 = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109523 -1592.7208 -1592.7208 -360.97863 452.92253 -639.62517 -896.23324 -1592.7208 0 109600 -1592.7214 -1592.7214 -38.748963 -43.125565 -9.6583225 -63.463001 -1592.7214 0 109700 -1592.7214 -1592.7214 -0.56695683 -3.5431654 3.8046015 -1.9623065 -1592.7214 0 109800 -1592.7214 -1592.7214 0.03714025 -0.37319782 0.077362183 0.40725639 -1592.7214 0 109900 -1592.7214 -1592.7214 0.28996133 0.30259016 0.43075582 0.13653802 -1592.7214 0 110000 -1592.7214 -1592.7214 -6.2845583e-05 0.00039637896 -0.00032725274 -0.00025766297 -1592.7214 0 110067 -1592.7214 -1592.7214 -4.19135e-07 2.4292637e-06 1.8841959e-06 -5.5708646e-06 -1592.7214 0 Loop time of 0.888298 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.72082746 -1592.72138525 -1592.72138525 Force two-norm initial, final = 1.40294 7.33334e-09 Force max component initial, final = 1.02939 6.39857e-09 Final line search alpha, max atom move = 1 6.39857e-09 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70071 | 0.70071 | 0.70071 | 0.0 | 78.88 Neigh | 0.072522 | 0.072522 | 0.072522 | 0.0 | 8.16 Comm | 0.032487 | 0.032487 | 0.032487 | 0.0 | 3.66 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.01 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.06 Other | | 0.08192 | | | 9.22 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: 59699 ave 59699 max 59699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59699 Ave neighs/atom = 514.647 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110067 -1592.7962 -1592.7962 -322.67074 520.2911 -637.22468 -851.07865 -1592.7962 0 110100 -1592.7967 -1592.7967 -31.399687 44.4784 1.3761967 -140.05366 -1592.7967 0 110200 -1592.7967 -1592.7967 -14.15989 -20.857423 -3.3700751 -18.252172 -1592.7967 0 110300 -1592.7967 -1592.7967 -2.7896958 -2.3011002 1.4006843 -7.4686715 -1592.7967 0 110400 -1592.7967 -1592.7967 -0.068314228 -0.05200883 0.015312148 -0.168246 -1592.7967 0 110500 -1592.7967 -1592.7967 -0.0011363628 -0.0016178199 -0.0011253244 -0.00066594428 -1592.7967 0 110600 -1592.7967 -1592.7967 4.944356e-09 -9.1635496e-09 1.3516042e-07 -1.111638e-07 -1592.7967 0 110639 -1592.7967 -1592.7967 3.0560463e-08 2.4415753e-08 1.3994842e-08 5.3270795e-08 -1592.7967 0 Loop time of 0.96142 on 1 procs for 572 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.79622888 -1592.79673798 -1592.79673798 Force two-norm initial, final = 1.39176 1.32431e-10 Force max component initial, final = 0.977492 6.11838e-11 Final line search alpha, max atom move = 1 6.11838e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72759 | 0.72759 | 0.72759 | 0.0 | 75.68 Neigh | 0.11338 | 0.11338 | 0.11338 | 0.0 | 11.79 Comm | 0.035434 | 0.035434 | 0.035434 | 0.0 | 3.69 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.06 Other | | 0.08428 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59699 ave 59699 max 59699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59699 Ave neighs/atom = 514.647 Neighbor list builds = 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 : 110639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110639 -1592.8674 -1592.8674 -304.19571 534.97159 -644.88702 -802.67171 -1592.8674 0 110700 -1592.8678 -1592.8678 -14.134268 -19.276537 9.3755043 -32.501771 -1592.8678 0 110800 -1592.8678 -1592.8678 -1.6150763 -2.1986588 1.4448189 -4.0913892 -1592.8678 0 110900 -1592.8678 -1592.8678 0.031601395 0.024097023 0.032071637 0.038635525 -1592.8678 0 111000 -1592.8678 -1592.8678 5.0514811e-06 5.8537341e-06 4.5586409e-06 4.7420682e-06 -1592.8678 0 111100 -1592.8678 -1592.8678 4.4022446e-07 2.9697034e-07 2.8246013e-07 7.412429e-07 -1592.8678 0 111109 -1592.8678 -1592.8678 -1.7025838e-07 -4.6710091e-07 1.0095935e-07 -1.4463359e-07 -1592.8678 0 Loop time of 0.781674 on 1 procs for 470 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.86738693 -1592.86784451 -1592.86784451 Force two-norm initial, final = 1.362 5.82045e-10 Force max component initial, final = 0.921868 5.36428e-10 Final line search alpha, max atom move = 1 5.36428e-10 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60633 | 0.60633 | 0.60633 | 0.0 | 77.57 Neigh | 0.074946 | 0.074946 | 0.074946 | 0.0 | 9.59 Comm | 0.028459 | 0.028459 | 0.028459 | 0.0 | 3.64 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.06 Other | | 0.07132 | | | 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: 59699 ave 59699 max 59699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59699 Ave neighs/atom = 514.647 Neighbor list builds = 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 : 111109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111109 -1592.9337 -1592.9337 -283.12536 549.37634 -651.32008 -747.43235 -1592.9337 0 111200 -1592.9341 -1592.9341 -20.798744 -15.765216 -32.397218 -14.233798 -1592.9341 0 111300 -1592.9341 -1592.9341 0.021531301 0.019643107 0.089619552 -0.044668757 -1592.9341 0 111400 -1592.9341 -1592.9341 -0.0001783716 -0.0044338414 -0.0065747604 0.010473487 -1592.9341 0 111500 -1592.9341 -1592.9341 -5.9590326e-05 0.0015521718 -0.00047121703 -0.0012597258 -1592.9341 0 111577 -1592.9341 -1592.9341 6.7537285e-07 8.2372818e-08 6.8379186e-07 1.2599539e-06 -1592.9341 0 Loop time of 0.780573 on 1 procs for 468 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.93368236 -1592.93408443 -1592.93408443 Force two-norm initial, final = 1.32786 1.65374e-09 Force max component initial, final = 0.858402 1.44703e-09 Final line search alpha, max atom move = 1 1.44703e-09 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58926 | 0.58926 | 0.58926 | 0.0 | 75.49 Neigh | 0.093509 | 0.093509 | 0.093509 | 0.0 | 11.98 Comm | 0.028871 | 0.028871 | 0.028871 | 0.0 | 3.70 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.06 Other | | 0.06836 | | | 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: 59699 ave 59699 max 59699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59699 Ave neighs/atom = 514.647 Neighbor list builds = 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 : 111577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111577 -1592.9945 -1592.9945 -259.39516 563.42171 -656.43529 -685.17191 -1592.9945 0 111600 -1592.9948 -1592.9948 40.178628 165.25382 -115.62742 70.909475 -1592.9948 0 111700 -1592.9948 -1592.9948 -61.324026 -35.143508 -51.777511 -97.051058 -1592.9948 0 111800 -1592.9948 -1592.9948 -0.020824972 0.069552172 -0.017473415 -0.11455367 -1592.9948 0 111893 -1592.9948 -1592.9948 0.0028629049 0.0036356888 0.004721064 0.00023196207 -1592.9948 0 Loop time of 0.558613 on 1 procs for 316 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1592.99447751 -1592.99482139 -1592.99482139 Force two-norm initial, final = 1.28998 7.05745e-06 Force max component initial, final = 0.786878 5.42192e-06 Final line search alpha, max atom move = 1 5.42192e-06 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41209 | 0.41209 | 0.41209 | 0.0 | 73.77 Neigh | 0.075459 | 0.075459 | 0.075459 | 0.0 | 13.51 Comm | 0.021008 | 0.021008 | 0.021008 | 0.0 | 3.76 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.06 Other | | 0.04964 | | | 8.89 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: 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 = 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 : 111893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111893 -1593.0491 -1593.0491 -232.9573 577.01862 -660.1426 -615.74793 -1593.0491 0 111900 -1593.0493 -1593.0493 10.628739 8.8255964 -66.844371 89.904992 -1593.0493 0 112000 -1593.0494 -1593.0494 1.3750572 5.2552799 0.87033055 -2.0004388 -1593.0494 0 112069 -1593.0494 -1593.0494 0.13454518 -0.013033845 0.43011004 -0.013440661 -1593.0494 0 Loop time of 0.358695 on 1 procs for 176 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 = -1593.04912353 -1593.04940818 -1593.04940818 Force two-norm initial, final = 1.24928 0.000555426 Force max component initial, final = 0.758115 0.000493951 Final line search alpha, max atom move = 1 0.000493951 Iterations, force evaluations = 176 352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23395 | 0.23395 | 0.23395 | 0.0 | 65.22 Neigh | 0.081909 | 0.081909 | 0.081909 | 0.0 | 22.84 Comm | 0.014316 | 0.014316 | 0.014316 | 0.0 | 3.99 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.06 Other | | 0.02827 | | | 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: 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 = 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 : 112069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112069 -1593.097 -1593.097 -203.66268 590.03671 -661.94056 -539.0842 -1593.097 0 112100 -1593.0972 -1593.0972 8.6979317 12.619929 6.0326044 7.4412618 -1593.0972 0 112200 -1593.0972 -1593.0972 1.0662131 -0.95970834 -0.5881321 4.7464798 -1593.0972 0 112300 -1593.0972 -1593.0972 -0.0033813718 -0.0018367096 0.0085221148 -0.016829521 -1593.0972 0 112400 -1593.0972 -1593.0972 -0.00070966573 0.0010336588 -0.0015163304 -0.0016463256 -1593.0972 0 112500 -1593.0972 -1593.0972 -1.189988e-06 -1.8290487e-06 -1.0211558e-06 -7.1975931e-07 -1593.0972 0 112567 -1593.0972 -1593.0972 -8.8543484e-08 7.8123212e-08 6.0536121e-09 -3.4980728e-07 -1593.0972 0 Loop time of 0.834335 on 1 procs for 498 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1593.09696604 -1593.09719273 -1593.09719273 Force two-norm initial, final = 1.20672 4.22491e-10 Force max component initial, final = 0.760164 4.01717e-10 Final line search alpha, max atom move = 1 4.01717e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66116 | 0.66116 | 0.66116 | 0.0 | 79.24 Neigh | 0.062781 | 0.062781 | 0.062781 | 0.0 | 7.52 Comm | 0.03018 | 0.03018 | 0.03018 | 0.0 | 3.62 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.06 Other | | 0.07959 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112567 -1593.1374 -1593.1374 -171.91551 602.4299 -663.04834 -455.12808 -1593.1374 0 112600 -1593.1375 -1593.1375 17.582908 -2.1088621 50.678291 4.1792954 -1593.1375 0 112700 -1593.1375 -1593.1375 -4.7570882 -7.8708501 -6.9759333 0.57551881 -1593.1375 0 112800 -1593.1375 -1593.1375 -0.0064066365 0.010596445 -0.013504224 -0.016312132 -1593.1375 0 112900 -1593.1375 -1593.1375 -8.5496394e-05 0.00044832449 -0.00071572046 1.0906782e-05 -1593.1375 0 113000 -1593.1375 -1593.1375 1.6432825e-06 2.9450243e-06 2.3498966e-06 -3.650735e-07 -1593.1375 0 113096 -1593.1375 -1593.1375 -3.4662377e-08 -8.2427955e-08 -3.9061173e-09 -1.7653057e-08 -1593.1375 0 Loop time of 0.887458 on 1 procs for 529 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1593.13735377 -1593.13752495 -1593.13752495 Force two-norm initial, final = 1.16498 1.02853e-10 Force max component initial, final = 0.761423 9.46517e-11 Final line search alpha, max atom move = 1 9.46517e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68773 | 0.68773 | 0.68773 | 0.0 | 77.49 Neigh | 0.084918 | 0.084918 | 0.084918 | 0.0 | 9.57 Comm | 0.032427 | 0.032427 | 0.032427 | 0.0 | 3.65 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.06 Other | | 0.08171 | | | 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: 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 = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113096 -1593.1696 -1593.1696 -137.34626 614.02378 -662.10137 -363.96119 -1593.1696 0 113100 -1593.1697 -1593.1697 281.00375 318.66206 195.36561 328.98357 -1593.1697 0 113200 -1593.1698 -1593.1698 -0.40027765 -2.5729987 2.3209059 -0.94874014 -1593.1698 0 113300 -1593.1698 -1593.1698 -0.016233756 -0.007762483 -0.017194106 -0.023744679 -1593.1698 0 113400 -1593.1698 -1593.1698 -3.9668352e-06 2.5670919e-05 -4.5847904e-05 8.2764794e-06 -1593.1698 0 113459 -1593.1698 -1593.1698 -3.6061902e-05 -3.9147688e-05 -3.9840355e-05 -2.9197665e-05 -1593.1698 0 Loop time of 0.589382 on 1 procs for 363 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1593.16964284 -1593.16976452 -1593.16976452 Force two-norm initial, final = 1.12534 7.44463e-08 Force max component initial, final = 0.760323 4.5752e-08 Final line search alpha, max atom move = 1 4.5752e-08 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47003 | 0.47003 | 0.47003 | 0.0 | 79.75 Neigh | 0.042168 | 0.042168 | 0.042168 | 0.0 | 7.15 Comm | 0.021421 | 0.021421 | 0.021421 | 0.0 | 3.63 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.07 Other | | 0.05526 | | | 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: 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 = 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 : 113459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113459 -1593.1932 -1593.1932 -100.15962 624.71199 -659.48376 -265.70708 -1593.1932 0 113500 -1593.1933 -1593.1933 -0.25016036 -0.035116701 6.0203801 -6.7357445 -1593.1933 0 113600 -1593.1933 -1593.1933 -1.4015619 -0.77845909 0.27926611 -3.7054928 -1593.1933 0 113700 -1593.1933 -1593.1933 0.050284737 1.1265904 -0.3563984 -0.61933776 -1593.1933 0 113800 -1593.1933 -1593.1933 0.90162211 0.85594159 1.0931162 0.75580855 -1593.1933 0 113900 -1593.1933 -1593.1933 -0.00039183543 -0.00072083785 0.001705118 -0.0021597864 -1593.1933 0 114000 -1593.1933 -1593.1933 2.7833649e-06 -5.1355172e-06 4.1822129e-06 9.303399e-06 -1593.1933 0 114100 -1593.1933 -1593.1933 -1.3900367e-07 4.113468e-07 -2.145155e-07 -6.1384231e-07 -1593.1933 0 114105 -1593.1933 -1593.1933 6.0918703e-08 5.4580028e-07 -7.1899936e-08 -2.9114423e-07 -1593.1933 0 Loop time of 0.998699 on 1 procs for 646 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1593.19320882 -1593.19328939 -1593.19328939 Force two-norm initial, final = 1.09087 8.90464e-10 Force max component initial, final = 0.757308 6.26727e-10 Final line search alpha, max atom move = 1 6.26727e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.826 | 0.826 | 0.826 | 0.0 | 82.71 Neigh | 0.039986 | 0.039986 | 0.039986 | 0.0 | 4.00 Comm | 0.035132 | 0.035132 | 0.035132 | 0.0 | 3.52 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.06 Other | | 0.09677 | | | 9.69 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: 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 = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114105 -1593.2075 -1593.2075 -60.460217 634.366 -655.15839 -160.58827 -1593.2075 0 114200 -1593.2075 -1593.2075 -1.736786 0.019833678 5.3411893 -10.571381 -1593.2075 0 114300 -1593.2075 -1593.2075 -0.054319621 -0.24529189 -0.049877409 0.13221044 -1593.2075 0 114400 -1593.2075 -1593.2075 0.081229927 -0.00042812751 -0.069279051 0.31339696 -1593.2075 0 114500 -1593.2075 -1593.2075 0.00026809526 0.0059962323 -0.0048834204 -0.00030852617 -1593.2075 0 114600 -1593.2075 -1593.2075 3.9323818e-07 3.8410579e-07 4.306704e-07 3.6493836e-07 -1593.2075 0 114612 -1593.2075 -1593.2075 -6.5783996e-07 -1.1130937e-06 -2.2484957e-07 -6.3557657e-07 -1593.2075 0 Loop time of 0.792335 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1593.20745416 -1593.2075049 -1593.2075049 Force two-norm initial, final = 1.06483 1.53631e-09 Force max component initial, final = 0.752335 1.27813e-09 Final line search alpha, max atom move = 1 1.27813e-09 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65009 | 0.65009 | 0.65009 | 0.0 | 82.05 Neigh | 0.033563 | 0.033563 | 0.033563 | 0.0 | 4.24 Comm | 0.028936 | 0.028936 | 0.028936 | 0.0 | 3.65 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.07 Other | | 0.07907 | | | 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: 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 = 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 : 114612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114612 -1593.2118 -1593.2118 -18.390817 642.85454 -649.1048 -48.922188 -1593.2118 0 114700 -1593.2119 -1593.2119 -0.15119667 -0.85886861 0.35399872 0.051279873 -1593.2119 0 114800 -1593.2119 -1593.2119 -0.011372531 0.37774353 -0.3983657 -0.013495428 -1593.2119 0 114900 -1593.2119 -1593.2119 0.094558413 -0.017747622 0.20521727 0.096205588 -1593.2119 0 Loop time of 0.418744 on 1 procs for 288 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1593.21181818 -1593.21185328 -1593.21185328 Force two-norm initial, final = 1.05071 0.000305456 Force max component initial, final = 0.745379 0.000235665 Final line search alpha, max atom move = 1 0.000235665 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35304 | 0.35304 | 0.35304 | 0.0 | 84.31 Neigh | 0.0091813 | 0.0091813 | 0.0091813 | 0.0 | 2.19 Comm | 0.014796 | 0.014796 | 0.014796 | 0.0 | 3.53 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.07 Other | | 0.04136 | | | 9.88 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: 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: 0:03:12 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.98826 3.98826 3.98826 Created orthogonal box = (0 0 0) to (4.88461 2.82013 133.552) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.51281 5.64026 6.90788 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.3344 ghost atom cutoff = 12.3344 binsize = 6.1672, 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 -1562.7365 -1562.7365 122437.31 -9663.3742 -9663.3742 386638.68 -1562.7365 0 100 -1586.8015 -1586.8015 -2744.0209 -5933.535 -1068.4333 -1230.0945 -1586.8015 0 200 -1587.0007 -1587.0007 984.61479 2898.5805 -1119.9112 1175.1751 -1587.0007 0 300 -1587.0215 -1587.0215 160.00537 -218.70432 234.48594 464.23449 -1587.0215 0 400 -1587.0384 -1587.0384 -108.78777 104.4444 -400.69524 -30.112466 -1587.0384 0 500 -1590.8171 -1590.8171 1101.4044 2046.6882 -2438.992 3696.517 -1590.8171 0 600 -1592.1075 -1592.1075 879.03089 1317.6351 509.57479 809.88278 -1592.1075 0 700 -1592.2831 -1592.2831 79.044133 936.31961 -73.127941 -626.05927 -1592.2831 0 800 -1592.367 -1592.367 -198.66193 1051.5367 -459.78641 -1187.7361 -1592.367 0 900 -1592.7195 -1592.7195 356.51707 1858.4808 -982.33908 193.40948 -1592.7195 0 1000 -1592.7882 -1592.7882 -317.33853 361.37213 -96.597373 -1216.7904 -1592.7882 0 1100 -1592.7933 -1592.7933 -8.5712321 31.92006 323.62696 -381.26072 -1592.7933 0 1200 -1592.8079 -1592.8079 58.520557 8.3793031 112.47907 54.703297 -1592.8079 0 1300 -1592.811 -1592.811 180.51505 -544.42398 817.63399 268.33516 -1592.811 0 1400 -1592.8121 -1592.8121 139.24219 124.04406 318.5506 -24.868082 -1592.8121 0 1500 -1592.8141 -1592.8141 -9.7204206 48.433339 -48.361054 -29.233547 -1592.8141 0 1600 -1592.8142 -1592.8142 12.585945 28.310204 38.929378 -29.481747 -1592.8142 0 1700 -1592.8143 -1592.8143 12.893701 -3.7639895 21.914335 20.530757 -1592.8143 0 1800 -1592.8143 -1592.8143 -17.66864 -13.727793 -14.612762 -24.665367 -1592.8143 0 1900 -1592.8144 -1592.8144 6.267274 28.641377 18.006126 -27.845681 -1592.8144 0 2000 -1592.8144 -1592.8144 -3.4556166 0.43572917 -4.2680907 -6.5344883 -1592.8144 0 2100 -1592.8144 -1592.8144 2.0218947 2.0409892 -0.028746528 4.0534414 -1592.8144 0 2200 -1592.8144 -1592.8144 1.0686825 1.4014907 1.2376711 0.56688585 -1592.8144 0 2300 -1592.8144 -1592.8144 0.14801602 0.34432084 0.33967459 -0.23994737 -1592.8144 0 2400 -1592.8144 -1592.8144 0.03018702 0.086584516 -0.033242684 0.03721923 -1592.8144 0 2500 -1592.8144 -1592.8144 -0.037438175 -0.047570156 -0.025995013 -0.038749356 -1592.8144 0 2600 -1592.8144 -1592.8144 -0.034266896 -0.06684346 -0.036969362 0.0010121345 -1592.8144 0 2700 -1592.8144 -1592.8144 -0.011483709 -0.02816507 -0.035521247 0.029235188 -1592.8144 0 2800 -1592.8144 -1592.8144 -0.0059678927 -0.028713876 -0.011852989 0.022663187 -1592.8144 0 2900 -1592.8144 -1592.8144 -0.00011835607 -0.00025961227 0.00012333301 -0.00021878896 -1592.8144 0 2955 -1592.8144 -1592.8144 4.9961209e-05 -0.00062324417 0.00040202926 0.00037109853 -1592.8144 0 Loop time of 6.44526 on 1 procs for 2955 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1562.7364932 -1592.81442007 -1592.81442007 Force two-norm initial, final = 484.212 1.73711e-06 Force max component initial, final = 443.961 7.17348e-07 Final line search alpha, max atom move = 1 7.17348e-07 Iterations, force evaluations = 2955 5905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0543 | 4.0543 | 4.0543 | 0.0 | 62.90 Neigh | 1.5923 | 1.5923 | 1.5923 | 0.0 | 24.70 Comm | 0.27128 | 0.27128 | 0.27128 | 0.0 | 4.21 Output | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5266 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58794 ave 58794 max 58794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58794 Ave neighs/atom = 506.845 Neighbor list builds = 1406 Dangerous builds = 880 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2955 -1562.5592 -1562.5592 121813.43 25407.418 -43712.722 383745.6 -1562.5592 0 3000 -1585.7895 -1585.7895 5079.4219 1408.8751 9647.3786 4182.0119 -1585.7895 0 3100 -1586.453 -1586.453 1174.1997 2334.8736 127.34955 1060.376 -1586.453 0 3200 -1586.5686 -1586.5686 442.05087 -1165.9992 3029.9593 -537.80752 -1586.5686 0 3300 -1588.1248 -1588.1248 -29130.67 -55501.474 -22621.952 -9268.5857 -1588.1248 0 3400 -1591.5693 -1591.5693 -5465.607 -10813.17 -2794.5688 -2789.0824 -1591.5693 0 3500 -1592.4637 -1592.4637 -1845.5993 -2467.8368 -2178.2258 -890.73514 -1592.4637 0 3600 -1592.7694 -1592.7694 -604.89505 -171.15428 -225.0231 -1418.5078 -1592.7694 0 3700 -1592.926 -1592.926 -1571.1881 -5694.853 2307.9234 -1326.6348 -1592.926 0 3800 -1593.0518 -1593.0518 881.28783 1756.9724 2254.0779 -1367.1869 -1593.0518 0 3900 -1593.1448 -1593.1448 -580.8906 1222.8261 -2046.9496 -918.54836 -1593.1448 0 4000 -1593.1655 -1593.1655 -690.57533 -299.50722 -913.92551 -858.29326 -1593.1655 0 4100 -1593.1698 -1593.1698 -99.284967 -103.12345 -185.49611 -9.2353473 -1593.1698 0 4200 -1593.1726 -1593.1726 88.897431 127.73254 -1.5078942 140.46765 -1593.1726 0 4300 -1593.1737 -1593.1737 -64.505246 -109.83826 5.3664797 -89.043955 -1593.1737 0 4400 -1593.174 -1593.174 -84.197248 -106.75879 -135.06966 -10.763297 -1593.174 0 4500 -1593.1742 -1593.1742 -63.073045 -78.846825 -54.757396 -55.614914 -1593.1742 0 4600 -1593.1742 -1593.1742 8.6280418 9.0338582 2.4101776 14.44009 -1593.1742 0 4700 -1593.1742 -1593.1742 1.3154974 -10.104052 9.913181 4.1373632 -1593.1742 0 4800 -1593.1742 -1593.1742 -28.421854 -15.297831 12.045621 -82.013352 -1593.1742 0 4900 -1593.1742 -1593.1742 0.7652945 0.2521665 0.16501604 1.878701 -1593.1742 0 5000 -1593.1742 -1593.1742 -2.0755586 -7.4547285 6.3982722 -5.1702195 -1593.1742 0 5100 -1593.1742 -1593.1742 3.0085471 1.1001086 2.779626 5.1459067 -1593.1742 0 5200 -1593.1742 -1593.1742 -1.0818945 -0.30528175 -1.8367367 -1.103665 -1593.1742 0 5300 -1593.1742 -1593.1742 0.13916783 -0.26324999 0.43838563 0.24236785 -1593.1742 0 5400 -1593.1742 -1593.1742 0.36443552 0.077729148 1.2410842 -0.22550677 -1593.1742 0 5500 -1593.1742 -1593.1742 0.47511954 -0.024953201 -0.056059444 1.5063713 -1593.1742 0 5600 -1593.1742 -1593.1742 0.17272052 0.72425611 -0.20671222 0.00061766807 -1593.1742 0 5700 -1593.1742 -1593.1742 0.16946605 0.13737209 0.70023421 -0.32920816 -1593.1742 0 5800 -1593.1742 -1593.1742 0.060193803 -0.21340414 0.19645662 0.19752892 -1593.1742 0 5900 -1593.1742 -1593.1742 0.0024127757 -0.041445321 0.034330965 0.014352684 -1593.1742 0 6000 -1593.1742 -1593.1742 -0.038324708 -0.059897401 0.042902635 -0.097979359 -1593.1742 0 6100 -1593.1742 -1593.1742 -0.0061084374 -0.042900697 0.03814515 -0.013569765 -1593.1742 0 6200 -1593.1742 -1593.1742 0.00010797781 -0.00025698857 -0.00053615103 0.001117073 -1593.1742 0 6300 -1593.1742 -1593.1742 0.00019380544 0.00032653306 2.8427132e-05 0.00022645612 -1593.1742 0 6330 -1593.1742 -1593.1742 -0.00018171709 -0.00011382521 -0.00073386595 0.0003025399 -1593.1742 0 Loop time of 6.9291 on 1 procs for 3375 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1562.55922081 -1593.17421418 -1593.17421418 Force two-norm initial, final = 483.379 9.34973e-07 Force max component initial, final = 440.7 8.44567e-07 Final line search alpha, max atom move = 1 8.44567e-07 Iterations, force evaluations = 3375 6745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7103 | 4.7103 | 4.7103 | 0.0 | 67.98 Neigh | 1.3286 | 1.3286 | 1.3286 | 0.0 | 19.17 Comm | 0.28131 | 0.28131 | 0.28131 | 0.0 | 4.06 Output | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.608 | | | 8.77 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 = 1145 Dangerous builds = 676 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6330 -1589.5143 -1589.5143 16193.089 -18861.986 25527.729 41913.523 -1589.5143 0 6400 -1590.3426 -1590.3426 -2420.7594 -2909.2384 -5486.246 1133.2063 -1590.3426 0 6500 -1590.369 -1590.369 8.8403911 -8.5151165 46.463878 -11.427588 -1590.369 0 6600 -1590.3693 -1590.3693 3.7778237 -31.12542 -9.9554365 52.414327 -1590.3693 0 6700 -1590.3693 -1590.3693 0.0022917495 -1.4532043 1.8275506 -0.36747111 -1590.3693 0 6800 -1590.3693 -1590.3693 -0.10749596 0.082286936 -0.015908204 -0.3888666 -1590.3693 0 6900 -1590.3693 -1590.3693 -0.12360594 -0.40854737 0.025847323 0.011882217 -1590.3693 0 7000 -1590.3693 -1590.3693 -0.0019865112 0.0058794875 -0.0042393411 -0.0075996799 -1590.3693 0 7055 -1590.3693 -1590.3693 0.0068446384 0.0065598272 0.0068346828 0.0071394051 -1590.3693 0 Loop time of 1.49528 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.51428565 -1590.36931004 -1590.36931004 Force two-norm initial, final = 62.1191 1.38147e-05 Force max component initial, final = 48.1283 8.19592e-06 Final line search alpha, max atom move = 1 8.19592e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0154 | 1.0154 | 1.0154 | 0.0 | 67.91 Neigh | 0.29064 | 0.29064 | 0.29064 | 0.0 | 19.44 Comm | 0.060028 | 0.060028 | 0.060028 | 0.0 | 4.01 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.06 Other | | 0.1282 | | | 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: 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 = 257 Dangerous builds = 154 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7055 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7055 -1590.3682 -1590.3682 5.9503 -4.2040277 6.3532818 15.701646 -1590.3682 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: 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 = 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 : 7055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7055 -1590.3682 -1590.3682 5.9503 -4.2040277 6.3532818 15.701646 -1590.3682 0 7100 -1590.3682 -1590.3682 -0.32232101 -1.3442787 0.02361504 0.35370067 -1590.3682 0 7200 -1590.3682 -1590.3682 0.08138442 0.42484888 -0.21966333 0.038967717 -1590.3682 0 7300 -1590.3682 -1590.3682 0.1314056 0.056288214 0.10875522 0.22917336 -1590.3682 0 7400 -1590.3682 -1590.3682 0.10188307 0.085949146 0.15495382 0.064746236 -1590.3682 0 7500 -1590.3682 -1590.3682 2.7019305e-05 1.2968888e-05 3.6433117e-05 3.165591e-05 -1590.3682 0 7567 -1590.3682 -1590.3682 -7.1851194e-06 -1.1567442e-05 -9.9060429e-06 -8.1873389e-08 -1590.3682 0 Loop time of 0.836369 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.3681725 -1590.36817267 -1590.36817267 Force two-norm initial, final = 0.0208513 2.03224e-08 Force max component initial, final = 0.0180512 1.32984e-08 Final line search alpha, max atom move = 1 1.32984e-08 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71414 | 0.71414 | 0.71414 | 0.0 | 85.39 Neigh | 0.0047164 | 0.0047164 | 0.0047164 | 0.0 | 0.56 Comm | 0.029152 | 0.029152 | 0.029152 | 0.0 | 3.49 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.07 Other | | 0.08765 | | | 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7567 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7567 -1590.368 -1590.368 1.6738826 -1.3032416 1.9484604 4.3764291 -1590.368 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: 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 = 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 : 7567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7567 -1590.368 -1590.368 1.6738826 -1.3032416 1.9484604 4.3764291 -1590.368 0 7600 -1590.368 -1590.368 -0.13525072 -0.405432 -0.13389711 0.13357694 -1590.368 0 7700 -1590.368 -1590.368 -0.0038987742 0.0014732478 0.0042398672 -0.017409438 -1590.368 0 7800 -1590.368 -1590.368 0.006758989 0.0020211736 0.0077775266 0.010478267 -1590.368 0 7900 -1590.368 -1590.368 -0.00092829834 -0.0010883065 -0.0013912833 -0.00030530521 -1590.368 0 8000 -1590.368 -1590.368 2.1020946e-07 1.8999874e-07 1.8170237e-07 2.5892726e-07 -1590.368 0 8100 -1590.368 -1590.368 1.7954433e-08 -1.1931721e-09 6.7642493e-08 -1.2586023e-08 -1590.368 0 8123 -1590.368 -1590.368 1.058414e-08 1.0977411e-08 -5.2583063e-11 2.0827592e-08 -1590.368 0 Loop time of 0.885108 on 1 procs for 556 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.36798288 -1590.3679829 -1590.3679829 Force two-norm initial, final = 0.00599215 6.40271e-11 Force max component initial, final = 0.00503132 2.39442e-11 Final line search alpha, max atom move = 1 2.39442e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75945 | 0.75945 | 0.75945 | 0.0 | 85.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030857 | 0.030857 | 0.030857 | 0.0 | 3.49 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.07 Other | | 0.09401 | | | 10.62 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8123 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8123 -1590.3687 -1590.3687 -2.595651 1.6032995 -2.4486988 -6.9415537 -1590.3687 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: 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 = 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 : 8123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8123 -1590.3687 -1590.3687 -2.595651 1.6032995 -2.4486988 -6.9415537 -1590.3687 0 8200 -1590.3687 -1590.3687 -0.02431629 0.090285058 -0.48014161 0.31690768 -1590.3687 0 8278 -1590.3687 -1590.3687 0.012573146 0.010064076 0.01061225 0.017043113 -1590.3687 0 Loop time of 0.25693 on 1 procs for 155 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.36874084 -1590.36874086 -1590.36874086 Force two-norm initial, final = 0.00889634 2.9135e-05 Force max component initial, final = 0.00798029 1.95935e-05 Final line search alpha, max atom move = 1 1.95935e-05 Iterations, force evaluations = 155 310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21785 | 0.21785 | 0.21785 | 0.0 | 84.79 Neigh | 0.0027697 | 0.0027697 | 0.0027697 | 0.0 | 1.08 Comm | 0.0090897 | 0.0090897 | 0.0090897 | 0.0 | 3.54 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.01 Modify | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.07 Other | | 0.02702 | | | 10.52 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: 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 = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8278 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8278 -1590.3682 -1590.3682 1.8441909 -1.1549884 1.7847333 4.9028278 -1590.3682 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: 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 = 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 : 8278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8278 -1590.3682 -1590.3682 1.8441909 -1.1549884 1.7847333 4.9028278 -1590.3682 0 8300 -1590.3682 -1590.3682 0.085975449 1.073451 -0.72370252 -0.091822173 -1590.3682 0 8400 -1590.3682 -1590.3682 -6.0900347e-05 -0.00027462172 -0.00011385131 0.00020577199 -1590.3682 0 8500 -1590.3682 -1590.3682 -1.0830801e-05 1.8430166e-05 -9.0821325e-06 -4.1840436e-05 -1590.3682 0 8600 -1590.3682 -1590.3682 -1.5533497e-07 -5.856991e-08 -6.910992e-08 -3.3832508e-07 -1590.3682 0 8651 -1590.3682 -1590.3682 1.3414035e-08 7.1676471e-09 -6.21061e-08 9.5180558e-08 -1590.3682 0 Loop time of 0.648855 on 1 procs for 373 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 = -1590.3682434 -1590.36824342 -1590.36824342 Force two-norm initial, final = 0.00632354 1.41952e-10 Force max component initial, final = 0.00563649 1.09423e-10 Final line search alpha, max atom move = 1 1.09423e-10 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55354 | 0.55354 | 0.55354 | 0.0 | 85.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022831 | 0.022831 | 0.022831 | 0.0 | 3.52 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.07 Other | | 0.0719 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8651 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8651 -1590.368 -1590.368 0.76419147 -0.43837684 0.67475712 2.0561941 -1590.368 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: 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 = 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 : 8651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8651 -1590.368 -1590.368 0.76419147 -0.43837684 0.67475712 2.0561941 -1590.368 0 8700 -1590.368 -1590.368 0.0060669396 0.037757267 -0.02057632 0.0010198723 -1590.368 0 8800 -1590.368 -1590.368 0.001166038 -0.0022841345 0.0040534028 0.0017288455 -1590.368 0 8900 -1590.368 -1590.368 0.00020099697 0.00081447943 -0.00043801109 0.00022652258 -1590.368 0 9000 -1590.368 -1590.368 0.00022524231 0.00037133903 0.00025615276 4.823514e-05 -1590.368 0 9100 -1590.368 -1590.368 2.0134533e-08 4.0654901e-08 4.1447345e-08 -2.1698647e-08 -1590.368 0 9186 -1590.368 -1590.368 -3.9863713e-08 -7.6943962e-08 -2.669802e-08 -1.5949158e-08 -1590.368 0 Loop time of 0.874328 on 1 procs for 535 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.3679829 -1590.3679829 -1590.3679829 Force two-norm initial, final = 0.00259451 1.15082e-10 Force max component initial, final = 0.00236388 8.84579e-11 Final line search alpha, max atom move = 1 8.84579e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74924 | 0.74924 | 0.74924 | 0.0 | 85.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030478 | 0.030478 | 0.030478 | 0.0 | 3.49 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.07 Other | | 0.09383 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9186 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9186 -1590.368 -1590.368 -0.30322151 0.28825871 -0.42453899 -0.77338426 -1590.368 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: 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 = 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 : 9186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9186 -1590.368 -1590.368 -0.30322151 0.28825871 -0.42453899 -0.77338426 -1590.368 0 9200 -1590.368 -1590.368 0.043956293 -0.10199322 -0.053341153 0.28720326 -1590.368 0 9300 -1590.368 -1590.368 -0.00060836228 8.1700292e-05 -0.00099511499 -0.00091167214 -1590.368 0 9400 -1590.368 -1590.368 7.0307314e-07 -1.3311562e-06 9.3695747e-07 2.5034181e-06 -1590.368 0 9463 -1590.368 -1590.368 -3.5860949e-08 -9.7133612e-09 -5.0103567e-09 -9.2859129e-08 -1590.368 0 Loop time of 0.441511 on 1 procs for 277 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 = -1590.36795932 -1590.36795932 -1590.36795932 Force two-norm initial, final = 0.00115119 1.11709e-10 Force max component initial, final = 0.000889114 1.06755e-10 Final line search alpha, max atom move = 1 1.06755e-10 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37929 | 0.37929 | 0.37929 | 0.0 | 85.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015305 | 0.015305 | 0.015305 | 0.0 | 3.47 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.08 Other | | 0.04649 | | | 10.53 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9463 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9463 -1590.3682 -1590.3682 -1.3705482 1.014885 -1.5237802 -3.6027493 -1590.3682 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: 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 = 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 : 9463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9463 -1590.3682 -1590.3682 -1.3705482 1.014885 -1.5237802 -3.6027493 -1590.3682 0 9500 -1590.3682 -1590.3682 0.014126392 -0.00090474157 0.0094312339 0.033852682 -1590.3682 0 9551 -1590.3682 -1590.3682 -0.0034826066 -0.0068193011 -0.0045549695 0.00092645086 -1590.3682 0 Loop time of 0.141252 on 1 procs for 88 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 = -1590.36817266 -1590.36817267 -1590.36817267 Force two-norm initial, final = 0.00485045 1.07929e-05 Force max component initial, final = 0.00414187 7.83975e-06 Final line search alpha, max atom move = 1 7.83975e-06 Iterations, force evaluations = 88 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12139 | 0.12139 | 0.12139 | 0.0 | 85.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049322 | 0.0049322 | 0.0049322 | 0.0 | 3.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.02 Modify | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.07 Other | | 0.01481 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9551 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9551 -1590.368 -1590.368 0.81524247 -0.60512306 0.89479049 2.15606 -1590.368 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: 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 = 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 : 9551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9551 -1590.368 -1590.368 0.81524247 -0.60512306 0.89479049 2.15606 -1590.368 0 9600 -1590.368 -1590.368 -0.012059785 -0.026807945 -0.014244497 0.0048730869 -1590.368 0 9700 -1590.368 -1590.368 -0.002031653 -0.0029342241 8.5389449e-05 -0.0032461243 -1590.368 0 9800 -1590.368 -1590.368 -0.00012208137 -0.00025084766 -8.9316906e-05 -2.6079547e-05 -1590.368 0 9900 -1590.368 -1590.368 -1.6544966e-05 -2.8830705e-05 -4.2609814e-05 2.1805621e-05 -1590.368 0 10000 -1590.368 -1590.368 7.5979063e-09 7.6674247e-09 3.6663637e-09 1.1459931e-08 -1590.368 0 10099 -1590.368 -1590.368 -6.2135532e-08 -4.4133145e-08 -4.5945733e-08 -9.6327716e-08 -1590.368 0 Loop time of 0.931544 on 1 procs for 548 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.36803637 -1590.36803638 -1590.36803638 Force two-norm initial, final = 0.00289054 1.49365e-10 Force max component initial, final = 0.00247869 1.10742e-10 Final line search alpha, max atom move = 1 1.10742e-10 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79671 | 0.79671 | 0.79671 | 0.0 | 85.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032475 | 0.032475 | 0.032475 | 0.0 | 3.49 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.07 Other | | 0.1016 | | | 10.91 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10099 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10099 -1590.368 -1590.368 0.55188745 -0.41662912 0.62451387 1.4477776 -1590.368 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: 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 = 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 : 10099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10099 -1590.368 -1590.368 0.55188745 -0.41662912 0.62451387 1.4477776 -1590.368 0 10100 -1590.368 -1590.368 -0.34738552 -0.5498403 -0.2470967 -0.24521955 -1590.368 0 10200 -1590.368 -1590.368 -5.2261539e-05 -0.000273444 0.00034813256 -0.00023147317 -1590.368 0 10300 -1590.368 -1590.368 -1.0545223e-07 -1.9226894e-07 -1.0079001e-07 -2.3297754e-08 -1590.368 0 10318 -1590.368 -1590.368 2.1498666e-07 9.5938041e-08 1.8333612e-07 3.6568581e-07 -1590.368 0 Loop time of 0.342723 on 1 procs for 219 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 = -1590.36795932 -1590.36795932 -1590.36795932 Force two-norm initial, final = 0.0019615 6.91521e-10 Force max component initial, final = 0.00166442 4.20407e-10 Final line search alpha, max atom move = 1 4.20407e-10 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29511 | 0.29511 | 0.29511 | 0.0 | 86.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011833 | 0.011833 | 0.011833 | 0.0 | 3.45 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.07 Other | | 0.03548 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10318 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10318 -1590.3679 -1590.3679 0.28504035 -0.23496203 0.34968615 0.74039691 -1590.3679 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: 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 = 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 : 10318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10318 -1590.3679 -1590.3679 0.28504035 -0.23496203 0.34968615 0.74039691 -1590.3679 0 10400 -1590.3679 -1590.3679 -0.00020396507 3.2879888e-05 0.0001500176 -0.0007947927 -1590.3679 0 10500 -1590.3679 -1590.3679 4.288039e-06 8.4925528e-06 2.2205404e-05 -1.783384e-05 -1590.3679 0 10600 -1590.3679 -1590.3679 4.2727487e-07 6.912185e-07 3.8573253e-07 2.0487359e-07 -1590.3679 0 10677 -1590.3679 -1590.3679 -2.4266144e-10 9.0621193e-09 4.1031584e-09 -1.3893262e-08 -1590.3679 0 Loop time of 0.620401 on 1 procs for 359 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.36794149 -1590.36794149 -1590.36794149 Force two-norm initial, final = 0.00103536 2.76712e-11 Force max component initial, final = 0.000851191 1.59723e-11 Final line search alpha, max atom move = 1 1.59723e-11 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52958 | 0.52958 | 0.52958 | 0.0 | 85.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022511 | 0.022511 | 0.022511 | 0.0 | 3.63 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.07 Other | | 0.0678 | | | 10.93 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10677 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10677 -1590.368 -1590.368 0.01818755 -0.053301039 0.074860896 0.033002792 -1590.368 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: 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 = 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 : 10677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10677 -1590.368 -1590.368 0.01818755 -0.053301039 0.074860896 0.033002792 -1590.368 0 10700 -1590.368 -1590.368 -1.9662992e-05 -0.00032236547 -7.1811592e-05 0.00033518809 -1590.368 0 10800 -1590.368 -1590.368 -1.6433841e-08 -9.6810095e-07 8.3003485e-07 8.8764587e-08 -1590.368 0 10841 -1590.368 -1590.368 3.3651828e-08 -9.0676554e-08 -2.9701771e-08 2.2133381e-07 -1590.368 0 Loop time of 0.27721 on 1 procs for 164 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.3679829 -1590.3679829 -1590.3679829 Force two-norm initial, final = 0.000148611 2.83549e-10 Force max component initial, final = 8.60632e-05 2.54454e-10 Final line search alpha, max atom move = 1 2.54454e-10 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23749 | 0.23749 | 0.23749 | 0.0 | 85.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096242 | 0.0096242 | 0.0096242 | 0.0 | 3.47 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.06 Other | | 0.02987 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10841 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10841 -1590.368 -1590.368 0.02426296 0.0039431051 -0.0030775117 0.071923287 -1590.368 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: 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 = 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 : 10841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10841 -1590.368 -1590.368 0.02426296 0.0039431051 -0.0030775117 0.071923287 -1590.368 0 10900 -1590.368 -1590.368 -0.00011465625 -0.00016099491 -5.9893068e-05 -0.00012308078 -1590.368 0 11000 -1590.368 -1590.368 -1.0900597e-07 -6.3402753e-08 -1.2001894e-07 -1.435962e-07 -1590.368 0 11006 -1590.368 -1590.368 -1.2209619e-06 -5.9999045e-07 -2.0986093e-06 -9.6428596e-07 -1590.368 0 Loop time of 0.258026 on 1 procs for 165 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 = -1590.36795479 -1590.36795479 -1590.36795479 Force two-norm initial, final = 8.55082e-05 2.74864e-09 Force max component initial, final = 8.2686e-05 2.41265e-09 Final line search alpha, max atom move = 1 2.41265e-09 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22214 | 0.22214 | 0.22214 | 0.0 | 86.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090067 | 0.0090067 | 0.0090067 | 0.0 | 3.49 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.08 Other | | 0.02664 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59675 ave 59675 max 59675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59675 Ave neighs/atom = 514.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11006 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11006 -1590.3679 -1590.3679 -0.042451386 0.049357064 -0.071785074 -0.10492615 -1590.3679 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: 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 = 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 : 11006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11006 -1590.3679 -1590.3679 -0.042451386 0.049357064 -0.071785074 -0.10492615 -1590.3679 0 11100 -1590.3679 -1590.3679 -2.5630562e-05 -7.7336821e-07 -5.1333052e-05 -2.4785265e-05 -1590.3679 0 11200 -1590.3679 -1590.3679 -5.2501072e-09 3.2826006e-08 1.2975022e-08 -6.155135e-08 -1590.3679 0 11216 -1590.3679 -1590.3679 -1.0691699e-08 3.8484991e-08 -6.6682395e-09 -6.3891849e-08 -1590.3679 0 Loop time of 0.360308 on 1 procs for 210 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.36794149 -1590.36794149 -1590.36794149 Force two-norm initial, final = 0.000175199 9.6607e-11 Force max component initial, final = 0.000120627 7.34527e-11 Final line search alpha, max atom move = 1 7.34527e-11 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30808 | 0.30808 | 0.30808 | 0.0 | 85.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012592 | 0.012592 | 0.012592 | 0.0 | 3.49 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.07 Other | | 0.03934 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11216 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11216 -1590.3679 -1590.3679 -0.10916256 0.094772346 -0.14048818 -0.28177183 -1590.3679 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: 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 = 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 : 11216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11216 -1590.3679 -1590.3679 -0.10916256 0.094772346 -0.14048818 -0.28177183 -1590.3679 0 11300 -1590.3679 -1590.3679 -2.4510908e-05 -0.00013281382 -2.5126419e-05 8.4407516e-05 -1590.3679 0 11332 -1590.3679 -1590.3679 -0.00023240944 -0.00040855779 -0.00020584075 -8.2829774e-05 -1590.3679 0 Loop time of 0.196042 on 1 procs for 116 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.367943 -1590.367943 -1590.367943 Force two-norm initial, final = 0.000402402 5.39214e-07 Force max component initial, final = 0.000323936 4.69695e-07 Final line search alpha, max atom move = 1 4.69695e-07 Iterations, force evaluations = 116 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16771 | 0.16771 | 0.16771 | 0.0 | 85.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068746 | 0.0068746 | 0.0068746 | 0.0 | 3.51 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.07 Other | | 0.0213 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11332 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11332 -1590.3679 -1590.3679 0.06268822 -0.053471815 0.078626845 0.16290963 -1590.3679 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: 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 = 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 : 11332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11332 -1590.3679 -1590.3679 0.06268822 -0.053471815 0.078626845 0.16290963 -1590.3679 0 11400 -1590.3679 -1590.3679 -8.8437777e-07 -0.00014566001 -4.2302015e-06 0.00014723708 -1590.3679 0 11493 -1590.3679 -1590.3679 -2.0569544e-08 -6.6012619e-08 1.0405133e-08 -6.1011454e-09 -1590.3679 0 Loop time of 0.278886 on 1 procs for 161 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 = -1590.3679404 -1590.3679404 -1590.3679404 Force two-norm initial, final = 0.000229955 1.93891e-10 Force max component initial, final = 0.000187288 7.58908e-11 Final line search alpha, max atom move = 1 7.58908e-11 Iterations, force evaluations = 161 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23831 | 0.23831 | 0.23831 | 0.0 | 85.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098155 | 0.0098155 | 0.0098155 | 0.0 | 3.52 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.06 Other | | 0.03055 | | | 10.96 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11493 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11493 -1590.3679 -1590.3679 0.04624249 -0.041709532 0.061656262 0.11878074 -1590.3679 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: 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 = 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 : 11493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11493 -1590.3679 -1590.3679 0.04624249 -0.041709532 0.061656262 0.11878074 -1590.3679 0 11500 -1590.3679 -1590.3679 0.00051093532 -0.00052685672 0.0021328195 -7.3156814e-05 -1590.3679 0 11600 -1590.3679 -1590.3679 8.3772713e-07 1.2837354e-06 7.1354132e-07 5.1590471e-07 -1590.3679 0 11614 -1590.3679 -1590.3679 9.3828175e-07 5.6904453e-06 4.2894275e-06 -7.1650276e-06 -1590.3679 0 Loop time of 0.2075 on 1 procs for 121 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.36794149 -1590.36794149 -1590.36794149 Force two-norm initial, final = 0.000172489 1.30263e-08 Force max component initial, final = 0.000136555 8.23721e-09 Final line search alpha, max atom move = 1 8.23721e-09 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17773 | 0.17773 | 0.17773 | 0.0 | 85.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072303 | 0.0072303 | 0.0072303 | 0.0 | 3.48 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.08 Other | | 0.02235 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11614 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11614 -1590.3679 -1590.3679 -0.021035496 0.019441168 -0.028676715 -0.05387094 -1590.3679 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: 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 = 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 : 11614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11614 -1590.3679 -1590.3679 -0.021035496 0.019441168 -0.028676715 -0.05387094 -1590.3679 0 11624 -1590.3679 -1590.3679 3.9844629e-05 6.9461656e-05 0.00022393748 -0.00017386525 -1590.3679 0 Loop time of 0.0202348 on 1 procs for 10 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 = -1590.36794048 -1590.36794048 -1590.36794048 Force two-norm initial, final = 7.9093e-05 3.04871e-06 Force max component initial, final = 6.19322e-05 1.03353e-06 Final line search alpha, max atom move = 1 1.03353e-06 Iterations, force evaluations = 10 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017258 | 0.017258 | 0.017258 | 0.0 | 85.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 3.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.10 Other | | 0.00225 | | | 11.12 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11624 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11624 -1590.3679 -1590.3679 -0.025166111 0.022343367 -0.03275115 -0.065090551 -1590.3679 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: 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 = 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 : 11624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11624 -1590.3679 -1590.3679 -0.025166111 0.022343367 -0.03275115 -0.065090551 -1590.3679 0 11700 -1590.3679 -1590.3679 -2.0894945e-05 -5.6895367e-05 5.8477002e-05 -6.4266468e-05 -1590.3679 0 11784 -1590.3679 -1590.3679 -1.2653211e-08 -3.8044355e-09 -6.3471928e-09 -2.7808006e-08 -1590.3679 0 Loop time of 0.251165 on 1 procs for 160 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.3679404 -1590.3679404 -1590.3679404 Force two-norm initial, final = 9.36312e-05 2.60353e-10 Force max component initial, final = 7.48308e-05 6.13459e-11 Final line search alpha, max atom move = 1 6.13459e-11 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21633 | 0.21633 | 0.21633 | 0.0 | 86.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086596 | 0.0086596 | 0.0086596 | 0.0 | 3.45 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.07 Other | | 0.02598 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11784 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11784 -1590.3679 -1590.3679 -0.029375486 0.025112338 -0.037269187 -0.075969608 -1590.3679 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: 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 = 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 : 11784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11784 -1590.3679 -1590.3679 -0.029375486 0.025112338 -0.037269187 -0.075969608 -1590.3679 0 11800 -1590.3679 -1590.3679 0.0044663204 0.0036012644 0.00336348 0.0064342168 -1590.3679 0 11900 -1590.3679 -1590.3679 9.3380293e-06 8.7985107e-06 7.1833055e-06 1.2032272e-05 -1590.3679 0 12000 -1590.3679 -1590.3679 3.0237318e-07 1.2920218e-07 4.0257109e-07 3.7534628e-07 -1590.3679 0 12038 -1590.3679 -1590.3679 1.1514675e-07 1.5441849e-07 7.1092195e-08 1.1992957e-07 -1590.3679 0 Loop time of 0.399951 on 1 procs for 254 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.36794124 -1590.36794124 -1590.36794124 Force two-norm initial, final = 0.000107795 2.81147e-10 Force max component initial, final = 8.73378e-05 1.77526e-10 Final line search alpha, max atom move = 1 1.77526e-10 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34424 | 0.34424 | 0.34424 | 0.0 | 86.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01376 | 0.01376 | 0.01376 | 0.0 | 3.44 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.07 Other | | 0.04161 | | | 10.40 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12038 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12038 -1590.3679 -1590.3679 0.015209062 -0.012910837 0.01917145 0.039366572 -1590.3679 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: 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 = 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 : 12038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12038 -1590.3679 -1590.3679 0.015209062 -0.012910837 0.01917145 0.039366572 -1590.3679 0 12051 -1590.3679 -1590.3679 0.00071437676 0.00057536331 0.00072251431 0.00084525266 -1590.3679 0 Loop time of 0.0183699 on 1 procs for 13 steps with 116 atoms 108.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.3679407 -1590.3679407 -1590.3679407 Force two-norm initial, final = 5.56976e-05 2.18494e-06 Force max component initial, final = 4.52574e-05 9.71737e-07 Final line search alpha, max atom move = 1 9.71737e-07 Iterations, force evaluations = 13 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015925 | 0.015925 | 0.015925 | 0.0 | 86.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 0.05 Other | | 0.001799 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12051 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12051 -1590.3679 -1590.3679 0.014880945 -0.011626017 0.01882037 0.037448483 -1590.3679 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: 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 = 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 : 12051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12051 -1590.3679 -1590.3679 0.014880945 -0.011626017 0.01882037 0.037448483 -1590.3679 0 12100 -1590.3679 -1590.3679 1.2081479e-06 1.8874774e-07 4.3202695e-06 -8.8457343e-07 -1590.3679 0 12197 -1590.3679 -1590.3679 -1.0421572e-06 -1.0580221e-06 -8.9427728e-08 -1.9790218e-06 -1590.3679 0 Loop time of 0.237362 on 1 procs for 146 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 = -1590.3679404 -1590.3679404 -1590.3679404 Force two-norm initial, final = 5.30991e-05 2.5923e-09 Force max component initial, final = 4.30523e-05 2.27516e-09 Final line search alpha, max atom move = 1 2.27516e-09 Iterations, force evaluations = 146 292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2038 | 0.2038 | 0.2038 | 0.0 | 85.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081711 | 0.0081711 | 0.0081711 | 0.0 | 3.44 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.07 Other | | 0.0252 | | | 10.62 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12197 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12197 -1590.3679 -1590.3679 0.013123145 -0.011492828 0.017024241 0.033838023 -1590.3679 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: 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 = 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 : 12197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12197 -1590.3679 -1590.3679 0.013123145 -0.011492828 0.017024241 0.033838023 -1590.3679 0 12200 -1590.3679 -1590.3679 -0.0027738662 0.01889028 -0.06041611 0.033204231 -1590.3679 0 12300 -1590.3679 -1590.3679 1.8952797e-07 -1.3192526e-07 4.3377931e-07 2.6672985e-07 -1590.3679 0 12316 -1590.3679 -1590.3679 -3.8125578e-07 -3.1272952e-07 -4.3505509e-07 -3.9598273e-07 -1590.3679 0 Loop time of 0.195234 on 1 procs for 119 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 = -1590.36794032 -1590.36794032 -1590.36794032 Force two-norm initial, final = 4.85021e-05 1.09547e-09 Force max component initial, final = 3.89016e-05 5.00157e-10 Final line search alpha, max atom move = 1 5.00157e-10 Iterations, force evaluations = 119 238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16762 | 0.16762 | 0.16762 | 0.0 | 85.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067189 | 0.0067189 | 0.0067189 | 0.0 | 3.44 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.07 Other | | 0.02072 | | | 10.61 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12316 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12316 -1590.3679 -1590.3679 0.012081424 -0.010782473 0.01595037 0.031076375 -1590.3679 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: 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 = 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 : 12316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12316 -1590.3679 -1590.3679 0.012081424 -0.010782473 0.01595037 0.031076375 -1590.3679 0 12328 -1590.3679 -1590.3679 -0.00038823213 -0.0005258032 -0.000299059 -0.0003398342 -1590.3679 0 Loop time of 0.0227191 on 1 procs for 12 steps with 116 atoms 105.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.36794048 -1590.36794048 -1590.36794048 Force two-norm initial, final = 4.49138e-05 1.53937e-06 Force max component initial, final = 3.57267e-05 6.04485e-07 Final line search alpha, max atom move = 1 6.04485e-07 Iterations, force evaluations = 12 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019206 | 0.019206 | 0.019206 | 0.0 | 84.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 3.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.08 Other | | 0.002687 | | | 11.83 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12328 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12328 -1590.3679 -1590.3679 -0.0062988338 0.0047765733 -0.0081402675 -0.015532807 -1590.3679 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: 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 = 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 : 12328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12328 -1590.3679 -1590.3679 -0.0062988338 0.0047765733 -0.0081402675 -0.015532807 -1590.3679 0 12400 -1590.3679 -1590.3679 3.0319048e-05 3.083662e-05 3.1328967e-05 2.8791557e-05 -1590.3679 0 12452 -1590.3679 -1590.3679 6.0172172e-08 -3.5016178e-07 3.8413703e-07 1.4654126e-07 -1590.3679 0 Loop time of 0.200406 on 1 procs for 124 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.36794037 -1590.36794037 -1590.36794037 Force two-norm initial, final = 2.23281e-05 6.27113e-10 Force max component initial, final = 1.78572e-05 4.4162e-10 Final line search alpha, max atom move = 1 4.4162e-10 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.172 | 0.172 | 0.172 | 0.0 | 85.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069509 | 0.0069509 | 0.0069509 | 0.0 | 3.47 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.08 Other | | 0.02128 | | | 10.62 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12452 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12452 -1590.3679 -1590.3679 -0.0061711365 0.0054794281 -0.0081092043 -0.015883633 -1590.3679 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: 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 = 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 : 12452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12452 -1590.3679 -1590.3679 -0.0061711365 0.0054794281 -0.0081092043 -0.015883633 -1590.3679 0 12500 -1590.3679 -1590.3679 6.0556508e-07 9.2801219e-05 9.2029792e-05 -0.00018301432 -1590.3679 0 12600 -1590.3679 -1590.3679 -7.5738758e-08 -2.6878927e-07 1.1417828e-08 3.0155166e-08 -1590.3679 0 12685 -1590.3679 -1590.3679 1.813493e-08 3.0004041e-08 1.1375104e-08 1.3025645e-08 -1590.3679 0 Loop time of 0.391175 on 1 procs for 233 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.36794032 -1590.36794032 -1590.36794032 Force two-norm initial, final = 2.29051e-05 5.06404e-11 Force max component initial, final = 1.82605e-05 3.44939e-11 Final line search alpha, max atom move = 1 3.44939e-11 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33493 | 0.33493 | 0.33493 | 0.0 | 85.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01382 | 0.01382 | 0.01382 | 0.0 | 3.53 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.01 Modify | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.07 Other | | 0.04209 | | | 10.76 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12685 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12685 -1590.3679 -1590.3679 -0.0064317734 0.0056572111 -0.0083779579 -0.016574573 -1590.3679 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: 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 = 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 : 12685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12685 -1590.3679 -1590.3679 -0.0064317734 0.0056572111 -0.0083779579 -0.016574573 -1590.3679 0 12700 -1590.3679 -1590.3679 3.455307e-05 0.0016929069 -9.044763e-05 -0.0014988001 -1590.3679 0 12800 -1590.3679 -1590.3679 -5.7890074e-08 -1.9109746e-07 -8.3109765e-08 1.00537e-07 -1590.3679 0 12900 -1590.3679 -1590.3679 -6.9041657e-08 1.1517019e-07 -1.8295354e-07 -1.3934162e-07 -1590.3679 0 12910 -1590.3679 -1590.3679 -6.305681e-09 -9.469921e-09 -3.450108e-08 2.5053959e-08 -1590.3679 0 Loop time of 0.382785 on 1 procs for 225 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.36794033 -1590.36794033 -1590.36794033 Force two-norm initial, final = 2.38029e-05 7.20948e-11 Force max component initial, final = 1.90548e-05 3.96639e-11 Final line search alpha, max atom move = 1 3.96639e-11 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32674 | 0.32674 | 0.32674 | 0.0 | 85.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013547 | 0.013547 | 0.013547 | 0.0 | 3.54 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.07 Other | | 0.04213 | | | 11.01 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12910 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12910 -1590.3679 -1590.3679 0.0032484648 -0.0028507757 0.0042224983 0.0083736719 -1590.3679 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: 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 = 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 : 12910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12910 -1590.3679 -1590.3679 0.0032484648 -0.0028507757 0.0042224983 0.0083736719 -1590.3679 0 13000 -1590.3679 -1590.3679 -5.4408358e-08 2.8663947e-07 1.3711108e-07 -5.8697562e-07 -1590.3679 0 13017 -1590.3679 -1590.3679 2.5932099e-08 -2.392703e-08 -2.0769347e-08 1.2249267e-07 -1590.3679 0 Loop time of 0.15781 on 1 procs for 107 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 = -1590.36794032 -1590.36794032 -1590.36794032 Force two-norm initial, final = 1.20137e-05 4.17467e-10 Force max component initial, final = 9.62672e-06 1.40823e-10 Final line search alpha, max atom move = 1 1.40823e-10 Iterations, force evaluations = 107 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13633 | 0.13633 | 0.13633 | 0.0 | 86.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054119 | 0.0054119 | 0.0054119 | 0.0 | 3.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.02 Modify | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.07 Other | | 0.01593 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13017 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13017 -1590.3679 -1590.3679 0.0031833481 -0.0028064402 0.0041554174 0.0082010672 -1590.3679 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: 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 = 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 : 13017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13017 -1590.3679 -1590.3679 0.0031833481 -0.0028064402 0.0041554174 0.0082010672 -1590.3679 0 13100 -1590.3679 -1590.3679 -7.0336283e-06 2.5059668e-06 5.5264955e-06 -2.9133347e-05 -1590.3679 0 13200 -1590.3679 -1590.3679 2.0397672e-09 3.0251051e-08 -1.1702057e-08 -1.2429693e-08 -1590.3679 0 13236 -1590.3679 -1590.3679 -2.4531917e-09 -5.7334717e-09 5.6749722e-09 -7.3010756e-09 -1590.3679 0 Loop time of 0.35783 on 1 procs for 219 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 = -1590.36794032 -1590.36794032 -1590.36794032 Force two-norm initial, final = 1.17893e-05 1.91741e-11 Force max component initial, final = 9.42828e-06 8.39362e-12 Final line search alpha, max atom move = 1 8.39362e-12 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30736 | 0.30736 | 0.30736 | 0.0 | 85.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01231 | 0.01231 | 0.01231 | 0.0 | 3.44 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.01 Modify | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.07 Other | | 0.03787 | | | 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13236 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13236 -1590.3679 -1590.3679 -0.0015835201 0.001397658 -0.0020693265 -0.0040788917 -1590.3679 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: 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 = 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 : 13236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13236 -1590.3679 -1590.3679 -0.0015835201 0.001397658 -0.0020693265 -0.0040788917 -1590.3679 0 13300 -1590.3679 -1590.3679 1.8163997e-05 2.8376197e-05 8.2359325e-06 1.7879861e-05 -1590.3679 0 13400 -1590.3679 -1590.3679 -4.6578759e-07 -2.7448074e-07 3.4865105e-07 -1.4715331e-06 -1590.3679 0 13474 -1590.3679 -1590.3679 -1.0516155e-08 -1.5930538e-08 -4.1249248e-08 2.563132e-08 -1590.3679 0 Loop time of 0.385567 on 1 procs for 238 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.36794032 -1590.36794032 -1590.36794032 Force two-norm initial, final = 5.86657e-06 6.441e-11 Force max component initial, final = 4.68926e-06 4.74218e-11 Final line search alpha, max atom move = 1 4.74218e-11 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33139 | 0.33139 | 0.33139 | 0.0 | 85.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01339 | 0.01339 | 0.01339 | 0.0 | 3.47 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.08 Other | | 0.04043 | | | 10.49 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13474 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13474 -1590.3679 -1590.3679 -0.0015998149 0.0014087359 -0.0020861473 -0.0041220334 -1590.3679 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: 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 = 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 : 13474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13474 -1590.3679 -1590.3679 -0.0015998149 0.0014087359 -0.0020861473 -0.0041220334 -1590.3679 0 13500 -1590.3679 -1590.3679 -6.6759947e-05 -6.9287411e-05 -6.6057603e-05 -6.4934826e-05 -1590.3679 0 13600 -1590.3679 -1590.3679 6.4453741e-07 1.0684401e-06 7.8764185e-07 7.7530268e-08 -1590.3679 0 13611 -1590.3679 -1590.3679 -1.0407014e-06 -7.6654394e-07 -3.9593125e-07 -1.9596291e-06 -1590.3679 0 Loop time of 0.231245 on 1 procs for 137 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.36794032 -1590.36794032 -1590.36794032 Force two-norm initial, final = 5.92265e-06 2.47467e-09 Force max component initial, final = 4.73886e-06 2.25287e-09 Final line search alpha, max atom move = 1 2.25287e-09 Iterations, force evaluations = 137 274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19811 | 0.19811 | 0.19811 | 0.0 | 85.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080976 | 0.0080976 | 0.0080976 | 0.0 | 3.50 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.07 Other | | 0.02484 | | | 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: 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 = 0 Dangerous builds = 0 Total wall time: 0:00:25 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.98826 3.98826 3.98826 Created orthogonal box = (0 0 0) to (4.88461 2.82013 133.552) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.51281 5.64026 6.90788 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.3344 ghost atom cutoff = 12.3344 binsize = 6.1672, 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 -1562.7365 -1562.7365 122437.31 -9663.3742 -9663.3742 386638.68 -1562.7365 0 100 -1586.8015 -1586.8015 -2744.0209 -5933.535 -1068.4333 -1230.0945 -1586.8015 0 200 -1587.0007 -1587.0007 984.61479 2898.5805 -1119.9112 1175.1751 -1587.0007 0 300 -1587.0215 -1587.0215 160.00537 -218.70432 234.48594 464.23449 -1587.0215 0 400 -1587.0384 -1587.0384 -108.78777 104.4444 -400.69524 -30.112466 -1587.0384 0 500 -1590.8171 -1590.8171 1101.4044 2046.6882 -2438.992 3696.517 -1590.8171 0 600 -1592.1075 -1592.1075 879.03089 1317.6351 509.57479 809.88278 -1592.1075 0 700 -1592.2831 -1592.2831 79.044133 936.31961 -73.127941 -626.05927 -1592.2831 0 800 -1592.367 -1592.367 -198.66193 1051.5367 -459.78641 -1187.7361 -1592.367 0 900 -1592.7195 -1592.7195 356.51707 1858.4808 -982.33908 193.40948 -1592.7195 0 1000 -1592.7882 -1592.7882 -317.33853 361.37213 -96.597373 -1216.7904 -1592.7882 0 1100 -1592.7933 -1592.7933 -8.5712321 31.92006 323.62696 -381.26072 -1592.7933 0 1200 -1592.8079 -1592.8079 58.520557 8.3793031 112.47907 54.703297 -1592.8079 0 1300 -1592.811 -1592.811 180.51505 -544.42398 817.63399 268.33516 -1592.811 0 1400 -1592.8121 -1592.8121 139.24219 124.04406 318.5506 -24.868082 -1592.8121 0 1500 -1592.8141 -1592.8141 -9.7204206 48.433339 -48.361054 -29.233547 -1592.8141 0 1600 -1592.8142 -1592.8142 12.585945 28.310204 38.929378 -29.481747 -1592.8142 0 1700 -1592.8143 -1592.8143 12.893701 -3.7639895 21.914335 20.530757 -1592.8143 0 1800 -1592.8143 -1592.8143 -17.66864 -13.727793 -14.612762 -24.665367 -1592.8143 0 1900 -1592.8144 -1592.8144 6.267274 28.641377 18.006126 -27.845681 -1592.8144 0 2000 -1592.8144 -1592.8144 -3.4556166 0.43572917 -4.2680907 -6.5344883 -1592.8144 0 2100 -1592.8144 -1592.8144 2.0218947 2.0409892 -0.028746528 4.0534414 -1592.8144 0 2200 -1592.8144 -1592.8144 1.0686825 1.4014907 1.2376711 0.56688585 -1592.8144 0 2300 -1592.8144 -1592.8144 0.14801602 0.34432084 0.33967459 -0.23994737 -1592.8144 0 2400 -1592.8144 -1592.8144 0.03018702 0.086584516 -0.033242684 0.03721923 -1592.8144 0 2500 -1592.8144 -1592.8144 -0.037438175 -0.047570156 -0.025995013 -0.038749356 -1592.8144 0 2600 -1592.8144 -1592.8144 -0.034266896 -0.06684346 -0.036969362 0.0010121345 -1592.8144 0 2700 -1592.8144 -1592.8144 -0.011483709 -0.02816507 -0.035521247 0.029235188 -1592.8144 0 2800 -1592.8144 -1592.8144 -0.0059678927 -0.028713876 -0.011852989 0.022663187 -1592.8144 0 2900 -1592.8144 -1592.8144 -0.00011835607 -0.00025961227 0.00012333301 -0.00021878896 -1592.8144 0 2955 -1592.8144 -1592.8144 4.9961209e-05 -0.00062324417 0.00040202926 0.00037109853 -1592.8144 0 Loop time of 6.39711 on 1 procs for 2955 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1562.7364932 -1592.81442007 -1592.81442007 Force two-norm initial, final = 484.212 1.73711e-06 Force max component initial, final = 443.961 7.17348e-07 Final line search alpha, max atom move = 1 7.17348e-07 Iterations, force evaluations = 2955 5905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0017 | 4.0017 | 4.0017 | 0.0 | 62.55 Neigh | 1.6058 | 1.6058 | 1.6058 | 0.0 | 25.10 Comm | 0.26978 | 0.26978 | 0.26978 | 0.0 | 4.22 Output | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5191 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58794 ave 58794 max 58794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58794 Ave neighs/atom = 506.845 Neighbor list builds = 1406 Dangerous builds = 880 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2955 -1562.5592 -1562.5592 121813.43 25407.418 -43712.722 383745.6 -1562.5592 0 3000 -1585.7895 -1585.7895 5079.4219 1408.8751 9647.3786 4182.0119 -1585.7895 0 3100 -1586.453 -1586.453 1174.1997 2334.8736 127.34955 1060.376 -1586.453 0 3200 -1586.5686 -1586.5686 442.05087 -1165.9992 3029.9593 -537.80752 -1586.5686 0 3300 -1588.1248 -1588.1248 -29130.67 -55501.474 -22621.952 -9268.5857 -1588.1248 0 3400 -1591.5693 -1591.5693 -5465.607 -10813.17 -2794.5688 -2789.0824 -1591.5693 0 3500 -1592.4637 -1592.4637 -1845.5993 -2467.8368 -2178.2258 -890.73514 -1592.4637 0 3600 -1592.7694 -1592.7694 -604.89505 -171.15428 -225.0231 -1418.5078 -1592.7694 0 3700 -1592.926 -1592.926 -1571.1881 -5694.853 2307.9234 -1326.6348 -1592.926 0 3800 -1593.0518 -1593.0518 881.28783 1756.9724 2254.0779 -1367.1869 -1593.0518 0 3900 -1593.1448 -1593.1448 -580.8906 1222.8261 -2046.9496 -918.54836 -1593.1448 0 4000 -1593.1655 -1593.1655 -690.57533 -299.50722 -913.92551 -858.29326 -1593.1655 0 4100 -1593.1698 -1593.1698 -99.284967 -103.12345 -185.49611 -9.2353473 -1593.1698 0 4200 -1593.1726 -1593.1726 88.897431 127.73254 -1.5078942 140.46765 -1593.1726 0 4300 -1593.1737 -1593.1737 -64.505246 -109.83826 5.3664797 -89.043955 -1593.1737 0 4400 -1593.174 -1593.174 -84.197248 -106.75879 -135.06966 -10.763297 -1593.174 0 4500 -1593.1742 -1593.1742 -63.073045 -78.846825 -54.757396 -55.614914 -1593.1742 0 4600 -1593.1742 -1593.1742 8.6280418 9.0338582 2.4101776 14.44009 -1593.1742 0 4700 -1593.1742 -1593.1742 1.3154974 -10.104052 9.913181 4.1373632 -1593.1742 0 4800 -1593.1742 -1593.1742 -28.421854 -15.297831 12.045621 -82.013352 -1593.1742 0 4900 -1593.1742 -1593.1742 0.7652945 0.2521665 0.16501604 1.878701 -1593.1742 0 5000 -1593.1742 -1593.1742 -2.0755586 -7.4547285 6.3982722 -5.1702195 -1593.1742 0 5100 -1593.1742 -1593.1742 3.0085471 1.1001086 2.779626 5.1459067 -1593.1742 0 5200 -1593.1742 -1593.1742 -1.0818945 -0.30528175 -1.8367367 -1.103665 -1593.1742 0 5300 -1593.1742 -1593.1742 0.13916783 -0.26324999 0.43838563 0.24236785 -1593.1742 0 5400 -1593.1742 -1593.1742 0.36443552 0.077729148 1.2410842 -0.22550677 -1593.1742 0 5500 -1593.1742 -1593.1742 0.47511954 -0.024953201 -0.056059444 1.5063713 -1593.1742 0 5600 -1593.1742 -1593.1742 0.17272052 0.72425611 -0.20671222 0.00061766807 -1593.1742 0 5700 -1593.1742 -1593.1742 0.16946605 0.13737209 0.70023421 -0.32920816 -1593.1742 0 5800 -1593.1742 -1593.1742 0.060193803 -0.21340414 0.19645662 0.19752892 -1593.1742 0 5900 -1593.1742 -1593.1742 0.0024127757 -0.041445321 0.034330965 0.014352684 -1593.1742 0 6000 -1593.1742 -1593.1742 -0.038324708 -0.059897401 0.042902635 -0.097979359 -1593.1742 0 6100 -1593.1742 -1593.1742 -0.0061084374 -0.042900697 0.03814515 -0.013569765 -1593.1742 0 6200 -1593.1742 -1593.1742 0.00010797781 -0.00025698857 -0.00053615103 0.001117073 -1593.1742 0 6300 -1593.1742 -1593.1742 0.00019380544 0.00032653306 2.8427132e-05 0.00022645612 -1593.1742 0 6330 -1593.1742 -1593.1742 -0.00018171709 -0.00011382521 -0.00073386595 0.0003025399 -1593.1742 0 Loop time of 6.84983 on 1 procs for 3375 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1562.55922081 -1593.17421418 -1593.17421418 Force two-norm initial, final = 483.379 9.34973e-07 Force max component initial, final = 440.7 8.44567e-07 Final line search alpha, max atom move = 1 8.44567e-07 Iterations, force evaluations = 3375 6745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6679 | 4.6679 | 4.6679 | 0.0 | 68.15 Neigh | 1.2997 | 1.2997 | 1.2997 | 0.0 | 18.97 Comm | 0.27759 | 0.27759 | 0.27759 | 0.0 | 4.05 Output | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6037 | | | 8.81 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: 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 = 1145 Dangerous builds = 676 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6330 -1593.2094 -1593.2094 192.15758 259.54807 260.14237 56.782298 -1593.2094 0 6400 -1593.2094 -1593.2094 0.34850123 0.41931633 0.13495887 0.4912285 -1593.2094 0 6500 -1593.2094 -1593.2094 -0.47022375 -0.15541006 -0.63316815 -0.62209305 -1593.2094 0 6600 -1593.2094 -1593.2094 0.048488088 0.031869757 -0.016450977 0.13004548 -1593.2094 0 6700 -1593.2094 -1593.2094 0.00067154255 0.0039467134 0.003160235 -0.0050923207 -1593.2094 0 6800 -1593.2094 -1593.2094 6.9173792e-05 0.0001198975 -0.00039889037 0.00048651425 -1593.2094 0 6900 -1593.2094 -1593.2094 1.1913097e-08 4.9477305e-07 -2.7735613e-07 -1.8167762e-07 -1593.2094 0 6976 -1593.2094 -1593.2094 3.9835335e-09 1.329999e-08 -1.3327658e-08 1.1978269e-08 -1593.2094 0 Loop time of 1.05679 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1593.20942704 -1593.2094302 -1593.2094302 Force two-norm initial, final = 0.427011 3.02427e-11 Force max component initial, final = 0.298715 1.53039e-11 Final line search alpha, max atom move = 1 1.53039e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89766 | 0.89766 | 0.89766 | 0.0 | 84.94 Neigh | 0.0098851 | 0.0098851 | 0.0098851 | 0.0 | 0.94 Comm | 0.036826 | 0.036826 | 0.036826 | 0.0 | 3.48 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.07 Other | | 0.1115 | | | 10.55 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: 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 = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6976 -1589.5321 -1589.5321 16050.592 -19032.636 25362.643 41821.769 -1589.5321 0 7000 -1590.3098 -1590.3098 -920.58132 -787.69054 -1809.3059 -164.7475 -1590.3098 0 7100 -1590.3841 -1590.3841 29.1457 58.473979 -32.741924 61.705043 -1590.3841 0 7200 -1590.3863 -1590.3863 1.9146033 21.049152 -41.258595 25.953253 -1590.3863 0 7300 -1590.3863 -1590.3863 -0.7751393 -0.67062671 -0.5165664 -1.1382248 -1590.3863 0 7400 -1590.3863 -1590.3863 0.06940897 0.013060439 0.0090850661 0.18608141 -1590.3863 0 7434 -1590.3863 -1590.3863 0.29311597 0.47624929 0.17708768 0.22601095 -1590.3863 0 Loop time of 1.02824 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1589.53211142 -1590.38633871 -1590.38633871 Force two-norm initial, final = 62.0174 0.000664853 Force max component initial, final = 48.0237 0.000548106 Final line search alpha, max atom move = 1 0.000548106 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64747 | 0.64747 | 0.64747 | 0.0 | 62.97 Neigh | 0.25263 | 0.25263 | 0.25263 | 0.0 | 24.57 Comm | 0.042953 | 0.042953 | 0.042953 | 0.0 | 4.18 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.05 Other | | 0.0845 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 220 Dangerous builds = 133 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7434 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7434 -1590.385 -1590.385 6.6125809 -3.8418153 6.6932619 16.986296 -1590.385 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: 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 = 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 : 7434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7434 -1590.385 -1590.385 6.6125809 -3.8418153 6.6932619 16.986296 -1590.385 0 7500 -1590.385 -1590.385 -0.3069325 -0.93036074 0.052728113 -0.043164883 -1590.385 0 7600 -1590.385 -1590.385 0.00024615228 -0.00051429656 -0.0022815568 0.0035343102 -1590.385 0 7679 -1590.385 -1590.385 0.00091368326 0.0045454373 -0.00351572 0.0017113324 -1590.385 0 Loop time of 0.397407 on 1 procs for 245 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.38496389 -1590.38496408 -1590.38496408 Force two-norm initial, final = 0.0222154 7.04751e-06 Force max component initial, final = 0.0195283 5.22568e-06 Final line search alpha, max atom move = 1 5.22568e-06 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33649 | 0.33649 | 0.33649 | 0.0 | 84.67 Neigh | 0.0046091 | 0.0046091 | 0.0046091 | 0.0 | 1.16 Comm | 0.013937 | 0.013937 | 0.013937 | 0.0 | 3.51 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.07 Other | | 0.04206 | | | 10.58 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: 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 = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7679 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7679 -1590.3845 -1590.3845 2.0522777 -1.4073986 2.1166621 5.4475695 -1590.3845 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: 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 = 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 : 7679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7679 -1590.3845 -1590.3845 2.0522777 -1.4073986 2.1166621 5.4475695 -1590.3845 0 7700 -1590.3845 -1590.3845 -0.084033511 -0.084279302 -0.017551586 -0.15026964 -1590.3845 0 7800 -1590.3845 -1590.3845 0.00037681539 -0.0043963822 -0.00082360019 0.0063504285 -1590.3845 0 7900 -1590.3845 -1590.3845 -3.8877165e-05 0.00010599616 -6.3114886e-05 -0.00015951277 -1590.3845 0 8000 -1590.3845 -1590.3845 -5.4970787e-07 -2.3202172e-07 2.6972393e-06 -4.1143412e-06 -1590.3845 0 8051 -1590.3845 -1590.3845 -2.9550114e-08 -1.2905749e-08 -3.9501799e-08 -3.6242794e-08 -1590.3845 0 Loop time of 0.621982 on 1 procs for 372 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.38453678 -1590.3845368 -1590.3845368 Force two-norm initial, final = 0.00717316 1.18892e-10 Force max component initial, final = 0.00626282 4.54134e-11 Final line search alpha, max atom move = 1 4.54134e-11 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53178 | 0.53178 | 0.53178 | 0.0 | 85.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022244 | 0.022244 | 0.022244 | 0.0 | 3.58 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.07 Other | | 0.06742 | | | 10.84 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8051 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8051 -1590.3851 -1590.3851 -2.2166594 1.4934188 -2.2749317 -5.8684654 -1590.3851 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: 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 = 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 : 8051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8051 -1590.3851 -1590.3851 -2.2166594 1.4934188 -2.2749317 -5.8684654 -1590.3851 0 8100 -1590.3851 -1590.3851 0.00039895772 -0.28304303 0.41865575 -0.13441585 -1590.3851 0 8168 -1590.3851 -1590.3851 0.00089065474 -0.00070784306 -0.00088923688 0.0042690442 -1590.3851 0 Loop time of 0.202002 on 1 procs for 117 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 = -1590.38505699 -1590.38505701 -1590.38505701 Force two-norm initial, final = 0.00768548 5.09053e-06 Force max component initial, final = 0.0067467 4.90792e-06 Final line search alpha, max atom move = 1 4.90792e-06 Iterations, force evaluations = 117 234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17234 | 0.17234 | 0.17234 | 0.0 | 85.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071182 | 0.0071182 | 0.0071182 | 0.0 | 3.52 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.01 Modify | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.07 Other | | 0.02236 | | | 11.07 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8168 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8168 -1590.3847 -1590.3847 1.6428058 -1.1106625 1.6860755 4.3530044 -1590.3847 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: 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 = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8168 -1590.3847 -1590.3847 1.6428058 -1.1106625 1.6860755 4.3530044 -1590.3847 0 8200 -1590.3847 -1590.3847 0.053922341 0.066325981 0.053630064 0.041810979 -1590.3847 0 8300 -1590.3847 -1590.3847 -0.00040657963 -0.00057301725 -0.0013119514 0.00066522974 -1590.3847 0 8400 -1590.3847 -1590.3847 6.6680135e-06 4.1477842e-05 2.3832843e-05 -4.5306645e-05 -1590.3847 0 8494 -1590.3847 -1590.3847 -6.9285053e-07 -7.0557829e-07 -5.0271624e-07 -8.7025705e-07 -1590.3847 0 Loop time of 0.538791 on 1 procs for 326 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 = -1590.38467846 -1590.38467848 -1590.38467848 Force two-norm initial, final = 0.00570404 1.41887e-09 Force max component initial, final = 0.00500445 1.00049e-09 Final line search alpha, max atom move = 1 1.00049e-09 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46209 | 0.46209 | 0.46209 | 0.0 | 85.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018608 | 0.018608 | 0.018608 | 0.0 | 3.45 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.07 Other | | 0.05764 | | | 10.70 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8494 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8494 -1590.3845 -1590.3845 0.57488282 -0.38357306 0.58813134 1.5200902 -1590.3845 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: 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 = 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 : 8494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8494 -1590.3845 -1590.3845 0.57488282 -0.38357306 0.58813134 1.5200902 -1590.3845 0 8500 -1590.3845 -1590.3845 0.080399799 0.040293972 0.057711214 0.14319421 -1590.3845 0 8600 -1590.3845 -1590.3845 -0.00013973932 -0.001855957 0.0012906441 0.00014609487 -1590.3845 0 8700 -1590.3845 -1590.3845 -7.956358e-08 -4.3296745e-07 -2.8962847e-08 2.2323955e-07 -1590.3845 0 8800 -1590.3845 -1590.3845 -1.8581844e-08 4.1302572e-09 -2.1174924e-08 -3.8700867e-08 -1590.3845 0 8821 -1590.3845 -1590.3845 8.651948e-09 -8.8597738e-09 -4.1796925e-08 7.6612543e-08 -1590.3845 0 Loop time of 0.538171 on 1 procs for 327 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.3845368 -1590.3845368 -1590.3845368 Force two-norm initial, final = 0.00198647 1.03567e-10 Force max component initial, final = 0.00174758 8.80779e-11 Final line search alpha, max atom move = 1 8.80779e-11 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4613 | 0.4613 | 0.4613 | 0.0 | 85.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018876 | 0.018876 | 0.018876 | 0.0 | 3.51 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.07 Other | | 0.05749 | | | 10.68 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8821 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8821 -1590.3846 -1590.3846 -0.49214178 0.34276158 -0.51064378 -1.3085431 -1590.3846 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: 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 = 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 : 8821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8821 -1590.3846 -1590.3846 -0.49214178 0.34276158 -0.51064378 -1.3085431 -1590.3846 0 8848 -1590.3846 -1590.3846 0.057490783 0.15679664 -0.17452763 0.19020333 -1590.3846 0 Loop time of 0.0486722 on 1 procs for 27 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 = -1590.38463201 -1590.38463201 -1590.38463201 Force two-norm initial, final = 0.00173052 0.000347872 Force max component initial, final = 0.00150437 0.000218668 Final line search alpha, max atom move = 1 0.000218668 Iterations, force evaluations = 27 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041385 | 0.041385 | 0.041385 | 0.0 | 85.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017509 | 0.0017509 | 0.0017509 | 0.0 | 3.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.07 Other | | 0.005504 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8848 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8848 -1590.3846 -1590.3846 0.43694425 -0.10538009 0.21814718 1.1980657 -1590.3846 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: 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 = 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 : 8848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8848 -1590.3846 -1590.3846 0.43694425 -0.10538009 0.21814718 1.1980657 -1590.3846 0 8875 -1590.3846 -1590.3846 -0.00062382671 0.0013666454 -0.0069252599 0.0036871344 -1590.3846 0 Loop time of 0.0464621 on 1 procs for 27 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.3845548 -1590.3845548 -1590.3845548 Force two-norm initial, final = 0.0014501 1.44276e-05 Force max component initial, final = 0.00137736 7.96165e-06 Final line search alpha, max atom move = 1 7.96165e-06 Iterations, force evaluations = 27 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039757 | 0.039757 | 0.039757 | 0.0 | 85.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016065 | 0.0016065 | 0.0016065 | 0.0 | 3.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.171e-05 | 3.171e-05 | 3.171e-05 | 0.0 | 0.07 Other | | 0.005067 | | | 10.91 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8875 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8875 -1590.3845 -1590.3845 0.11207245 -0.079224525 0.11105305 0.30438882 -1590.3845 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: 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 = 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 : 8875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8875 -1590.3845 -1590.3845 0.11207245 -0.079224525 0.11105305 0.30438882 -1590.3845 0 8900 -1590.3845 -1590.3845 0.001216601 -0.0019213116 0.0025728479 0.0029982668 -1590.3845 0 9000 -1590.3845 -1590.3845 -7.8181997e-07 4.1663538e-06 6.1457419e-06 -1.2657556e-05 -1590.3845 0 9044 -1590.3845 -1590.3845 -7.6230001e-08 -1.0202489e-07 -3.078219e-08 -9.5882918e-08 -1590.3845 0 Loop time of 0.278833 on 1 procs for 169 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 = -1590.3845368 -1590.3845368 -1590.3845368 Force two-norm initial, final = 0.000403019 3.57419e-10 Force max component initial, final = 0.000349942 1.17293e-10 Final line search alpha, max atom move = 1 1.17293e-10 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23864 | 0.23864 | 0.23864 | 0.0 | 85.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097766 | 0.0097766 | 0.0097766 | 0.0 | 3.51 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.07 Other | | 0.03019 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9044 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9044 -1590.3846 -1590.3846 -0.15406115 0.10099166 -0.15671528 -0.40645982 -1590.3846 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: 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 = 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 : 9044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9044 -1590.3846 -1590.3846 -0.15406115 0.10099166 -0.15671528 -0.40645982 -1590.3846 0 9100 -1590.3846 -1590.3846 -0.0001686012 -0.00042572587 -0.00051550189 0.00043542417 -1590.3846 0 9200 -1590.3846 -1590.3846 -0.00019815866 -0.000311956 -0.00010659375 -0.00017592625 -1590.3846 0 9266 -1590.3846 -1590.3846 -1.7135441e-06 2.9453007e-06 -3.3556471e-07 -7.7503683e-06 -1590.3846 0 Loop time of 0.35555 on 1 procs for 222 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.38457803 -1590.38457803 -1590.38457803 Force two-norm initial, final = 0.000529512 9.55942e-09 Force max component initial, final = 0.000467288 8.91024e-09 Final line search alpha, max atom move = 1 8.91024e-09 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30528 | 0.30528 | 0.30528 | 0.0 | 85.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012287 | 0.012287 | 0.012287 | 0.0 | 3.46 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.07 Other | | 0.03768 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9266 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9266 -1590.3846 -1590.3846 0.11037384 -0.073191125 0.11269444 0.29161821 -1590.3846 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: 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 = 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 : 9266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9266 -1590.3846 -1590.3846 0.11037384 -0.073191125 0.11269444 0.29161821 -1590.3846 0 9300 -1590.3846 -1590.3846 -0.0022305212 -0.016006245 0.006140184 0.0031744976 -1590.3846 0 9400 -1590.3846 -1590.3846 4.7025973e-06 2.0105357e-05 -5.8727547e-06 -1.248099e-07 -1590.3846 0 9490 -1590.3846 -1590.3846 5.4752855e-09 6.7388224e-10 1.9781927e-08 -4.0299524e-09 -1590.3846 0 Loop time of 0.356543 on 1 procs for 224 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.38455002 -1590.38455002 -1590.38455002 Force two-norm initial, final = 0.000380634 3.66936e-11 Force max component initial, final = 0.00033526 2.27424e-11 Final line search alpha, max atom move = 1 2.27424e-11 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30668 | 0.30668 | 0.30668 | 0.0 | 86.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012434 | 0.012434 | 0.012434 | 0.0 | 3.49 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.08 Other | | 0.0371 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9490 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9490 -1590.3845 -1590.3845 0.043686104 -0.027798162 0.044021163 0.11483531 -1590.3845 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: 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 = 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 : 9490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9490 -1590.3845 -1590.3845 0.043686104 -0.027798162 0.044021163 0.11483531 -1590.3845 0 9500 -1590.3845 -1590.3845 -0.00056323655 0.006756524 0.0035282943 -0.011974528 -1590.3845 0 9600 -1590.3845 -1590.3845 -3.9913814e-07 9.1805655e-07 -2.2072334e-06 9.1762451e-08 -1590.3845 0 9691 -1590.3845 -1590.3845 3.7283828e-08 3.5980571e-08 1.4869088e-08 6.1001827e-08 -1590.3845 0 Loop time of 0.340544 on 1 procs for 201 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 = -1590.3845368 -1590.3845368 -1590.3845368 Force two-norm initial, final = 0.000149157 1.13292e-10 Force max component initial, final = 0.000132021 7.0131e-11 Final line search alpha, max atom move = 1 7.0131e-11 Iterations, force evaluations = 201 402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29142 | 0.29142 | 0.29142 | 0.0 | 85.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011777 | 0.011777 | 0.011777 | 0.0 | 3.46 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.07 Other | | 0.03705 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9691 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9691 -1590.3845 -1590.3845 -0.023003284 0.017597585 -0.024652235 -0.061955203 -1590.3845 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: 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 = 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 : 9691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9691 -1590.3845 -1590.3845 -0.023003284 0.017597585 -0.024652235 -0.061955203 -1590.3845 0 9700 -1590.3845 -1590.3845 0.034232903 0.038029989 0.0274397 0.037229021 -1590.3845 0 9783 -1590.3845 -1590.3845 -1.6486798e-05 -1.629321e-05 -1.6529446e-05 -1.6637739e-05 -1590.3845 0 Loop time of 0.142603 on 1 procs for 92 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 = -1590.3845384 -1590.3845384 -1590.3845384 Force two-norm initial, final = 8.59348e-05 4.6158e-08 Force max component initial, final = 7.1227e-05 1.91276e-08 Final line search alpha, max atom move = 1 1.91276e-08 Iterations, force evaluations = 92 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12306 | 0.12306 | 0.12306 | 0.0 | 86.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048585 | 0.0048585 | 0.0048585 | 0.0 | 3.41 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.07 Other | | 0.01457 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9783 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9783 -1590.3845 -1590.3845 0.019821368 -0.01448955 0.020893789 0.053059866 -1590.3845 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: 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 = 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 : 9783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9783 -1590.3845 -1590.3845 0.019821368 -0.01448955 0.020893789 0.053059866 -1590.3845 0 9800 -1590.3845 -1590.3845 -0.0010950718 -0.0054839257 0.0046244042 -0.0024256938 -1590.3845 0 9900 -1590.3845 -1590.3845 5.3215785e-06 4.9154696e-06 4.0885113e-06 6.9607547e-06 -1590.3845 0 9974 -1590.3845 -1590.3845 4.9873411e-08 1.1025629e-07 6.5549045e-08 -2.6185099e-08 -1590.3845 0 Loop time of 0.33754 on 1 procs for 191 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 = -1590.38453575 -1590.38453575 -1590.38453575 Force two-norm initial, final = 7.15833e-05 2.0414e-10 Force max component initial, final = 6.10005e-05 1.26757e-10 Final line search alpha, max atom move = 1 1.26757e-10 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28803 | 0.28803 | 0.28803 | 0.0 | 85.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011861 | 0.011861 | 0.011861 | 0.0 | 3.51 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.07 Other | | 0.03736 | | | 11.07 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9974 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9974 -1590.3845 -1590.3845 0.0031655479 -0.0031242119 0.003742028 0.0088788276 -1590.3845 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: 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 = 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 : 9974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9974 -1590.3845 -1590.3845 0.0031655479 -0.0031242119 0.003742028 0.0088788276 -1590.3845 0 10000 -1590.3845 -1590.3845 0.00012353056 -0.00040464903 0.00067819359 9.7047109e-05 -1590.3845 0 10100 -1590.3845 -1590.3845 -3.304708e-08 -4.6314968e-08 -3.1461151e-08 -2.136512e-08 -1590.3845 0 10130 -1590.3845 -1590.3845 5.4473971e-08 1.1643084e-07 3.6907977e-08 1.0083097e-08 -1590.3845 0 Loop time of 0.252557 on 1 procs for 156 steps with 116 atoms 101.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.3845368 -1590.3845368 -1590.3845368 Force two-norm initial, final = 1.57828e-05 1.45644e-10 Force max component initial, final = 1.02076e-05 1.33855e-10 Final line search alpha, max atom move = 1 1.33855e-10 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21707 | 0.21707 | 0.21707 | 0.0 | 85.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087986 | 0.0087986 | 0.0087986 | 0.0 | 3.48 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.07 Other | | 0.02647 | | | 10.48 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10130 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10130 -1590.3845 -1590.3845 0.00050135101 0.00014366093 0.00027509859 0.0010852935 -1590.3845 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: 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 = 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 : 10130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10130 -1590.3845 -1590.3845 0.00050135101 0.00014366093 0.00027509859 0.0010852935 -1590.3845 0 10200 -1590.3845 -1590.3845 5.3685817e-09 1.258709e-06 7.7241526e-07 -2.0150185e-06 -1590.3845 0 10300 -1590.3845 -1590.3845 -1.0794166e-07 -1.2227136e-07 -4.2875413e-08 -1.5867821e-07 -1590.3845 0 10381 -1590.3845 -1590.3845 -3.0319183e-08 -6.813906e-08 1.379604e-09 -2.4198093e-08 -1590.3845 0 Loop time of 0.429851 on 1 procs for 251 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 = -1590.38453582 -1590.38453582 -1590.38453582 Force two-norm initial, final = 4.52927e-06 8.87404e-11 Force max component initial, final = 1.58397e-06 7.83363e-11 Final line search alpha, max atom move = 1 7.83363e-11 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36757 | 0.36757 | 0.36757 | 0.0 | 85.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014968 | 0.014968 | 0.014968 | 0.0 | 3.48 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.07 Other | | 0.04695 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10381 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10381 -1590.3845 -1590.3845 -0.0036668226 0.0029807065 -0.0040170223 -0.0099641521 -1590.3845 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: 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 = 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 : 10381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10381 -1590.3845 -1590.3845 -0.0036668226 0.0029807065 -0.0040170223 -0.0099641521 -1590.3845 0 10400 -1590.3845 -1590.3845 -0.00017584134 0.0010528513 -0.0017181164 0.00013774103 -1590.3845 0 10500 -1590.3845 -1590.3845 3.3010919e-08 4.4646349e-08 3.7060345e-08 1.7326063e-08 -1590.3845 0 10522 -1590.3845 -1590.3845 2.1897684e-08 8.4747607e-09 6.4552064e-08 -7.3337728e-09 -1590.3845 0 Loop time of 0.230343 on 1 procs for 141 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 = -1590.38453575 -1590.38453575 -1590.38453575 Force two-norm initial, final = 1.44668e-05 1.31931e-10 Force max component initial, final = 1.14553e-05 7.42125e-11 Final line search alpha, max atom move = 1 7.42125e-11 Iterations, force evaluations = 141 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19767 | 0.19767 | 0.19767 | 0.0 | 85.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080643 | 0.0080643 | 0.0080643 | 0.0 | 3.50 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.07 Other | | 0.0244 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10522 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10522 -1590.3845 -1590.3845 -0.007834856 0.0058180143 -0.0083090435 -0.021013539 -1590.3845 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: 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 = 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 : 10522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10522 -1590.3845 -1590.3845 -0.007834856 0.0058180143 -0.0083090435 -0.021013539 -1590.3845 0 10600 -1590.3845 -1590.3845 -7.3998489e-05 -3.7379572e-05 -6.4006293e-05 -0.0001206096 -1590.3845 0 10700 -1590.3845 -1590.3845 -3.2533805e-08 1.2963991e-08 7.2461427e-08 -1.8302683e-07 -1590.3845 0 10732 -1590.3845 -1590.3845 -1.3011524e-07 -2.4644187e-07 -9.3612256e-08 -5.0291591e-08 -1590.3845 0 Loop time of 0.343711 on 1 procs for 210 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.38453661 -1590.38453661 -1590.38453661 Force two-norm initial, final = 2.86193e-05 3.24746e-10 Force max component initial, final = 2.41583e-05 2.83323e-10 Final line search alpha, max atom move = 1 2.83323e-10 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29481 | 0.29481 | 0.29481 | 0.0 | 85.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011966 | 0.011966 | 0.011966 | 0.0 | 3.48 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.07 Other | | 0.03664 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10732 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10732 -1590.3845 -1590.3845 0.0044383212 -0.0032639041 0.0046909725 0.011887895 -1590.3845 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: 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 = 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 : 10732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10732 -1590.3845 -1590.3845 0.0044383212 -0.0032639041 0.0046909725 0.011887895 -1590.3845 0 10800 -1590.3845 -1590.3845 5.5652257e-07 4.198565e-06 3.9567549e-07 -2.9246727e-06 -1590.3845 0 10900 -1590.3845 -1590.3845 -8.8466914e-07 1.5428434e-07 -2.5941328e-08 -2.7823504e-06 -1590.3845 0 11000 -1590.3845 -1590.3845 -3.5720006e-08 3.9374932e-10 -1.2718492e-07 1.963115e-08 -1590.3845 0 11077 -1590.3845 -1590.3845 -3.0798424e-08 -3.9200499e-08 -1.9973416e-08 -3.3221356e-08 -1590.3845 0 Loop time of 0.556297 on 1 procs for 345 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.38453607 -1590.38453607 -1590.38453607 Force two-norm initial, final = 1.61035e-05 9.29341e-11 Force max component initial, final = 1.3667e-05 4.5067e-11 Final line search alpha, max atom move = 1 4.5067e-11 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47729 | 0.47729 | 0.47729 | 0.0 | 85.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019267 | 0.019267 | 0.019267 | 0.0 | 3.46 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.07 Other | | 0.0593 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11077 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11077 -1590.3845 -1590.3845 0.003396399 -0.0025543895 0.0036180248 0.0091255616 -1590.3845 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: 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 = 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 : 11077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11077 -1590.3845 -1590.3845 0.003396399 -0.0025543895 0.0036180248 0.0091255616 -1590.3845 0 11100 -1590.3845 -1590.3845 5.4372273e-06 -8.9921728e-08 2.02995e-05 -3.8978964e-06 -1590.3845 0 11200 -1590.3845 -1590.3845 -2.7838261e-08 -3.8263742e-08 -8.7128261e-08 4.187722e-08 -1590.3845 0 11290 -1590.3845 -1590.3845 -5.4130615e-08 -3.1156854e-08 -4.9114167e-08 -8.2120823e-08 -1590.3845 0 Loop time of 0.358407 on 1 procs for 213 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 = -1590.38453575 -1590.38453575 -1590.38453575 Force two-norm initial, final = 1.25215e-05 1.24163e-10 Force max component initial, final = 1.04912e-05 9.44105e-11 Final line search alpha, max atom move = 1 9.44105e-11 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30667 | 0.30667 | 0.30667 | 0.0 | 85.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012408 | 0.012408 | 0.012408 | 0.0 | 3.46 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.07 Other | | 0.03903 | | | 10.89 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11290 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11290 -1590.3845 -1590.3845 0.0023543534 -0.0018450732 0.0025449736 0.0063631596 -1590.3845 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: 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 = 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 : 11290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11290 -1590.3845 -1590.3845 0.0023543534 -0.0018450732 0.0025449736 0.0063631596 -1590.3845 0 11300 -1590.3845 -1590.3845 0.00048723861 0.00046591926 0.00050880868 0.00048698788 -1590.3845 0 11315 -1590.3845 -1590.3845 -2.4130862e-05 -2.1654781e-05 -1.417256e-05 -3.6565246e-05 -1590.3845 0 Loop time of 0.0425141 on 1 procs for 25 steps with 116 atoms 103.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.38453567 -1590.38453567 -1590.38453567 Force two-norm initial, final = 8.97575e-06 1.43956e-07 Force max component initial, final = 7.31543e-06 4.39681e-08 Final line search alpha, max atom move = 1 4.39681e-08 Iterations, force evaluations = 25 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036389 | 0.036389 | 0.036389 | 0.0 | 85.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014384 | 0.0014384 | 0.0014384 | 0.0 | 3.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.07 Modify | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.07 Other | | 0.004627 | | | 10.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11315 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11315 -1590.3845 -1590.3845 0.0012882547 -0.0011573883 0.0014578283 0.003564324 -1590.3845 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: 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 = 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 : 11315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11315 -1590.3845 -1590.3845 0.0012882547 -0.0011573883 0.0014578283 0.003564324 -1590.3845 0 11400 -1590.3845 -1590.3845 -2.2132631e-07 -4.6672239e-07 -3.0390952e-07 1.0665298e-07 -1590.3845 0 11500 -1590.3845 -1590.3845 2.3550781e-07 2.2221974e-07 3.7538773e-07 1.0891597e-07 -1590.3845 0 11552 -1590.3845 -1590.3845 8.3596781e-08 8.0587399e-08 1.3122078e-07 3.8982162e-08 -1590.3845 0 Loop time of 0.376588 on 1 procs for 237 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.38453582 -1590.38453582 -1590.38453582 Force two-norm initial, final = 5.50779e-06 2.16715e-10 Force max component initial, final = 4.09774e-06 1.50858e-10 Final line search alpha, max atom move = 1 1.50858e-10 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32342 | 0.32342 | 0.32342 | 0.0 | 85.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013151 | 0.013151 | 0.013151 | 0.0 | 3.49 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.07 Other | | 0.03971 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11552 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11552 -1590.3845 -1590.3845 -0.00052585619 0.00047928434 -0.00060174151 -0.0014551114 -1590.3845 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: 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 = 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 : 11552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11552 -1590.3845 -1590.3845 -0.00052585619 0.00047928434 -0.00060174151 -0.0014551114 -1590.3845 0 11600 -1590.3845 -1590.3845 3.4364172e-07 9.3770041e-07 6.8715968e-07 -5.9393493e-07 -1590.3845 0 11658 -1590.3845 -1590.3845 2.5337367e-08 6.0489746e-08 -2.8546409e-08 4.4068765e-08 -1590.3845 0 Loop time of 0.185099 on 1 procs for 106 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 = -1590.38453571 -1590.38453571 -1590.38453571 Force two-norm initial, final = 2.36056e-06 1.72223e-10 Force max component initial, final = 1.67287e-06 6.95422e-11 Final line search alpha, max atom move = 1 6.95422e-11 Iterations, force evaluations = 106 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15808 | 0.15808 | 0.15808 | 0.0 | 85.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064623 | 0.0064623 | 0.0064623 | 0.0 | 3.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.02 Modify | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.07 Other | | 0.02041 | | | 11.03 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11658 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11658 -1590.3845 -1590.3845 -0.00078641995 0.00065659122 -0.00087015674 -0.0021456943 -1590.3845 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: 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 = 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 : 11658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11658 -1590.3845 -1590.3845 -0.00078641995 0.00065659122 -0.00087015674 -0.0021456943 -1590.3845 0 11700 -1590.3845 -1590.3845 -3.5680196e-06 -6.2989136e-05 5.406636e-05 -1.7812828e-06 -1590.3845 0 11800 -1590.3845 -1590.3845 -3.2263038e-07 -2.3431251e-07 -1.3462486e-07 -5.9895377e-07 -1590.3845 0 11900 -1590.3845 -1590.3845 1.7984417e-09 -1.1605141e-08 5.0080844e-09 1.1992382e-08 -1590.3845 0 11996 -1590.3845 -1590.3845 -3.5392029e-08 -3.5641097e-08 -6.9765973e-08 -7.6901562e-10 -1590.3845 0 Loop time of 0.574771 on 1 procs for 338 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1590.38453567 -1590.38453567 -1590.38453567 Force two-norm initial, final = 3.1885e-06 9.08248e-11 Force max component initial, final = 2.4668e-06 8.02067e-11 Final line search alpha, max atom move = 1 8.02067e-11 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49081 | 0.49081 | 0.49081 | 0.0 | 85.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020329 | 0.020329 | 0.020329 | 0.0 | 3.54 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.07 Other | | 0.06314 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11996 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11996 -1590.3845 -1590.3845 -0.0010469863 0.00083382152 -0.0011384532 -0.0028363271 -1590.3845 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: 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 = 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 : 11996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11996 -1590.3845 -1590.3845 -0.0010469863 0.00083382152 -0.0011384532 -0.0028363271 -1590.3845 0 12000 -1590.3845 -1590.3845 -2.0950974e-06 6.0380141e-06 -1.5164851e-05 2.8415452e-06 -1590.3845 0 12100 -1590.3845 -1590.3845 4.6758014e-07 7.5807714e-07 1.0301111e-07 5.4165217e-07 -1590.3845 0 12178 -1590.3845 -1590.3845 -1.1754202e-06 -7.1454955e-07 -9.9221534e-07 -1.8194958e-06 -1590.3845 0 Loop time of 0.299048 on 1 procs for 182 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 = -1590.38453568 -1590.38453568 -1590.38453568 Force two-norm initial, final = 4.05037e-06 2.60862e-09 Force max component initial, final = 3.26079e-06 2.09179e-09 Final line search alpha, max atom move = 1 2.09179e-09 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2563 | 0.2563 | 0.2563 | 0.0 | 85.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010348 | 0.010348 | 0.010348 | 0.0 | 3.46 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.07 Other | | 0.03214 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12178 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12178 -1590.3845 -1590.3845 0.00055486354 -0.00043980872 0.00060173194 0.0015026674 -1590.3845 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: 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 = 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 : 12178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12178 -1590.3845 -1590.3845 0.00055486354 -0.00043980872 0.00060173194 0.0015026674 -1590.3845 0 12200 -1590.3845 -1590.3845 6.3504355e-07 6.9815597e-06 4.4868336e-06 -9.5632626e-06 -1590.3845 0 12220 -1590.3845 -1590.3845 -1.0361224e-06 -4.2896774e-05 4.365075e-05 -3.8623426e-06 -1590.3845 0 Loop time of 0.0713189 on 1 procs for 42 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 = -1590.38453567 -1590.38453567 -1590.38453567 Force two-norm initial, final = 2.13247e-06 7.07646e-08 Force max component initial, final = 1.72755e-06 5.01832e-08 Final line search alpha, max atom move = 1 5.01832e-08 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061129 | 0.061129 | 0.061129 | 0.0 | 85.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024738 | 0.0024738 | 0.0024738 | 0.0 | 3.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.04 Modify | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.10 Other | | 0.007619 | | | 10.68 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: 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 = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12220 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12220 -1590.3845 -1590.3845 0.00048987609 -0.00043766003 0.0005793112 0.0013279771 -1590.3845 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: 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 = 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 : 12220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12220 -1590.3845 -1590.3845 0.00048987609 -0.00043766003 0.0005793112 0.0013279771 -1590.3845 0 12230 -1590.3845 -1590.3845 0.00022499335 0.00022194028 0.00022564878 0.00022739099 -1590.3845 0 Loop time of 0.020505 on 1 procs for 10 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 = -1590.38453567 -1590.38453567 -1590.38453567 Force two-norm initial, final = 1.94201e-06 4.53456e-07 Force max component initial, final = 1.52671e-06 2.61421e-07 Final line search alpha, max atom move = 1 2.61421e-07 Iterations, force evaluations = 10 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017499 | 0.017499 | 0.017499 | 0.0 | 85.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 3.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.07 Other | | 0.002274 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 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 ***********************************************************